Showing NP-Card for Chrysospermin C (NP0022298)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:30:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022298 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chrysospermin C | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chrysospermin C is found in Apiocrea chrysosperma, Apiocrea chrysosperma Ap101 and Hypomyces chrysospermus. It was first documented in 1995 (PMID: 7592066). Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[(1,3-dihydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene}amino)-2-methylpropylidene]amino}propylidene)amino]-1-hydroxy-2-methylpropylidene}amino)-1-hydroxy-2-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-N-[({1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)methyl]pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022298 (Chrysospermin C)
Mrv1652307042108063D
278281 0 0 0 0 999 V2000
11.9167 -0.6008 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7748 0.6210 1.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0655 1.9590 1.4160 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0763 2.1314 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1167 3.0003 1.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0079 2.9816 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0436 2.1431 3.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0359 4.0798 2.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0621 4.9476 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5805 4.9681 3.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3530 3.5672 2.9656 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0011 2.6604 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3137 2.3260 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3404 2.1141 2.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3683 3.3014 2.1231 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1024 3.9174 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6934 1.3234 1.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7851 0.4244 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4563 0.3120 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1109 -0.3293 -0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7364 -1.8027 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4161 0.1763 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.4154 -0.8979 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0777 -1.6344 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9281 -0.7449 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
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25.6403 0.1663 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2525 1.3206 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5813 1.5696 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2691 0.6620 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.4103 -3.9147 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8681 -1.8195 2.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4493 2.1208 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0581 3.0656 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4194 1.5353 -0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9897 1.8310 -1.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8089 1.2564 -3.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0842 -0.1504 -3.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7872 -0.8236 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0785 -1.0909 -3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5491 1.9960 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9404 2.6789 -1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 1.4748 -3.1284 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3431 1.6156 -3.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8142 1.0287 -4.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0990 -0.4561 -4.6751 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6161 -1.0708 -5.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 -2.4733 -6.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -0.4134 -6.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 1.2241 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1211 0.8203 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 1.2876 -2.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 0.9798 -0.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3749 -0.3138 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.4643 0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 -1.4390 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 -2.7017 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7266 -3.7336 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -2.5046 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 -3.1240 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -2.5165 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 -4.2221 0.9872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 -4.6746 1.2902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0626 -5.8409 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -5.1228 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 -3.5821 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -2.4672 2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -3.7238 2.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -2.5597 2.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4177 -2.9364 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -2.2663 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7522 -3.2141 1.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4759 -0.7432 0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.2187 0.5463 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4820 0.6817 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6133 1.5584 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6343 2.3934 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9018 2.4570 1.9713 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2100 3.4029 3.0589 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2912 2.7636 3.8702 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.9321 1.5099 1.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1489 1.7924 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6471 2.8940 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8556 0.6229 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0554 0.6919 -0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2063 1.2538 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8550 1.4821 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3550 -0.7127 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3862 -1.4165 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6585 -1.1571 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1265 -2.4724 -1.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8479 -2.6445 -2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3646 -3.5451 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5402 -2.6160 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8016 -2.3188 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
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-18.9673 -3.0352 -1.0623 C 0 0 2 0 0 0 0 0 0 0 0 0
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-20.1988 -1.3000 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0
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-20.8859 0.1949 2.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.4795 0.5526 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2910 2.8319 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.1315 3.7129 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7589 5.8150 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.1234 5.9418 3.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4742 5.0997 3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8859 3.8532 3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6112 1.6426 3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.1524 3.2013 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1041 1.4337 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 28 1 0 0 0 0
93 89 1 0 0 0 0
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63200 1 0 0 0 0
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132275 1 0 0 0 0
133276 1 0 0 0 0
134277 1 0 0 0 0
135278 1 0 0 0 0
M END
3D MOL for NP0022298 (Chrysospermin C)
RDKit 3D
278281 0 0 0 0 0 0 0 0999 V2000
11.9167 -0.6008 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7748 0.6210 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0655 1.9590 1.4160 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0763 2.1314 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1167 3.0003 1.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0079 2.9816 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0436 2.1431 3.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0359 4.0798 2.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0621 4.9476 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5805 4.9681 3.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3530 3.5672 2.9656 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0011 2.6604 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3137 2.3260 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3404 2.1141 2.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3683 3.3014 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1024 3.9174 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6934 1.3234 1.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7851 0.4244 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4563 0.3120 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1109 -0.3293 -0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7364 -1.8027 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4161 0.1763 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5671 -0.2558 -0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4154 -0.8979 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0777 -1.6344 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9281 -0.7449 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2121 -0.0640 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6403 0.1663 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2525 1.3206 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5813 1.5696 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2691 0.6620 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6466 -0.4999 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3287 -0.7553 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4467 -2.0642 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8958 -2.5465 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4103 -3.9147 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8681 -1.8195 2.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4493 2.1208 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0581 3.0656 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4194 1.5353 -0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9897 1.8310 -1.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8089 1.2564 -3.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0842 -0.1504 -3.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7872 -0.8236 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0785 -1.0909 -3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5491 1.9960 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9404 2.6789 -1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 1.4748 -3.1284 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3431 1.6156 -3.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8142 1.0287 -4.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0990 -0.4561 -4.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 -1.0708 -5.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 -2.4733 -6.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -0.4134 -6.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 1.2241 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1211 0.8203 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 1.2876 -2.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 0.9798 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -0.3138 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.4643 0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 -1.4390 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 -2.7017 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7266 -3.7336 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -2.5046 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 -3.1240 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -2.5165 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 -4.2221 0.9872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 -4.6746 1.2902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0626 -5.8409 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -5.1228 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 -3.5821 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -2.4672 2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -3.7238 2.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -2.5597 2.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4177 -2.9364 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -2.2663 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7522 -3.2141 1.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 -0.9350 1.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 -0.7432 0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8546 -0.6657 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2187 0.5463 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 1.4640 1.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4820 0.6817 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4222 1.7328 0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.6133 1.5584 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6343 2.3934 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6753 2.9425 1.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9018 2.4570 1.9713 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2100 3.4029 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2912 2.7636 3.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3397 1.3575 3.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9321 1.5099 1.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1489 1.7924 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6471 2.8940 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8556 0.6229 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0554 0.6919 -0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2063 1.2538 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8550 1.4821 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3550 -0.7127 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3862 -1.4165 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6585 -1.1571 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1265 -2.4724 -1.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8479 -2.6445 -2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3646 -3.5451 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5402 -2.6160 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8016 -2.3188 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5779 -3.0119 -1.6067 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.9673 -3.0352 -1.0623 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.0217 -4.1089 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9010 -3.2824 -2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1037 -1.6907 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1975 -0.8030 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.1988 -1.3000 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.2569 -0.0018 0.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.8859 0.1949 2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3940 -0.4494 3.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
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-22.5927 5.3224 -1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
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-23.4664 1.6988 -1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.4254 0.2829 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.6578 -0.1836 -1.5449 N 0 0 0 0 0 0 0 0 0 0 0 0
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-24.7678 2.0342 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5940 -0.9316 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5949 -1.4688 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1034 -0.6036 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4795 0.5526 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4591 0.5207 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5296 2.5291 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2910 2.8319 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5612 1.1516 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1315 3.7129 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7589 5.8150 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0642 5.4364 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3520 4.4074 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7977 4.4291 4.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1234 5.9418 3.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4742 5.0997 3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8859 3.8532 3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6112 1.6426 3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3644 2.8647 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2331 3.9798 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1524 3.2013 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1041 1.4337 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8679 -2.0305 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6118 -2.4012 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5897 -2.0204 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7546 -0.4120 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7667 1.2187 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3286 0.1960 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9136 0.2980 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2303 -0.0720 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7617 0.9760 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7663 -0.6326 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6540 2.0148 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
28.0134 2.4986 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
29.2914 0.8247 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
28.2260 -1.1911 -2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8638 -1.6573 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
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26.5055 -3.8940 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
24.8742 -4.5924 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2302 -4.2411 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7917 0.8186 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 2.9687 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4008 1.7375 -3.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8383 1.7748 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9237 -0.1772 -4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5685 -1.5605 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0627 -1.4498 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3482 -0.0945 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1577 -1.2298 -3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5433 -2.1032 -3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7390 -0.7988 -4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2981 0.9345 -3.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 2.7408 -3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2819 1.5032 -5.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7320 1.2377 -4.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1841 -0.6693 -4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -0.9847 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 -3.0222 -5.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5118 -2.9884 -6.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 1.5693 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 1.7295 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 1.3311 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 -1.4183 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7504 -3.9685 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1703 -4.7030 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5032 -3.3187 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 -1.5597 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 -2.4882 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 -4.7093 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 -5.5729 3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -6.6316 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -6.3734 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 -6.2111 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 -4.6195 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4188 -0.3204 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8972 2.0555 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.8151 1.5085 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
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-22.0230 0.0203 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0067 -0.0771 4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3287 -0.0348 3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
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-21.6289 -3.1435 4.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.9254 2.1125 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6219 3.5083 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.3823 3.9909 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.8275 4.6904 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
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-22.5179 3.3319 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
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-27.3930 0.0203 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
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-27.3180 4.2476 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.8791 4.1514 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
8 6 1 6
8 9 1 0
8 10 1 0
8 11 1 0
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103104 1 0
103105 1 0
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106108 1 0
108109 1 0
109110 1 0
109111 1 0
109112 1 1
112113 2 0
112114 1 0
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116117 1 0
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118119 1 0
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115121 1 0
121122 2 0
121123 1 0
123124 1 0
124125 1 0
125126 1 0
124127 1 0
127128 1 0
128129 2 0
129130 1 0
130131 1 0
131132 2 0
132133 1 0
133134 2 0
134135 1 0
135136 2 0
33 28 1 0
93 89 1 0
136128 1 0
136131 1 0
1137 1 0
1138 1 0
1139 1 0
2140 1 0
2141 1 0
4142 1 0
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4144 1 0
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9146 1 0
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10149 1 0
10150 1 0
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21158 1 0
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22161 1 0
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26165 1 1
27166 1 0
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29168 1 0
30169 1 0
31170 1 0
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40177 1 0
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42179 1 0
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50190 1 0
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126270 1 0
127271 1 0
127272 1 0
129273 1 0
130274 1 0
132275 1 0
133276 1 0
134277 1 0
135278 1 0
M END
3D SDF for NP0022298 (Chrysospermin C)
Mrv1652307042108063D
278281 0 0 0 0 999 V2000
11.9167 -0.6008 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7748 0.6210 1.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0655 1.9590 1.4160 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0763 2.1314 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1167 3.0003 1.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0079 2.9816 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0436 2.1431 3.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0359 4.0798 2.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0621 4.9476 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5805 4.9681 3.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3530 3.5672 2.9656 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0011 2.6604 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3137 2.3260 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3404 2.1141 2.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3683 3.3014 2.1231 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1024 3.9174 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6934 1.3234 1.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7851 0.4244 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4563 0.3120 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1109 -0.3293 -0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7364 -1.8027 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4161 0.1763 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5671 -0.2558 -0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4154 -0.8979 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0777 -1.6344 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9281 -0.7449 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2121 -0.0640 -0.9045 C 0 0 2 0 0 0 0 0 0 0 0 0
25.6403 0.1663 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2525 1.3206 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5813 1.5696 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2691 0.6620 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6466 -0.4999 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3287 -0.7553 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4467 -2.0642 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8958 -2.5465 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4103 -3.9147 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8681 -1.8195 2.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4493 2.1208 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0581 3.0656 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4194 1.5353 -0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9897 1.8310 -1.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8089 1.2564 -3.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0842 -0.1504 -3.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7872 -0.8236 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0785 -1.0909 -3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5491 1.9960 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9404 2.6789 -1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 1.4748 -3.1284 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3431 1.6156 -3.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8142 1.0287 -4.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0990 -0.4561 -4.6751 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6161 -1.0708 -5.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 -2.4733 -6.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -0.4134 -6.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 1.2241 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1211 0.8203 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 1.2876 -2.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 0.9798 -0.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3749 -0.3138 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.4643 0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 -1.4390 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 -2.7017 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7266 -3.7336 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -2.5046 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 -3.1240 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -2.5165 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 -4.2221 0.9872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 -4.6746 1.2902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0626 -5.8409 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -5.1228 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 -3.5821 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -2.4672 2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -3.7238 2.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -2.5597 2.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4177 -2.9364 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -2.2663 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7522 -3.2141 1.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 -0.9350 1.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 -0.7432 0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8546 -0.6657 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2187 0.5463 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 1.4640 1.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4820 0.6817 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4222 1.7328 0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6207 2.8874 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6133 1.5584 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6343 2.3934 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6753 2.9425 1.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9018 2.4570 1.9713 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2100 3.4029 3.0589 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2912 2.7636 3.8702 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3397 1.3575 3.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9321 1.5099 1.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1489 1.7924 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6471 2.8940 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8556 0.6229 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0554 0.6919 -0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2063 1.2538 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8550 1.4821 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3550 -0.7127 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3862 -1.4165 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6585 -1.1571 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1265 -2.4724 -1.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8479 -2.6445 -2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3646 -3.5451 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5402 -2.6160 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8016 -2.3188 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5779 -3.0119 -1.6067 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.9673 -3.0352 -1.0623 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.0217 -4.1089 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9010 -3.2824 -2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1037 -1.6907 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1975 -0.8030 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.1988 -1.3000 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.2569 -0.0018 0.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.8859 0.1949 2.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.3940 -0.4494 3.4777 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.3050 -1.8896 3.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7565 -2.5905 4.7127 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.8312 -2.5739 2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0022298
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N([H])[C@](C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C91H142N22O23/c1-24-91(23,112-80(134)88(17,18)107-72(126)61(47-115)103-75(129)83(7,8)106-71(125)60(98-51(6)116)42-52-31-26-25-27-32-52)81(135)102-59(41-48(2)3)70(124)100-57(36-38-63(92)117)68(122)95-45-65(119)104-86(13,14)77(131)109-84(9,10)74(128)97-49(4)66(120)96-50(5)67(121)105-90(21,22)82(136)113-40-30-35-62(113)73(127)108-87(15,16)78(132)111-89(19,20)79(133)110-85(11,12)76(130)101-58(37-39-64(93)118)69(123)99-54(46-114)43-53-44-94-56-34-29-28-33-55(53)56/h25-29,31-34,44,48-50,54,57-62,94,114-115H,24,30,35-43,45-47H2,1-23H3,(H2,92,117)(H2,93,118)(H,95,122)(H,96,120)(H,97,128)(H,98,116)(H,99,123)(H,100,124)(H,101,130)(H,102,135)(H,103,129)(H,104,119)(H,105,121)(H,106,125)(H,107,126)(H,108,127)(H,109,131)(H,110,133)(H,111,132)(H,112,134)/t49-,50-,54+,57+,58-,59+,60+,61+,62+,91-/m1/s1
> <INCHI_KEY>
LUHAJQGZRAIJDS-UHFFFAOYSA-N
> <FORMULA>
C91H142N22O23
> <MOLECULAR_WEIGHT>
1912.268
> <EXACT_MASS>
1911.06181892
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
278
> <JCHEM_AVERAGE_POLARIZABILITY>
205.85343038306183
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[({1-[(1-{[(1R)-1-{[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-{2-[(2R)-2-{2-[(2S)-2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylbutanamido]-4-methylpentanamido}pentanediamide
> <JCHEM_LOGP>
-5.317736216666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.705187857140073
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.32165135737074
> <JCHEM_POLAR_SURFACE_AREA>
686.5399999999998
> <JCHEM_REFRACTIVITY>
492.33280000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[({1-[(1-{[(1R)-1-{[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-{2-[(2R)-2-{2-[(2S)-2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylbutanamido]-4-methylpentanamido}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022298 (Chrysospermin C)
RDKit 3D
278281 0 0 0 0 0 0 0 0999 V2000
11.9167 -0.6008 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7748 0.6210 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0655 1.9590 1.4160 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0763 2.1314 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1167 3.0003 1.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0079 2.9816 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0436 2.1431 3.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0359 4.0798 2.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0621 4.9476 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5805 4.9681 3.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3530 3.5672 2.9656 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0011 2.6604 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3137 2.3260 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3404 2.1141 2.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3683 3.3014 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1024 3.9174 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6934 1.3234 1.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7851 0.4244 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4563 0.3120 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1109 -0.3293 -0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7364 -1.8027 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4161 0.1763 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5671 -0.2558 -0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4154 -0.8979 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0777 -1.6344 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9281 -0.7449 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2121 -0.0640 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6403 0.1663 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2525 1.3206 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5813 1.5696 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2691 0.6620 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6466 -0.4999 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3287 -0.7553 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4467 -2.0642 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8958 -2.5465 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4103 -3.9147 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8681 -1.8195 2.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4493 2.1208 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0581 3.0656 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4194 1.5353 -0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9897 1.8310 -1.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8089 1.2564 -3.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0842 -0.1504 -3.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7872 -0.8236 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0785 -1.0909 -3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5491 1.9960 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9404 2.6789 -1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 1.4748 -3.1284 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3431 1.6156 -3.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8142 1.0287 -4.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0990 -0.4561 -4.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 -1.0708 -5.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 -2.4733 -6.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -0.4134 -6.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 1.2241 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1211 0.8203 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 1.2876 -2.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 0.9798 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -0.3138 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.4643 0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 -1.4390 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 -2.7017 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7266 -3.7336 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -2.5046 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 -3.1240 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -2.5165 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 -4.2221 0.9872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 -4.6746 1.2902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0626 -5.8409 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -5.1228 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 -3.5821 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -2.4672 2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -3.7238 2.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -2.5597 2.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4177 -2.9364 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -2.2663 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7522 -3.2141 1.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 -0.9350 1.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 -0.7432 0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8546 -0.6657 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2187 0.5463 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 1.4640 1.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4820 0.6817 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4222 1.7328 0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6207 2.8874 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6133 1.5584 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6343 2.3934 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6753 2.9425 1.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9018 2.4570 1.9713 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2100 3.4029 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2912 2.7636 3.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3397 1.3575 3.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9321 1.5099 1.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1489 1.7924 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6471 2.8940 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8556 0.6229 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0554 0.6919 -0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2063 1.2538 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8550 1.4821 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3550 -0.7127 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3862 -1.4165 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6585 -1.1571 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1265 -2.4724 -1.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8479 -2.6445 -2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3646 -3.5451 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5402 -2.6160 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8016 -2.3188 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5779 -3.0119 -1.6067 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.9673 -3.0352 -1.0623 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.0217 -4.1089 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9010 -3.2824 -2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1037 -1.6907 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1975 -0.8030 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.1988 -1.3000 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.2569 -0.0018 0.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.8859 0.1949 2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3940 -0.4494 3.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3050 -1.8896 3.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7565 -2.5905 4.7127 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.8312 -2.5739 2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.5105 1.0417 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.8914 0.9667 -1.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.4131 2.0880 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.6644 3.1389 -0.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
-22.3967 4.2747 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.5927 5.3224 -1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
-22.2719 2.5037 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.4664 1.6988 -1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.4254 0.2829 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.6578 -0.1836 -1.5449 N 0 0 0 0 0 0 0 0 0 0 0 0
-25.4720 0.8557 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.8428 0.9370 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-27.5016 2.1282 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.7996 3.2883 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.4346 3.2539 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.7678 2.0342 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5940 -0.9316 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5949 -1.4688 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1034 -0.6036 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4795 0.5526 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4591 0.5207 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5296 2.5291 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2910 2.8319 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5612 1.1516 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1315 3.7129 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7589 5.8150 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0642 5.4364 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3520 4.4074 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7977 4.4291 4.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1234 5.9418 3.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4742 5.0997 3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8859 3.8532 3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6112 1.6426 3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3644 2.8647 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2331 3.9798 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1524 3.2013 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1041 1.4337 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8679 -2.0305 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6118 -2.4012 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5897 -2.0204 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7546 -0.4120 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7667 1.2187 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3286 0.1960 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9136 0.2980 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2303 -0.0720 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7617 0.9760 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7663 -0.6326 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6540 2.0148 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
28.0134 2.4986 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
29.2914 0.8247 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
28.2260 -1.1911 -2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8638 -1.6573 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
24.5010 -2.6946 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
26.5055 -3.8940 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
24.8742 -4.5924 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2302 -4.2411 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7917 0.8186 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 2.9687 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4008 1.7375 -3.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8383 1.7748 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9237 -0.1772 -4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5685 -1.5605 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0627 -1.4498 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3482 -0.0945 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1577 -1.2298 -3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5433 -2.1032 -3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7390 -0.7988 -4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2981 0.9345 -3.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 2.7408 -3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2819 1.5032 -5.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7320 1.2377 -4.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1841 -0.6693 -4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -0.9847 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 -3.0222 -5.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5118 -2.9884 -6.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 1.5693 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 1.7295 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 1.3311 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 -1.4183 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7141 -3.3853 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0986 -2.4882 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 -4.7093 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022298 (Chrysospermin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 11.917 -0.601 1.402 0.00 0.00 C+0 HETATM 2 C UNK 0 12.775 0.621 1.465 0.00 0.00 C+0 HETATM 3 C UNK 0 12.066 1.959 1.416 0.00 0.00 C+0 HETATM 4 C UNK 0 11.076 2.131 2.513 0.00 0.00 C+0 HETATM 5 N UNK 0 13.117 3.000 1.570 0.00 0.00 N+0 HETATM 6 C UNK 0 14.008 2.982 2.651 0.00 0.00 C+0 HETATM 7 O UNK 0 14.044 2.143 3.567 0.00 0.00 O+0 HETATM 8 C UNK 0 15.036 4.080 2.717 0.00 0.00 C+0 HETATM 9 C UNK 0 15.062 4.948 1.501 0.00 0.00 C+0 HETATM 10 C UNK 0 14.581 4.968 3.887 0.00 0.00 C+0 HETATM 11 N UNK 0 16.353 3.567 2.966 0.00 0.00 N+0 HETATM 12 C UNK 0 17.001 2.660 2.066 0.00 0.00 C+0 HETATM 13 O UNK 0 16.314 2.326 1.042 0.00 0.00 O+0 HETATM 14 C UNK 0 18.340 2.114 2.214 0.00 0.00 C+0 HETATM 15 C UNK 0 19.368 3.301 2.123 0.00 0.00 C+0 HETATM 16 O UNK 0 19.102 3.917 0.894 0.00 0.00 O+0 HETATM 17 N UNK 0 18.693 1.323 1.036 0.00 0.00 N+0 HETATM 18 C UNK 0 19.785 0.424 1.022 0.00 0.00 C+0 HETATM 19 O UNK 0 20.456 0.312 2.076 0.00 0.00 O+0 HETATM 20 C UNK 0 20.111 -0.329 -0.205 0.00 0.00 C+0 HETATM 21 C UNK 0 19.736 -1.803 0.012 0.00 0.00 C+0 HETATM 22 C UNK 0 19.416 0.176 -1.435 0.00 0.00 C+0 HETATM 23 N UNK 0 21.567 -0.256 -0.342 0.00 0.00 N+0 HETATM 24 C UNK 0 22.415 -0.898 0.534 0.00 0.00 C+0 HETATM 25 O UNK 0 22.078 -1.634 1.497 0.00 0.00 O+0 HETATM 26 C UNK 0 23.928 -0.745 0.365 0.00 0.00 C+0 HETATM 27 C UNK 0 24.212 -0.064 -0.905 0.00 0.00 C+0 HETATM 28 C UNK 0 25.640 0.166 -1.225 0.00 0.00 C+0 HETATM 29 C UNK 0 26.253 1.321 -0.783 0.00 0.00 C+0 HETATM 30 C UNK 0 27.581 1.570 -1.094 0.00 0.00 C+0 HETATM 31 C UNK 0 28.269 0.662 -1.840 0.00 0.00 C+0 HETATM 32 C UNK 0 27.647 -0.500 -2.285 0.00 0.00 C+0 HETATM 33 C UNK 0 26.329 -0.755 -1.981 0.00 0.00 C+0 HETATM 34 N UNK 0 24.447 -2.064 0.517 0.00 0.00 N+0 HETATM 35 C UNK 0 24.896 -2.547 1.758 0.00 0.00 C+0 HETATM 36 C UNK 0 25.410 -3.915 1.910 0.00 0.00 C+0 HETATM 37 O UNK 0 24.868 -1.819 2.816 0.00 0.00 O+0 HETATM 38 C UNK 0 11.449 2.121 0.091 0.00 0.00 C+0 HETATM 39 O UNK 0 12.058 3.066 -0.609 0.00 0.00 O+0 HETATM 40 N UNK 0 10.419 1.535 -0.585 0.00 0.00 N+0 HETATM 41 C UNK 0 9.990 1.831 -1.946 0.00 0.00 C+0 HETATM 42 C UNK 0 10.809 1.256 -3.012 0.00 0.00 C+0 HETATM 43 C UNK 0 11.084 -0.150 -3.216 0.00 0.00 C+0 HETATM 44 C UNK 0 11.787 -0.824 -2.031 0.00 0.00 C+0 HETATM 45 C UNK 0 10.079 -1.091 -3.748 0.00 0.00 C+0 HETATM 46 C UNK 0 8.549 1.996 -2.096 0.00 0.00 C+0 HETATM 47 O UNK 0 7.940 2.679 -1.195 0.00 0.00 O+0 HETATM 48 N UNK 0 7.751 1.475 -3.128 0.00 0.00 N+0 HETATM 49 C UNK 0 6.343 1.616 -3.319 0.00 0.00 C+0 HETATM 50 C UNK 0 5.814 1.029 -4.575 0.00 0.00 C+0 HETATM 51 C UNK 0 6.099 -0.456 -4.675 0.00 0.00 C+0 HETATM 52 C UNK 0 5.616 -1.071 -5.925 0.00 0.00 C+0 HETATM 53 N UNK 0 5.761 -2.473 -6.079 0.00 0.00 N+0 HETATM 54 O UNK 0 5.093 -0.413 -6.843 0.00 0.00 O+0 HETATM 55 C UNK 0 5.508 1.224 -2.156 0.00 0.00 C+0 HETATM 56 O UNK 0 6.121 0.820 -1.130 0.00 0.00 O+0 HETATM 57 N UNK 0 4.109 1.288 -2.121 0.00 0.00 N+0 HETATM 58 C UNK 0 3.356 0.980 -0.955 0.00 0.00 C+0 HETATM 59 C UNK 0 3.375 -0.314 -0.359 0.00 0.00 C+0 HETATM 60 O UNK 0 2.725 -0.464 0.741 0.00 0.00 O+0 HETATM 61 N UNK 0 4.049 -1.439 -0.875 0.00 0.00 N+0 HETATM 62 C UNK 0 3.995 -2.702 -0.126 0.00 0.00 C+0 HETATM 63 C UNK 0 4.727 -3.734 -0.950 0.00 0.00 C+0 HETATM 64 C UNK 0 4.764 -2.505 1.191 0.00 0.00 C+0 HETATM 65 C UNK 0 2.618 -3.124 0.132 0.00 0.00 C+0 HETATM 66 O UNK 0 1.656 -2.517 -0.397 0.00 0.00 O+0 HETATM 67 N UNK 0 2.357 -4.222 0.987 0.00 0.00 N+0 HETATM 68 C UNK 0 1.016 -4.675 1.290 0.00 0.00 C+0 HETATM 69 C UNK 0 1.063 -5.841 2.227 0.00 0.00 C+0 HETATM 70 C UNK 0 0.368 -5.123 -0.019 0.00 0.00 C+0 HETATM 71 C UNK 0 0.191 -3.582 1.838 0.00 0.00 C+0 HETATM 72 O UNK 0 0.739 -2.467 2.018 0.00 0.00 O+0 HETATM 73 N UNK 0 -1.179 -3.724 2.165 0.00 0.00 N+0 HETATM 74 C UNK 0 -1.931 -2.560 2.673 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.418 -2.936 4.060 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.040 -2.266 1.780 0.00 0.00 C+0 HETATM 77 O UNK 0 -3.752 -3.214 1.335 0.00 0.00 O+0 HETATM 78 N UNK 0 -3.374 -0.935 1.357 0.00 0.00 N+0 HETATM 79 C UNK 0 -4.476 -0.743 0.464 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.855 -0.666 -0.943 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.219 0.546 0.647 0.00 0.00 C+0 HETATM 82 O UNK 0 -4.694 1.464 1.309 0.00 0.00 O+0 HETATM 83 N UNK 0 -6.482 0.682 0.078 0.00 0.00 N+0 HETATM 84 C UNK 0 -7.422 1.733 0.070 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.621 2.887 -0.782 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.613 1.558 -0.781 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.634 2.393 1.346 0.00 0.00 C+0 HETATM 88 O UNK 0 -6.675 2.942 1.952 0.00 0.00 O+0 HETATM 89 N UNK 0 -8.902 2.457 1.971 0.00 0.00 N+0 HETATM 90 C UNK 0 -9.210 3.403 3.059 0.00 0.00 C+0 HETATM 91 C UNK 0 -10.291 2.764 3.870 0.00 0.00 C+0 HETATM 92 C UNK 0 -10.340 1.357 3.355 0.00 0.00 C+0 HETATM 93 C UNK 0 -9.932 1.510 1.846 0.00 0.00 C+0 HETATM 94 C UNK 0 -11.149 1.792 1.083 0.00 0.00 C+0 HETATM 95 O UNK 0 -11.647 2.894 0.826 0.00 0.00 O+0 HETATM 96 N UNK 0 -11.856 0.623 0.568 0.00 0.00 N+0 HETATM 97 C UNK 0 -13.055 0.692 -0.166 0.00 0.00 C+0 HETATM 98 C UNK 0 -14.206 1.254 0.589 0.00 0.00 C+0 HETATM 99 C UNK 0 -12.855 1.482 -1.457 0.00 0.00 C+0 HETATM 100 C UNK 0 -13.355 -0.713 -0.638 0.00 0.00 C+0 HETATM 101 O UNK 0 -12.386 -1.417 -0.966 0.00 0.00 O+0 HETATM 102 N UNK 0 -14.659 -1.157 -0.686 0.00 0.00 N+0 HETATM 103 C UNK 0 -15.127 -2.472 -1.131 0.00 0.00 C+0 HETATM 104 C UNK 0 -14.848 -2.644 -2.569 0.00 0.00 C+0 HETATM 105 C UNK 0 -14.365 -3.545 -0.326 0.00 0.00 C+0 HETATM 106 C UNK 0 -16.540 -2.616 -0.755 0.00 0.00 C+0 HETATM 107 O UNK 0 -16.802 -2.319 0.470 0.00 0.00 O+0 HETATM 108 N UNK 0 -17.578 -3.012 -1.607 0.00 0.00 N+0 HETATM 109 C UNK 0 -18.967 -3.035 -1.062 0.00 0.00 C+0 HETATM 110 C UNK 0 -19.022 -4.109 -0.023 0.00 0.00 C+0 HETATM 111 C UNK 0 -19.901 -3.282 -2.192 0.00 0.00 C+0 HETATM 112 C UNK 0 -19.104 -1.691 -0.467 0.00 0.00 C+0 HETATM 113 O UNK 0 -18.198 -0.803 -0.643 0.00 0.00 O+0 HETATM 114 N UNK 0 -20.199 -1.300 0.333 0.00 0.00 N+0 HETATM 115 C UNK 0 -20.257 -0.002 0.951 0.00 0.00 C+0 HETATM 116 C UNK 0 -20.886 0.195 2.235 0.00 0.00 C+0 HETATM 117 C UNK 0 -20.394 -0.449 3.478 0.00 0.00 C+0 HETATM 118 C UNK 0 -20.305 -1.890 3.555 0.00 0.00 C+0 HETATM 119 N UNK 0 -20.756 -2.591 4.713 0.00 0.00 N+0 HETATM 120 O UNK 0 -19.831 -2.574 2.622 0.00 0.00 O+0 HETATM 121 C UNK 0 -20.511 1.042 -0.075 0.00 0.00 C+0 HETATM 122 O UNK 0 -19.891 0.967 -1.165 0.00 0.00 O+0 HETATM 123 N UNK 0 -21.413 2.088 0.153 0.00 0.00 N+0 HETATM 124 C UNK 0 -21.664 3.139 -0.794 0.00 0.00 C+0 HETATM 125 C UNK 0 -22.397 4.275 -0.210 0.00 0.00 C+0 HETATM 126 O UNK 0 -22.593 5.322 -1.113 0.00 0.00 O+0 HETATM 127 C UNK 0 -22.272 2.504 -2.017 0.00 0.00 C+0 HETATM 128 C UNK 0 -23.466 1.699 -1.817 0.00 0.00 C+0 HETATM 129 C UNK 0 -23.425 0.283 -1.754 0.00 0.00 C+0 HETATM 130 N UNK 0 -24.658 -0.184 -1.545 0.00 0.00 N+0 HETATM 131 C UNK 0 -25.472 0.856 -1.474 0.00 0.00 C+0 HETATM 132 C UNK 0 -26.843 0.937 -1.278 0.00 0.00 C+0 HETATM 133 C UNK 0 -27.502 2.128 -1.243 0.00 0.00 C+0 HETATM 134 C UNK 0 -26.800 3.288 -1.404 0.00 0.00 C+0 HETATM 135 C UNK 0 -25.435 3.254 -1.603 0.00 0.00 C+0 HETATM 136 C UNK 0 -24.768 2.034 -1.638 0.00 0.00 C+0 HETATM 137 H UNK 0 11.594 -0.932 2.440 0.00 0.00 H+0 HETATM 138 H UNK 0 12.595 -1.469 1.100 0.00 0.00 H+0 HETATM 139 H UNK 0 11.103 -0.604 0.715 0.00 0.00 H+0 HETATM 140 H UNK 0 13.479 0.553 0.562 0.00 0.00 H+0 HETATM 141 H UNK 0 13.459 0.521 2.342 0.00 0.00 H+0 HETATM 142 H UNK 0 11.530 2.529 3.451 0.00 0.00 H+0 HETATM 143 H UNK 0 10.291 2.832 2.161 0.00 0.00 H+0 HETATM 144 H UNK 0 10.561 1.152 2.759 0.00 0.00 H+0 HETATM 145 H UNK 0 13.132 3.713 0.811 0.00 0.00 H+0 HETATM 146 H UNK 0 15.759 5.815 1.600 0.00 0.00 H+0 HETATM 147 H UNK 0 14.064 5.436 1.286 0.00 0.00 H+0 HETATM 148 H UNK 0 15.352 4.407 0.590 0.00 0.00 H+0 HETATM 149 H UNK 0 14.798 4.429 4.815 0.00 0.00 H+0 HETATM 150 H UNK 0 15.123 5.942 3.822 0.00 0.00 H+0 HETATM 151 H UNK 0 13.474 5.100 3.732 0.00 0.00 H+0 HETATM 152 H UNK 0 16.886 3.853 3.809 0.00 0.00 H+0 HETATM 153 H UNK 0 18.611 1.643 3.150 0.00 0.00 H+0 HETATM 154 H UNK 0 20.364 2.865 2.124 0.00 0.00 H+0 HETATM 155 H UNK 0 19.233 3.980 2.960 0.00 0.00 H+0 HETATM 156 H UNK 0 19.152 3.201 0.200 0.00 0.00 H+0 HETATM 157 H UNK 0 18.104 1.434 0.189 0.00 0.00 H+0 HETATM 158 H UNK 0 18.868 -2.030 -0.624 0.00 0.00 H+0 HETATM 159 H UNK 0 20.612 -2.401 -0.347 0.00 0.00 H+0 HETATM 160 H UNK 0 19.590 -2.020 1.062 0.00 0.00 H+0 HETATM 161 H UNK 0 19.755 -0.412 -2.341 0.00 0.00 H+0 HETATM 162 H UNK 0 19.767 1.219 -1.643 0.00 0.00 H+0 HETATM 163 H UNK 0 18.329 0.196 -1.368 0.00 0.00 H+0 HETATM 164 H UNK 0 21.914 0.298 -1.135 0.00 0.00 H+0 HETATM 165 H UNK 0 24.230 -0.072 1.221 0.00 0.00 H+0 HETATM 166 H UNK 0 23.762 0.976 -0.884 0.00 0.00 H+0 HETATM 167 H UNK 0 23.766 -0.633 -1.755 0.00 0.00 H+0 HETATM 168 H UNK 0 25.654 2.015 -0.186 0.00 0.00 H+0 HETATM 169 H UNK 0 28.013 2.499 -0.721 0.00 0.00 H+0 HETATM 170 H UNK 0 29.291 0.825 -2.104 0.00 0.00 H+0 HETATM 171 H UNK 0 28.226 -1.191 -2.877 0.00 0.00 H+0 HETATM 172 H UNK 0 25.864 -1.657 -2.337 0.00 0.00 H+0 HETATM 173 H UNK 0 24.501 -2.695 -0.324 0.00 0.00 H+0 HETATM 174 H UNK 0 26.506 -3.894 1.718 0.00 0.00 H+0 HETATM 175 H UNK 0 24.874 -4.592 1.198 0.00 0.00 H+0 HETATM 176 H UNK 0 25.230 -4.241 2.959 0.00 0.00 H+0 HETATM 177 H UNK 0 9.792 0.819 -0.131 0.00 0.00 H+0 HETATM 178 H UNK 0 10.355 2.969 -1.986 0.00 0.00 H+0 HETATM 179 H UNK 0 10.401 1.738 -3.974 0.00 0.00 H+0 HETATM 180 H UNK 0 11.838 1.775 -2.954 0.00 0.00 H+0 HETATM 181 H UNK 0 11.924 -0.177 -4.017 0.00 0.00 H+0 HETATM 182 H UNK 0 12.569 -1.561 -2.366 0.00 0.00 H+0 HETATM 183 H UNK 0 11.063 -1.450 -1.470 0.00 0.00 H+0 HETATM 184 H UNK 0 12.348 -0.095 -1.432 0.00 0.00 H+0 HETATM 185 H UNK 0 9.158 -1.230 -3.203 0.00 0.00 H+0 HETATM 186 H UNK 0 10.543 -2.103 -3.899 0.00 0.00 H+0 HETATM 187 H UNK 0 9.739 -0.799 -4.794 0.00 0.00 H+0 HETATM 188 H UNK 0 8.298 0.935 -3.868 0.00 0.00 H+0 HETATM 189 H UNK 0 6.157 2.741 -3.337 0.00 0.00 H+0 HETATM 190 H UNK 0 6.282 1.503 -5.468 0.00 0.00 H+0 HETATM 191 H UNK 0 4.732 1.238 -4.641 0.00 0.00 H+0 HETATM 192 H UNK 0 7.184 -0.669 -4.609 0.00 0.00 H+0 HETATM 193 H UNK 0 5.615 -0.985 -3.837 0.00 0.00 H+0 HETATM 194 H UNK 0 6.158 -3.022 -5.253 0.00 0.00 H+0 HETATM 195 H UNK 0 5.512 -2.988 -6.948 0.00 0.00 H+0 HETATM 196 H UNK 0 3.631 1.569 -3.003 0.00 0.00 H+0 HETATM 197 H UNK 0 3.644 1.730 -0.125 0.00 0.00 H+0 HETATM 198 H UNK 0 2.295 1.331 -1.180 0.00 0.00 H+0 HETATM 199 H UNK 0 4.574 -1.418 -1.754 0.00 0.00 H+0 HETATM 200 H UNK 0 4.714 -3.385 -2.002 0.00 0.00 H+0 HETATM 201 H UNK 0 5.750 -3.969 -0.572 0.00 0.00 H+0 HETATM 202 H UNK 0 4.170 -4.703 -0.954 0.00 0.00 H+0 HETATM 203 H UNK 0 5.503 -3.319 1.343 0.00 0.00 H+0 HETATM 204 H UNK 0 5.326 -1.560 1.182 0.00 0.00 H+0 HETATM 205 H UNK 0 4.099 -2.488 2.062 0.00 0.00 H+0 HETATM 206 H UNK 0 3.172 -4.709 1.434 0.00 0.00 H+0 HETATM 207 H UNK 0 0.936 -5.573 3.264 0.00 0.00 H+0 HETATM 208 H UNK 0 0.331 -6.632 1.929 0.00 0.00 H+0 HETATM 209 H UNK 0 2.053 -6.373 2.142 0.00 0.00 H+0 HETATM 210 H UNK 0 0.472 -6.211 -0.145 0.00 0.00 H+0 HETATM 211 H UNK 0 0.816 -4.620 -0.888 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.710 -4.867 -0.046 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.643 -4.633 2.051 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.229 -1.734 2.764 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.197 -2.095 4.747 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.508 -3.104 4.079 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.842 -3.795 4.418 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.828 -0.148 1.695 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.108 -1.621 0.469 0.00 0.00 H+0 HETATM 220 H UNK 0 -4.648 -0.867 -1.676 0.00 0.00 H+0 HETATM 221 H UNK 0 -3.462 0.374 -1.051 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.071 -1.421 -1.022 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.832 -0.200 -0.463 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.604 2.820 -0.405 0.00 0.00 H+0 HETATM 225 H UNK 0 -6.725 2.528 -1.809 0.00 0.00 H+0 HETATM 226 H UNK 0 -7.188 3.787 -0.566 0.00 0.00 H+0 HETATM 227 H UNK 0 -9.255 2.462 -0.743 0.00 0.00 H+0 HETATM 228 H UNK 0 -8.290 1.497 -1.891 0.00 0.00 H+0 HETATM 229 H UNK 0 -9.211 0.662 -0.609 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.631 4.337 2.599 0.00 0.00 H+0 HETATM 231 H UNK 0 -8.319 3.696 3.603 0.00 0.00 H+0 HETATM 232 H UNK 0 -11.280 3.265 3.676 0.00 0.00 H+0 HETATM 233 H UNK 0 -10.036 2.819 4.939 0.00 0.00 H+0 HETATM 234 H UNK 0 -9.592 0.739 3.856 0.00 0.00 H+0 HETATM 235 H UNK 0 -11.368 0.970 3.409 0.00 0.00 H+0 HETATM 236 H UNK 0 -9.562 0.472 1.585 0.00 0.00 H+0 HETATM 237 H UNK 0 -11.419 -0.320 0.778 0.00 0.00 H+0 HETATM 238 H UNK 0 -13.897 2.055 1.310 0.00 0.00 H+0 HETATM 239 H UNK 0 -14.940 1.674 -0.099 0.00 0.00 H+0 HETATM 240 H UNK 0 -14.698 0.470 1.223 0.00 0.00 H+0 HETATM 241 H UNK 0 -11.815 1.508 -1.743 0.00 0.00 H+0 HETATM 242 H UNK 0 -13.460 1.028 -2.273 0.00 0.00 H+0 HETATM 243 H UNK 0 -13.200 2.507 -1.282 0.00 0.00 H+0 HETATM 244 H UNK 0 -15.433 -0.507 -0.380 0.00 0.00 H+0 HETATM 245 H UNK 0 -13.862 -2.183 -2.855 0.00 0.00 H+0 HETATM 246 H UNK 0 -15.609 -2.105 -3.161 0.00 0.00 H+0 HETATM 247 H UNK 0 -14.781 -3.715 -2.873 0.00 0.00 H+0 HETATM 248 H UNK 0 -13.353 -3.640 -0.708 0.00 0.00 H+0 HETATM 249 H UNK 0 -14.393 -3.258 0.742 0.00 0.00 H+0 HETATM 250 H UNK 0 -14.980 -4.479 -0.422 0.00 0.00 H+0 HETATM 251 H UNK 0 -17.436 -3.287 -2.576 0.00 0.00 H+0 HETATM 252 H UNK 0 -18.323 -3.939 0.785 0.00 0.00 H+0 HETATM 253 H UNK 0 -18.780 -5.073 -0.533 0.00 0.00 H+0 HETATM 254 H UNK 0 -20.066 -4.154 0.391 0.00 0.00 H+0 HETATM 255 H UNK 0 -19.505 -4.119 -2.804 0.00 0.00 H+0 HETATM 256 H UNK 0 -20.939 -3.496 -1.873 0.00 0.00 H+0 HETATM 257 H UNK 0 -19.959 -2.390 -2.830 0.00 0.00 H+0 HETATM 258 H UNK 0 -21.000 -1.961 0.436 0.00 0.00 H+0 HETATM 259 H UNK 0 -19.098 0.245 1.159 0.00 0.00 H+0 HETATM 260 H UNK 0 -20.865 1.329 2.464 0.00 0.00 H+0 HETATM 261 H UNK 0 -22.023 0.020 2.184 0.00 0.00 H+0 HETATM 262 H UNK 0 -21.007 -0.077 4.362 0.00 0.00 H+0 HETATM 263 H UNK 0 -19.329 -0.035 3.645 0.00 0.00 H+0 HETATM 264 H UNK 0 -20.193 -2.536 5.585 0.00 0.00 H+0 HETATM 265 H UNK 0 -21.629 -3.143 4.626 0.00 0.00 H+0 HETATM 266 H UNK 0 -21.925 2.112 1.055 0.00 0.00 H+0 HETATM 267 H UNK 0 -20.622 3.508 -1.152 0.00 0.00 H+0 HETATM 268 H UNK 0 -23.382 3.991 0.234 0.00 0.00 H+0 HETATM 269 H UNK 0 -21.828 4.690 0.661 0.00 0.00 H+0 HETATM 270 H UNK 0 -21.890 6.007 -0.938 0.00 0.00 H+0 HETATM 271 H UNK 0 -22.518 3.332 -2.758 0.00 0.00 H+0 HETATM 272 H UNK 0 -21.484 1.910 -2.522 0.00 0.00 H+0 HETATM 273 H UNK 0 -22.525 -0.294 -1.873 0.00 0.00 H+0 HETATM 274 H UNK 0 -24.948 -1.186 -1.451 0.00 0.00 H+0 HETATM 275 H UNK 0 -27.393 0.020 -1.152 0.00 0.00 H+0 HETATM 276 H UNK 0 -28.590 2.184 -1.092 0.00 0.00 H+0 HETATM 277 H UNK 0 -27.318 4.248 -1.383 0.00 0.00 H+0 HETATM 278 H UNK 0 -24.879 4.151 -1.753 0.00 0.00 H+0 CONECT 1 2 137 138 139 CONECT 2 1 3 140 141 CONECT 3 2 4 5 38 CONECT 4 3 142 143 144 CONECT 5 3 6 145 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 11 CONECT 9 8 146 147 148 CONECT 10 8 149 150 151 CONECT 11 8 12 152 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 17 153 CONECT 15 14 16 154 155 CONECT 16 15 156 CONECT 17 14 18 157 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 23 CONECT 21 20 158 159 160 CONECT 22 20 161 162 163 CONECT 23 20 24 164 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 34 165 CONECT 27 26 28 166 167 CONECT 28 27 29 33 CONECT 29 28 30 168 CONECT 30 29 31 169 CONECT 31 30 32 170 CONECT 32 31 33 171 CONECT 33 32 28 172 CONECT 34 26 35 173 CONECT 35 34 36 37 CONECT 36 35 174 175 176 CONECT 37 35 CONECT 38 3 39 40 CONECT 39 38 CONECT 40 38 41 177 CONECT 41 40 42 46 178 CONECT 42 41 43 179 180 CONECT 43 42 44 45 181 CONECT 44 43 182 183 184 CONECT 45 43 185 186 187 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 49 188 CONECT 49 48 50 55 189 CONECT 50 49 51 190 191 CONECT 51 50 52 192 193 CONECT 52 51 53 54 CONECT 53 52 194 195 CONECT 54 52 CONECT 55 49 56 57 CONECT 56 55 CONECT 57 55 58 196 CONECT 58 57 59 197 198 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 199 CONECT 62 61 63 64 65 CONECT 63 62 200 201 202 CONECT 64 62 203 204 205 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 206 CONECT 68 67 69 70 71 CONECT 69 68 207 208 209 CONECT 70 68 210 211 212 CONECT 71 68 72 73 CONECT 72 71 CONECT 73 71 74 213 CONECT 74 73 75 76 214 CONECT 75 74 215 216 217 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 218 CONECT 79 78 80 81 219 CONECT 80 79 220 221 222 CONECT 81 79 82 83 CONECT 82 81 CONECT 83 81 84 223 CONECT 84 83 85 86 87 CONECT 85 84 224 225 226 CONECT 86 84 227 228 229 CONECT 87 84 88 89 CONECT 88 87 CONECT 89 87 90 93 CONECT 90 89 91 230 231 CONECT 91 90 92 232 233 CONECT 92 91 93 234 235 CONECT 93 92 94 89 236 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 237 CONECT 97 96 98 99 100 CONECT 98 97 238 239 240 CONECT 99 97 241 242 243 CONECT 100 97 101 102 CONECT 101 100 CONECT 102 100 103 244 CONECT 103 102 104 105 106 CONECT 104 103 245 246 247 CONECT 105 103 248 249 250 CONECT 106 103 107 108 CONECT 107 106 CONECT 108 106 109 251 CONECT 109 108 110 111 112 CONECT 110 109 252 253 254 CONECT 111 109 255 256 257 CONECT 112 109 113 114 CONECT 113 112 CONECT 114 112 115 258 CONECT 115 114 116 121 259 CONECT 116 115 117 260 261 CONECT 117 116 118 262 263 CONECT 118 117 119 120 CONECT 119 118 264 265 CONECT 120 118 CONECT 121 115 122 123 CONECT 122 121 CONECT 123 121 124 266 CONECT 124 123 125 127 267 CONECT 125 124 126 268 269 CONECT 126 125 270 CONECT 127 124 128 271 272 CONECT 128 127 129 136 CONECT 129 128 130 273 CONECT 130 129 131 274 CONECT 131 130 132 136 CONECT 132 131 133 275 CONECT 133 132 134 276 CONECT 134 133 135 277 CONECT 135 134 136 278 CONECT 136 135 128 131 CONECT 137 1 CONECT 138 1 CONECT 139 1 CONECT 140 2 CONECT 141 2 CONECT 142 4 CONECT 143 4 CONECT 144 4 CONECT 145 5 CONECT 146 9 CONECT 147 9 CONECT 148 9 CONECT 149 10 CONECT 150 10 CONECT 151 10 CONECT 152 11 CONECT 153 14 CONECT 154 15 CONECT 155 15 CONECT 156 16 CONECT 157 17 CONECT 158 21 CONECT 159 21 CONECT 160 21 CONECT 161 22 CONECT 162 22 CONECT 163 22 CONECT 164 23 CONECT 165 26 CONECT 166 27 CONECT 167 27 CONECT 168 29 CONECT 169 30 CONECT 170 31 CONECT 171 32 CONECT 172 33 CONECT 173 34 CONECT 174 36 CONECT 175 36 CONECT 176 36 CONECT 177 40 CONECT 178 41 CONECT 179 42 CONECT 180 42 CONECT 181 43 CONECT 182 44 CONECT 183 44 CONECT 184 44 CONECT 185 45 CONECT 186 45 CONECT 187 45 CONECT 188 48 CONECT 189 49 CONECT 190 50 CONECT 191 50 CONECT 192 51 CONECT 193 51 CONECT 194 53 CONECT 195 53 CONECT 196 57 CONECT 197 58 CONECT 198 58 CONECT 199 61 CONECT 200 63 CONECT 201 63 CONECT 202 63 CONECT 203 64 CONECT 204 64 CONECT 205 64 CONECT 206 67 CONECT 207 69 CONECT 208 69 CONECT 209 69 CONECT 210 70 CONECT 211 70 CONECT 212 70 CONECT 213 73 CONECT 214 74 CONECT 215 75 CONECT 216 75 CONECT 217 75 CONECT 218 78 CONECT 219 79 CONECT 220 80 CONECT 221 80 CONECT 222 80 CONECT 223 83 CONECT 224 85 CONECT 225 85 CONECT 226 85 CONECT 227 86 CONECT 228 86 CONECT 229 86 CONECT 230 90 CONECT 231 90 CONECT 232 91 CONECT 233 91 CONECT 234 92 CONECT 235 92 CONECT 236 93 CONECT 237 96 CONECT 238 98 CONECT 239 98 CONECT 240 98 CONECT 241 99 CONECT 242 99 CONECT 243 99 CONECT 244 102 CONECT 245 104 CONECT 246 104 CONECT 247 104 CONECT 248 105 CONECT 249 105 CONECT 250 105 CONECT 251 108 CONECT 252 110 CONECT 253 110 CONECT 254 110 CONECT 255 111 CONECT 256 111 CONECT 257 111 CONECT 258 114 CONECT 259 115 CONECT 260 116 CONECT 261 116 CONECT 262 117 CONECT 263 117 CONECT 264 119 CONECT 265 119 CONECT 266 123 CONECT 267 124 CONECT 268 125 CONECT 269 125 CONECT 270 126 CONECT 271 127 CONECT 272 127 CONECT 273 129 CONECT 274 130 CONECT 275 132 CONECT 276 133 CONECT 277 134 CONECT 278 135 MASTER 0 0 0 0 0 0 0 0 278 0 562 0 END SMILES for NP0022298 (Chrysospermin C)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N([H])[C@](C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022298 (Chrysospermin C)InChI=1S/C91H142N22O23/c1-24-91(23,112-80(134)88(17,18)107-72(126)61(47-115)103-75(129)83(7,8)106-71(125)60(98-51(6)116)42-52-31-26-25-27-32-52)81(135)102-59(41-48(2)3)70(124)100-57(36-38-63(92)117)68(122)95-45-65(119)104-86(13,14)77(131)109-84(9,10)74(128)97-49(4)66(120)96-50(5)67(121)105-90(21,22)82(136)113-40-30-35-62(113)73(127)108-87(15,16)78(132)111-89(19,20)79(133)110-85(11,12)76(130)101-58(37-39-64(93)118)69(123)99-54(46-114)43-53-44-94-56-34-29-28-33-55(53)56/h25-29,31-34,44,48-50,54,57-62,94,114-115H,24,30,35-43,45-47H2,1-23H3,(H2,92,117)(H2,93,118)(H,95,122)(H,96,120)(H,97,128)(H,98,116)(H,99,123)(H,100,124)(H,101,130)(H,102,135)(H,103,129)(H,104,119)(H,105,121)(H,106,125)(H,107,126)(H,108,127)(H,109,131)(H,110,133)(H,111,132)(H,112,134)/t49-,50-,54+,57+,58-,59+,60+,61+,62+,91-/m1/s1 3D Structure for NP0022298 (Chrysospermin C) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C91H142N22O23 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1912.2680 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1911.06182 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[({1-[(1-{[(1R)-1-{[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-{2-[(2R)-2-{2-[(2S)-2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylbutanamido]-4-methylpentanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[({1-[(1-{[(1R)-1-{[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-{2-[(2R)-2-{2-[(2S)-2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylbutanamido]-4-methylpentanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CNC2=CC=CC=C12 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C91H142N22O23/c1-24-91(23,112-80(134)88(17,18)107-72(126)61(47-115)103-75(129)83(7,8)106-71(125)60(98-51(6)116)42-52-31-26-25-27-32-52)81(135)102-59(41-48(2)3)70(124)100-57(36-38-63(92)117)68(122)95-45-65(119)104-86(13,14)77(131)109-84(9,10)74(128)97-49(4)66(120)96-50(5)67(121)105-90(21,22)82(136)113-40-30-35-62(113)73(127)108-87(15,16)78(132)111-89(19,20)79(133)110-85(11,12)76(130)101-58(37-39-64(93)118)69(123)99-54(46-114)43-53-44-94-56-34-29-28-33-55(53)56/h25-29,31-34,44,48-50,54,57-62,94,114-115H,24,30,35-43,45-47H2,1-23H3,(H2,92,117)(H2,93,118)(H,95,122)(H,96,120)(H,97,128)(H,98,116)(H,99,123)(H,100,124)(H,101,130)(H,102,135)(H,103,129)(H,104,119)(H,105,121)(H,106,125)(H,107,126)(H,108,127)(H,109,131)(H,110,133)(H,111,132)(H,112,134) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LUHAJQGZRAIJDS-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| NPAtlas ID | NPA002670 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444768 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583833 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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