Showing NP-Card for D-Ornithinegalantin I (NP0003564)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:46:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | D-Ornithinegalantin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | D-Ornithinegalantin I is found in Bacillus. It was first documented in 1975 (PMID: 1112763). Based on a literature review very few articles have been published on 6,10-diamino-N-{1-[(2-amino-1-{[4-amino-1-({6-[(1-{[({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-(methylamino)ethyl)-C-hydroxycarbonimidoyl]-1,3,5-trihydroxyhexan-2-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2,3,5-trihydroxydecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003564 (D-Ornithinegalantin I)
Mrv1652307012117103D
152151 0 0 0 0 999 V2000
-7.4120 -4.6347 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4471 -3.4731 -1.5311 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.0017 -2.3353 -0.8093 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9687 -1.0831 -1.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4778 -0.0113 -0.7851 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 1.0258 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0602 1.2095 -2.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 1.9710 0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6921 3.2572 -0.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5614 4.0366 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 3.4654 -0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2961 2.8792 0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5255 3.3417 1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 1.4749 -0.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3846 1.4075 -1.5717 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8629 0.1885 -1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 1.1453 0.7656 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -0.1572 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 -1.1325 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 -0.3861 1.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2824 -1.3504 2.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3109 -1.6040 3.9046 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6633 -0.3895 4.7226 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4844 0.1007 5.4317 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8305 -1.1449 0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 -0.6853 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 0.3513 1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.2835 0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3440 -2.7904 0.3438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1824 -3.4126 -0.2919 N 0 0 2 0 0 0 0 0 0 0 0 0
5.5289 -0.6919 0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7332 -0.6666 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8597 -1.2069 -1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9789 -0.0014 0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7524 0.5516 1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1404 -0.7960 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1030 -0.7779 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0663 -0.0164 -1.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2827 -1.7221 -0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4476 -2.2334 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5457 -1.2085 -1.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3164 -0.7571 -2.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2454 -0.1055 -0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5353 0.1905 -1.0267 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3279 -0.9398 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2149 1.4501 -0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1771 2.5245 -0.6177 N 0 0 1 0 0 0 0 0 0 0 0 0
16.0055 1.4794 0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1761 0.6637 0.8613 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4126 0.7839 0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4937 0.3992 -1.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2711 -1.0271 -1.5521 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.2885 -0.7652 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7902 0.3895 -1.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0742 -1.6056 -2.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3761 -1.2489 -3.4781 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3708 -0.8871 -2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9549 -0.9423 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6870 -0.5064 -2.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7250 -0.1205 -1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3757 1.0864 -1.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5231 1.5701 -0.1559 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.9395 0.5130 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.8709 0.7073 1.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.2146 0.9446 1.7419 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.8632 2.2286 1.3924 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.6800 2.8237 0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.0979 1.9438 -1.0152 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.6088 -4.2873 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -5.0491 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1523 -5.4013 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7760 -3.6534 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9588 -2.5284 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6415 -2.1926 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2089 -1.1336 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8787 -0.0487 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6587 1.3541 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2414 2.0875 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 3.8845 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4326 4.1274 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2273 3.1087 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1232 4.2024 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3906 1.9610 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 0.5002 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 -2.2758 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 -0.8453 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 -2.4051 4.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2830 -1.9572 3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 -0.7244 5.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 0.4306 4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 0.9739 5.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -0.6488 5.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 -1.9402 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 -1.0346 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 -3.1183 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 -3.1352 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 -4.3512 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -2.8529 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 -0.2258 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0548 0.9027 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 -0.1076 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1221 1.4924 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7607 0.9175 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3143 -1.5069 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0279 -2.6270 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2819 -1.9487 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9504 -1.5094 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5700 -0.4775 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6224 0.7766 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2037 0.3435 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1293 -1.5792 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8727 1.8090 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5907 3.3901 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4527 2.2269 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3884 2.5854 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3452 1.4675 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4337 0.8184 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9284 -0.4543 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2203 0.1520 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8927 1.8233 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8762 0.9307 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5565 0.5583 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -1.2266 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1704 -1.5450 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7041 -2.5713 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2701 -0.3553 -4.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7799 -2.0677 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9264 -0.5099 -3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8902 -1.0094 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6764 0.0153 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1257 1.9576 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5274 0.8786 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3177 1.7986 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2000 2.4731 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9687 0.1554 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1784 -0.4553 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4489 0.6506 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7213 0.1182 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6394 0.6585 2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9904 2.1717 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5253 3.0239 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.7412 3.3602 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4880 1.9598 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1064 1.9981 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
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6 7 2 0 0 0 0
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8 9 1 0 0 0 0
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12 14 1 0 0 0 0
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53 55 1 0 0 0 0
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56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
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66 67 1 0 0 0 0
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1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
2 72 1 0 0 0 0
3 73 1 0 0 0 0
3 74 1 0 0 0 0
4 75 1 6 0 0 0
5 76 1 0 0 0 0
8 77 1 0 0 0 0
8 78 1 0 0 0 0
9 79 1 1 0 0 0
10 80 1 0 0 0 0
11 81 1 0 0 0 0
11 82 1 0 0 0 0
12 83 1 6 0 0 0
13 84 1 0 0 0 0
14 85 1 6 0 0 0
15 86 1 0 0 0 0
15 87 1 0 0 0 0
16 88 1 0 0 0 0
17 89 1 0 0 0 0
20 90 1 1 0 0 0
21 91 1 0 0 0 0
21 92 1 0 0 0 0
22 93 1 0 0 0 0
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28100 1 6 0 0 0
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68152 1 0 0 0 0
M END
3D MOL for NP0003564 (D-Ornithinegalantin I)
RDKit 3D
152151 0 0 0 0 0 0 0 0999 V2000
-7.4120 -4.6347 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4471 -3.4731 -1.5311 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0017 -2.3353 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9687 -1.0831 -1.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4778 -0.0113 -0.7851 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 1.0258 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0602 1.2095 -2.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 1.9710 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 3.2572 -0.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5614 4.0366 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 3.4654 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 2.8792 0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5255 3.3417 1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 1.4749 -0.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3846 1.4075 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8629 0.1885 -1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 1.1453 0.7656 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -0.1572 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 -1.1325 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 -0.3861 1.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2824 -1.3504 2.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -1.6040 3.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 -0.3895 4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 0.1007 5.4317 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 -1.1449 0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 -0.6853 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 0.3513 1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.2835 0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3440 -2.7904 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 -3.4126 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5289 -0.6919 0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7332 -0.6666 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8597 -1.2069 -1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9789 -0.0014 0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7524 0.5516 1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1404 -0.7960 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1030 -0.7779 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0663 -0.0164 -1.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2827 -1.7221 -0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4476 -2.2334 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5457 -1.2085 -1.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3164 -0.7571 -2.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2454 -0.1055 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5353 0.1905 -1.0267 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3279 -0.9398 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2149 1.4501 -0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1771 2.5245 -0.6177 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0055 1.4794 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1761 0.6637 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4126 0.7839 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4937 0.3992 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2711 -1.0271 -1.5521 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2885 -0.7652 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7902 0.3895 -1.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0742 -1.6056 -2.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3761 -1.2489 -3.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3708 -0.8871 -2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9549 -0.9423 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003564 (D-Ornithinegalantin I)
Mrv1652307012117103D
152151 0 0 0 0 999 V2000
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25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
4 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
2 72 1 0 0 0 0
3 73 1 0 0 0 0
3 74 1 0 0 0 0
4 75 1 6 0 0 0
5 76 1 0 0 0 0
8 77 1 0 0 0 0
8 78 1 0 0 0 0
9 79 1 1 0 0 0
10 80 1 0 0 0 0
11 81 1 0 0 0 0
11 82 1 0 0 0 0
12 83 1 6 0 0 0
13 84 1 0 0 0 0
14 85 1 6 0 0 0
15 86 1 0 0 0 0
15 87 1 0 0 0 0
16 88 1 0 0 0 0
17 89 1 0 0 0 0
20 90 1 1 0 0 0
21 91 1 0 0 0 0
21 92 1 0 0 0 0
22 93 1 0 0 0 0
22 94 1 0 0 0 0
23 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 0 0 0 0
24 98 1 0 0 0 0
25 99 1 0 0 0 0
28100 1 6 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 0 0 0 0
34106 1 6 0 0 0
35107 1 0 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
36110 1 0 0 0 0
39111 1 6 0 0 0
40112 1 0 0 0 0
41113 1 6 0 0 0
42114 1 0 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 6 0 0 0
45118 1 0 0 0 0
46119 1 6 0 0 0
47120 1 0 0 0 0
47121 1 0 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
55132 1 0 0 0 0
56133 1 0 0 0 0
56134 1 0 0 0 0
59135 1 0 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
61138 1 0 0 0 0
61139 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
64144 1 0 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003564
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])N([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C41H84N14O13/c1-24(51-41(68)36(63)33(60)19-31(58)26(46)9-3-4-11-42)37(64)54-28(20-45)40(67)53-27(10-7-12-43)39(66)55-30(23-56)32(59)17-25(57)18-34(61)52-29(21-47-2)38(65)50-22-35(62)49-16-6-5-14-48-15-8-13-44/h24-33,36,47-48,56-60,63H,3-23,42-46H2,1-2H3,(H,49,62)(H,50,65)(H,51,68)(H,52,61)(H,53,67)(H,54,64)(H,55,66)/t24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,36-/m1/s1
> <INCHI_KEY>
BYECHTCUXAQVHW-UHFFFAOYSA-N
> <FORMULA>
C41H84N14O13
> <MOLECULAR_WEIGHT>
981.208
> <EXACT_MASS>
980.634228821
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
106.55740351289714
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,5S,6S)-6,10-diamino-N-[(1R)-1-{[(1S)-2-amino-1-{[(1R)-4-amino-1-{[(2R,3R,5R)-6-{[(1S)-1-{[({4-[(3-aminopropyl)amino]butyl}carbamoyl)methyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}-1,3,5-trihydroxyhexan-2-yl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}ethyl]-2,3,5-trihydroxydecanamide
> <ALOGPS_LOGP>
-2.73
> <JCHEM_LOGP>
-12.257585760848253
> <ALOGPS_LOGS>
-3.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
7
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.125078469316552
> <JCHEM_PKA_STRONGEST_BASIC>
10.634819404805238
> <JCHEM_POLAR_SURFACE_AREA>
479.23999999999995
> <JCHEM_REFRACTIVITY>
248.46800000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5S,6S)-6,10-diamino-N-[(1R)-1-{[(1S)-2-amino-1-{[(1R)-4-amino-1-{[(2R,3R,5R)-6-{[(1S)-1-{[({4-[(3-aminopropyl)amino]butyl}carbamoyl)methyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}-1,3,5-trihydroxyhexan-2-yl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}ethyl]-2,3,5-trihydroxydecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003564 (D-Ornithinegalantin I)
RDKit 3D
152151 0 0 0 0 0 0 0 0999 V2000
-7.4120 -4.6347 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4471 -3.4731 -1.5311 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0017 -2.3353 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9687 -1.0831 -1.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4778 -0.0113 -0.7851 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 1.0258 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0602 1.2095 -2.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 1.9710 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 3.2572 -0.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5614 4.0366 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 3.4654 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 2.8792 0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5255 3.3417 1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 1.4749 -0.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3846 1.4075 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8629 0.1885 -1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 1.1453 0.7656 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -0.1572 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 -1.1325 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 -0.3861 1.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2824 -1.3504 2.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -1.6040 3.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 -0.3895 4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 0.1007 5.4317 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 -1.1449 0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 -0.6853 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 0.3513 1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.2835 0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3440 -2.7904 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 -3.4126 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5289 -0.6919 0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7332 -0.6666 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8597 -1.2069 -1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9789 -0.0014 0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7524 0.5516 1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1404 -0.7960 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1030 -0.7779 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0663 -0.0164 -1.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2827 -1.7221 -0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4476 -2.2334 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5457 -1.2085 -1.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3164 -0.7571 -2.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2454 -0.1055 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5353 0.1905 -1.0267 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3279 -0.9398 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2149 1.4501 -0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1771 2.5245 -0.6177 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0055 1.4794 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1761 0.6637 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4126 0.7839 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4937 0.3992 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2711 -1.0271 -1.5521 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2885 -0.7652 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7902 0.3895 -1.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0742 -1.6056 -2.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3761 -1.2489 -3.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3708 -0.8871 -2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9549 -0.9423 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6870 -0.5064 -2.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7250 -0.1205 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3757 1.0864 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5231 1.5701 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9395 0.5130 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8709 0.7073 1.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.2146 0.9446 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8632 2.2286 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6800 2.8237 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0979 1.9438 -1.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6088 -4.2873 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -5.0491 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1523 -5.4013 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7760 -3.6534 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9588 -2.5284 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6415 -2.1926 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2089 -1.1336 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8787 -0.0487 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6587 1.3541 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2414 2.0875 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 3.8845 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4326 4.1274 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2273 3.1087 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 4.5696 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 3.4475 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 4.2024 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 0.6836 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 1.5524 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 2.2757 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -0.4049 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 1.9610 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 0.5002 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 -2.2758 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 -0.8453 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 -2.4051 4.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2830 -1.9572 3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 -0.7244 5.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 0.4306 4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 0.9739 5.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -0.6488 5.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 -1.9402 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 -1.0346 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 -3.1183 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 -3.1352 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 -4.3512 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -2.8529 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 -0.2258 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0548 0.9027 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 -0.1076 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1221 1.4924 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7607 0.9175 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3143 -1.5069 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0279 -2.6270 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2819 -1.9487 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2571 -2.0724 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9504 -1.5094 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5700 -0.4775 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6224 0.7766 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2037 0.3435 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1293 -1.5792 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8727 1.8090 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5907 3.3901 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4527 2.2269 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3884 2.5854 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3452 1.4675 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4337 0.8184 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9284 -0.4543 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2203 0.1520 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8927 1.8233 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8762 0.9307 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5565 0.5583 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -1.2266 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1704 -1.5450 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7041 -2.5713 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2701 -0.3553 -4.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7799 -2.0677 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9264 -0.5099 -3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8902 -1.0094 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6764 0.0153 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1257 1.9576 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5274 0.8786 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3177 1.7986 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2000 2.4731 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9687 0.1554 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1784 -0.4553 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4489 0.6506 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7213 0.1182 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6394 0.6585 2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9904 2.1717 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5253 3.0239 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4698 3.6807 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7412 3.3602 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4880 1.9598 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1064 1.9981 -1.2244 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
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
20 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
4 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
1 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
3 73 1 0
3 74 1 0
4 75 1 6
5 76 1 0
8 77 1 0
8 78 1 0
9 79 1 1
10 80 1 0
11 81 1 0
11 82 1 0
12 83 1 6
13 84 1 0
14 85 1 6
15 86 1 0
15 87 1 0
16 88 1 0
17 89 1 0
20 90 1 1
21 91 1 0
21 92 1 0
22 93 1 0
22 94 1 0
23 95 1 0
23 96 1 0
24 97 1 0
24 98 1 0
25 99 1 0
28100 1 6
29101 1 0
29102 1 0
30103 1 0
30104 1 0
31105 1 0
34106 1 6
35107 1 0
35108 1 0
35109 1 0
36110 1 0
39111 1 6
40112 1 0
41113 1 6
42114 1 0
43115 1 0
43116 1 0
44117 1 6
45118 1 0
46119 1 6
47120 1 0
47121 1 0
48122 1 0
48123 1 0
49124 1 0
49125 1 0
50126 1 0
50127 1 0
51128 1 0
51129 1 0
52130 1 0
52131 1 0
55132 1 0
56133 1 0
56134 1 0
59135 1 0
60136 1 0
60137 1 0
61138 1 0
61139 1 0
62140 1 0
62141 1 0
63142 1 0
63143 1 0
64144 1 0
65145 1 0
65146 1 0
66147 1 0
66148 1 0
67149 1 0
67150 1 0
68151 1 0
68152 1 0
M END
PDB for NP0003564 (D-Ornithinegalantin I)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -7.412 -4.635 -0.673 0.00 0.00 C+0 HETATM 2 N UNK 0 -7.447 -3.473 -1.531 0.00 0.00 N+0 HETATM 3 C UNK 0 -7.002 -2.335 -0.809 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.969 -1.083 -1.645 0.00 0.00 C+0 HETATM 5 N UNK 0 -6.478 -0.011 -0.785 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.584 1.026 -1.093 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.060 1.210 -2.204 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.258 1.971 0.012 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.692 3.257 -0.272 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.561 4.037 -1.117 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.322 3.465 -0.783 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.296 2.879 0.155 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.526 3.342 1.434 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.959 1.475 -0.101 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.385 1.408 -1.572 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.863 0.189 -1.849 0.00 0.00 O+0 HETATM 17 N UNK 0 -0.809 1.145 0.766 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.325 -0.157 0.861 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.750 -1.133 0.240 0.00 0.00 O+0 HETATM 20 C UNK 0 0.829 -0.386 1.811 0.00 0.00 C+0 HETATM 21 C UNK 0 0.282 -1.350 2.869 0.00 0.00 C+0 HETATM 22 C UNK 0 1.311 -1.604 3.905 0.00 0.00 C+0 HETATM 23 C UNK 0 1.663 -0.390 4.723 0.00 0.00 C+0 HETATM 24 N UNK 0 0.484 0.101 5.432 0.00 0.00 N+0 HETATM 25 N UNK 0 1.831 -1.145 0.999 0.00 0.00 N+0 HETATM 26 C UNK 0 3.155 -0.685 1.058 0.00 0.00 C+0 HETATM 27 O UNK 0 3.393 0.351 1.820 0.00 0.00 O+0 HETATM 28 C UNK 0 4.274 -1.284 0.337 0.00 0.00 C+0 HETATM 29 C UNK 0 4.344 -2.790 0.344 0.00 0.00 C+0 HETATM 30 N UNK 0 3.182 -3.413 -0.292 0.00 0.00 N+0 HETATM 31 N UNK 0 5.529 -0.692 0.777 0.00 0.00 N+0 HETATM 32 C UNK 0 6.733 -0.667 0.080 0.00 0.00 C+0 HETATM 33 O UNK 0 6.860 -1.207 -1.053 0.00 0.00 O+0 HETATM 34 C UNK 0 7.979 -0.001 0.620 0.00 0.00 C+0 HETATM 35 C UNK 0 7.752 0.552 1.995 0.00 0.00 C+0 HETATM 36 N UNK 0 9.140 -0.796 0.489 0.00 0.00 N+0 HETATM 37 C UNK 0 10.103 -0.778 -0.527 0.00 0.00 C+0 HETATM 38 O UNK 0 10.066 -0.016 -1.520 0.00 0.00 O+0 HETATM 39 C UNK 0 11.283 -1.722 -0.482 0.00 0.00 C+0 HETATM 40 O UNK 0 11.448 -2.233 0.796 0.00 0.00 O+0 HETATM 41 C UNK 0 12.546 -1.208 -1.029 0.00 0.00 C+0 HETATM 42 O UNK 0 12.316 -0.757 -2.348 0.00 0.00 O+0 HETATM 43 C UNK 0 13.245 -0.106 -0.245 0.00 0.00 C+0 HETATM 44 C UNK 0 14.535 0.191 -1.027 0.00 0.00 C+0 HETATM 45 O UNK 0 15.328 -0.940 -1.080 0.00 0.00 O+0 HETATM 46 C UNK 0 15.215 1.450 -0.633 0.00 0.00 C+0 HETATM 47 N UNK 0 14.177 2.525 -0.618 0.00 0.00 N+0 HETATM 48 C UNK 0 16.006 1.479 0.596 0.00 0.00 C+0 HETATM 49 C UNK 0 17.176 0.664 0.861 0.00 0.00 C+0 HETATM 50 C UNK 0 18.413 0.784 0.086 0.00 0.00 C+0 HETATM 51 C UNK 0 18.494 0.399 -1.334 0.00 0.00 C+0 HETATM 52 N UNK 0 18.271 -1.027 -1.552 0.00 0.00 N+0 HETATM 53 C UNK 0 -8.289 -0.765 -2.175 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.790 0.390 -1.902 0.00 0.00 O+0 HETATM 55 N UNK 0 -9.074 -1.606 -2.961 0.00 0.00 N+0 HETATM 56 C UNK 0 -10.376 -1.249 -3.478 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.371 -0.887 -2.435 0.00 0.00 C+0 HETATM 58 O UNK 0 -10.955 -0.942 -1.242 0.00 0.00 O+0 HETATM 59 N UNK 0 -12.687 -0.506 -2.755 0.00 0.00 N+0 HETATM 60 C UNK 0 -13.725 -0.121 -1.848 0.00 0.00 C+0 HETATM 61 C UNK 0 -13.376 1.086 -1.042 0.00 0.00 C+0 HETATM 62 C UNK 0 -14.523 1.570 -0.156 0.00 0.00 C+0 HETATM 63 C UNK 0 -14.940 0.513 0.784 0.00 0.00 C+0 HETATM 64 N UNK 0 -15.871 0.707 1.771 0.00 0.00 N+0 HETATM 65 C UNK 0 -17.215 0.945 1.742 0.00 0.00 C+0 HETATM 66 C UNK 0 -17.863 2.229 1.392 0.00 0.00 C+0 HETATM 67 C UNK 0 -17.680 2.824 0.048 0.00 0.00 C+0 HETATM 68 N UNK 0 -18.098 1.944 -1.015 0.00 0.00 N+0 HETATM 69 H UNK 0 -7.609 -4.287 0.373 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.357 -5.049 -0.675 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.152 -5.401 -0.978 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.776 -3.653 -2.323 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.959 -2.528 -0.412 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.641 -2.193 0.096 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.209 -1.134 -2.474 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.879 -0.049 0.199 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.659 1.354 0.766 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.241 2.087 0.638 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.793 3.885 0.722 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.433 4.127 -0.652 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.227 3.109 -1.826 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.061 4.570 -0.832 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.274 3.447 -0.118 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.123 4.202 1.649 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.663 0.684 -0.073 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.255 1.552 -2.269 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.717 2.276 -1.645 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.520 -0.405 -2.299 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.391 1.961 1.281 0.00 0.00 H+0 HETATM 90 H UNK 0 1.187 0.500 2.240 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.080 -2.276 2.368 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.597 -0.845 3.339 0.00 0.00 H+0 HETATM 93 H UNK 0 1.024 -2.405 4.630 0.00 0.00 H+0 HETATM 94 H UNK 0 2.283 -1.957 3.450 0.00 0.00 H+0 HETATM 95 H UNK 0 2.412 -0.724 5.500 0.00 0.00 H+0 HETATM 96 H UNK 0 2.118 0.431 4.166 0.00 0.00 H+0 HETATM 97 H UNK 0 0.102 0.974 5.069 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.241 -0.649 5.383 0.00 0.00 H+0 HETATM 99 H UNK 0 1.508 -1.940 0.450 0.00 0.00 H+0 HETATM 100 H UNK 0 4.220 -1.035 -0.776 0.00 0.00 H+0 HETATM 101 H UNK 0 4.312 -3.118 1.423 0.00 0.00 H+0 HETATM 102 H UNK 0 5.300 -3.135 -0.065 0.00 0.00 H+0 HETATM 103 H UNK 0 3.485 -4.351 -0.683 0.00 0.00 H+0 HETATM 104 H UNK 0 2.932 -2.853 -1.166 0.00 0.00 H+0 HETATM 105 H UNK 0 5.510 -0.226 1.736 0.00 0.00 H+0 HETATM 106 H UNK 0 8.055 0.903 -0.077 0.00 0.00 H+0 HETATM 107 H UNK 0 7.266 -0.108 2.708 0.00 0.00 H+0 HETATM 108 H UNK 0 7.122 1.492 1.976 0.00 0.00 H+0 HETATM 109 H UNK 0 8.761 0.918 2.343 0.00 0.00 H+0 HETATM 110 H UNK 0 9.314 -1.507 1.274 0.00 0.00 H+0 HETATM 111 H UNK 0 11.028 -2.627 -1.130 0.00 0.00 H+0 HETATM 112 H UNK 0 12.282 -1.949 1.229 0.00 0.00 H+0 HETATM 113 H UNK 0 13.257 -2.072 -1.142 0.00 0.00 H+0 HETATM 114 H UNK 0 11.950 -1.509 -2.861 0.00 0.00 H+0 HETATM 115 H UNK 0 13.570 -0.478 0.735 0.00 0.00 H+0 HETATM 116 H UNK 0 12.622 0.777 -0.106 0.00 0.00 H+0 HETATM 117 H UNK 0 14.204 0.344 -2.115 0.00 0.00 H+0 HETATM 118 H UNK 0 15.129 -1.579 -0.358 0.00 0.00 H+0 HETATM 119 H UNK 0 15.873 1.809 -1.492 0.00 0.00 H+0 HETATM 120 H UNK 0 14.591 3.390 -1.010 0.00 0.00 H+0 HETATM 121 H UNK 0 13.453 2.227 -1.297 0.00 0.00 H+0 HETATM 122 H UNK 0 16.388 2.585 0.667 0.00 0.00 H+0 HETATM 123 H UNK 0 15.345 1.468 1.535 0.00 0.00 H+0 HETATM 124 H UNK 0 17.434 0.818 1.976 0.00 0.00 H+0 HETATM 125 H UNK 0 16.928 -0.454 0.892 0.00 0.00 H+0 HETATM 126 H UNK 0 19.220 0.152 0.621 0.00 0.00 H+0 HETATM 127 H UNK 0 18.893 1.823 0.216 0.00 0.00 H+0 HETATM 128 H UNK 0 17.876 0.931 -2.059 0.00 0.00 H+0 HETATM 129 H UNK 0 19.556 0.558 -1.733 0.00 0.00 H+0 HETATM 130 H UNK 0 18.036 -1.227 -2.557 0.00 0.00 H+0 HETATM 131 H UNK 0 19.170 -1.545 -1.322 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.704 -2.571 -3.203 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.270 -0.355 -4.127 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.780 -2.068 -4.141 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.926 -0.510 -3.792 0.00 0.00 H+0 HETATM 136 H UNK 0 -13.890 -1.009 -1.178 0.00 0.00 H+0 HETATM 137 H UNK 0 -14.676 0.015 -2.367 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.126 1.958 -1.687 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.527 0.879 -0.326 0.00 0.00 H+0 HETATM 140 H UNK 0 -15.318 1.799 -0.933 0.00 0.00 H+0 HETATM 141 H UNK 0 -14.200 2.473 0.379 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.969 0.155 1.288 0.00 0.00 H+0 HETATM 143 H UNK 0 -15.178 -0.455 0.177 0.00 0.00 H+0 HETATM 144 H UNK 0 -15.449 0.651 2.751 0.00 0.00 H+0 HETATM 145 H UNK 0 -17.721 0.118 1.072 0.00 0.00 H+0 HETATM 146 H UNK 0 -17.639 0.659 2.784 0.00 0.00 H+0 HETATM 147 H UNK 0 -18.990 2.172 1.595 0.00 0.00 H+0 HETATM 148 H UNK 0 -17.525 3.024 2.153 0.00 0.00 H+0 HETATM 149 H UNK 0 -18.470 3.681 -0.006 0.00 0.00 H+0 HETATM 150 H UNK 0 -16.741 3.360 -0.102 0.00 0.00 H+0 HETATM 151 H UNK 0 -17.488 1.960 -1.858 0.00 0.00 H+0 HETATM 152 H UNK 0 -19.106 1.998 -1.224 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 1 3 72 CONECT 3 2 4 73 74 CONECT 4 3 5 53 75 CONECT 5 4 6 76 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 77 78 CONECT 9 8 10 11 79 CONECT 10 9 80 CONECT 11 9 12 81 82 CONECT 12 11 13 14 83 CONECT 13 12 84 CONECT 14 12 15 17 85 CONECT 15 14 16 86 87 CONECT 16 15 88 CONECT 17 14 18 89 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 90 CONECT 21 20 22 91 92 CONECT 22 21 23 93 94 CONECT 23 22 24 95 96 CONECT 24 23 97 98 CONECT 25 20 26 99 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 31 100 CONECT 29 28 30 101 102 CONECT 30 29 103 104 CONECT 31 28 32 105 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 106 CONECT 35 34 107 108 109 CONECT 36 34 37 110 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 111 CONECT 40 39 112 CONECT 41 39 42 43 113 CONECT 42 41 114 CONECT 43 41 44 115 116 CONECT 44 43 45 46 117 CONECT 45 44 118 CONECT 46 44 47 48 119 CONECT 47 46 120 121 CONECT 48 46 49 122 123 CONECT 49 48 50 124 125 CONECT 50 49 51 126 127 CONECT 51 50 52 128 129 CONECT 52 51 130 131 CONECT 53 4 54 55 CONECT 54 53 CONECT 55 53 56 132 CONECT 56 55 57 133 134 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 135 CONECT 60 59 61 136 137 CONECT 61 60 62 138 139 CONECT 62 61 63 140 141 CONECT 63 62 64 142 143 CONECT 64 63 65 144 CONECT 65 64 66 145 146 CONECT 66 65 67 147 148 CONECT 67 66 68 149 150 CONECT 68 67 151 152 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 2 CONECT 73 3 CONECT 74 3 CONECT 75 4 CONECT 76 5 CONECT 77 8 CONECT 78 8 CONECT 79 9 CONECT 80 10 CONECT 81 11 CONECT 82 11 CONECT 83 12 CONECT 84 13 CONECT 85 14 CONECT 86 15 CONECT 87 15 CONECT 88 16 CONECT 89 17 CONECT 90 20 CONECT 91 21 CONECT 92 21 CONECT 93 22 CONECT 94 22 CONECT 95 23 CONECT 96 23 CONECT 97 24 CONECT 98 24 CONECT 99 25 CONECT 100 28 CONECT 101 29 CONECT 102 29 CONECT 103 30 CONECT 104 30 CONECT 105 31 CONECT 106 34 CONECT 107 35 CONECT 108 35 CONECT 109 35 CONECT 110 36 CONECT 111 39 CONECT 112 40 CONECT 113 41 CONECT 114 42 CONECT 115 43 CONECT 116 43 CONECT 117 44 CONECT 118 45 CONECT 119 46 CONECT 120 47 CONECT 121 47 CONECT 122 48 CONECT 123 48 CONECT 124 49 CONECT 125 49 CONECT 126 50 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 52 CONECT 132 55 CONECT 133 56 CONECT 134 56 CONECT 135 59 CONECT 136 60 CONECT 137 60 CONECT 138 61 CONECT 139 61 CONECT 140 62 CONECT 141 62 CONECT 142 63 CONECT 143 63 CONECT 144 64 CONECT 145 65 CONECT 146 65 CONECT 147 66 CONECT 148 66 CONECT 149 67 CONECT 150 67 CONECT 151 68 CONECT 152 68 MASTER 0 0 0 0 0 0 0 0 152 0 302 0 END SMILES for NP0003564 (D-Ornithinegalantin I)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])N([H])C([H])([H])[H] INCHI for NP0003564 (D-Ornithinegalantin I)InChI=1S/C41H84N14O13/c1-24(51-41(68)36(63)33(60)19-31(58)26(46)9-3-4-11-42)37(64)54-28(20-45)40(67)53-27(10-7-12-43)39(66)55-30(23-56)32(59)17-25(57)18-34(61)52-29(21-47-2)38(65)50-22-35(62)49-16-6-5-14-48-15-8-13-44/h24-33,36,47-48,56-60,63H,3-23,42-46H2,1-2H3,(H,49,62)(H,50,65)(H,51,68)(H,52,61)(H,53,67)(H,54,64)(H,55,66)/t24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,36-/m1/s1 3D Structure for NP0003564 (D-Ornithinegalantin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C41H84N14O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 981.2080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 980.63423 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,5S,6S)-6,10-diamino-N-[(1R)-1-{[(1S)-2-amino-1-{[(1R)-4-amino-1-{[(2R,3R,5R)-6-{[(1S)-1-{[({4-[(3-aminopropyl)amino]butyl}carbamoyl)methyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}-1,3,5-trihydroxyhexan-2-yl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}ethyl]-2,3,5-trihydroxydecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,5S,6S)-6,10-diamino-N-[(1R)-1-{[(1S)-2-amino-1-{[(1R)-4-amino-1-{[(2R,3R,5R)-6-{[(1S)-1-{[({4-[(3-aminopropyl)amino]butyl}carbamoyl)methyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}-1,3,5-trihydroxyhexan-2-yl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}ethyl]-2,3,5-trihydroxydecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNCC(NC(=O)CC(O)CC(O)C(CO)NC(=O)C(CCCN)NC(=O)C(CN)NC(=O)C(C)NC(=O)C(O)C(O)CC(O)C(N)CCCCN)C(=O)NCC(=O)NCCCCNCCCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H84N14O13/c1-24(51-41(68)36(63)33(60)19-31(58)26(46)9-3-4-11-42)37(64)54-28(20-45)40(67)53-27(10-7-12-43)39(66)55-30(23-56)32(59)17-25(57)18-34(61)52-29(21-47-2)38(65)50-22-35(62)49-16-6-5-14-48-15-8-13-44/h24-33,36,47-48,56-60,63H,3-23,42-46H2,1-2H3,(H,49,62)(H,50,65)(H,51,68)(H,52,61)(H,53,67)(H,54,64)(H,55,66) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BYECHTCUXAQVHW-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004869 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444001 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 14759670 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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