Showing NP-Card for Aquachelin B (NP0003152)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003152 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aquachelin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aquachelin B is found in Marinobacter sp. It was first documented in 2000 (PMID: 10678827). Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[(2-{[2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydodecylidene)amino]propylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-5-(N-hydroxyacetamido)pentylidene]amino}-1,3-dihydroxypropylidene)amino]-5-(N-hydroxyacetamido)pentanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003152 (Aquachelin B)
Mrv1652307012117073D
150149 0 0 0 0 999 V2000
19.6274 2.6838 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7982 3.0917 -0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0168 1.9660 -0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0735 1.3758 -1.1152 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2488 0.2515 -0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3992 0.6888 0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4380 1.7806 0.2769 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4370 1.4593 -0.7759 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5272 0.2911 -0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7952 0.6468 0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8341 -0.4236 1.2496 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7644 -0.6724 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7084 0.0005 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7648 -1.6575 0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7164 -1.8810 -0.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4949 -1.2233 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6098 -0.6486 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 -1.1860 -0.5951 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 -0.4824 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8383 0.7852 -0.7453 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8164 1.4956 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 -1.3743 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 -2.4897 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -0.9502 0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 -1.7332 0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4443 -2.2238 2.2315 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3937 -0.4351 0.4236 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4329 -0.7798 1.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0273 -2.1229 1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9578 -3.1941 1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5566 -4.5193 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1512 -4.5873 -0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -4.9580 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4878 -4.3184 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5349 -3.9372 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8556 -4.4033 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4694 0.2495 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3788 1.3129 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6320 0.0976 2.1987 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 1.0631 2.2841 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1114 1.3221 3.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1311 2.2525 3.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8405 0.6690 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7062 -0.4206 0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0114 1.3981 1.2600 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0772 0.9434 0.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3500 2.1441 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4226 1.8983 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6247 3.1209 -2.3959 C 0 0 1 0 0 0 0 0 0 0 0 0
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20.2164 3.5856 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.7465 1.2140 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4562 2.1544 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.8234 -0.1981 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0132 0.9970 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 2.0943 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0291 2.7144 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7617 2.3558 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8878 1.2220 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8874 0.1166 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2144 -0.5656 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1926 1.5825 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5069 0.7824 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4040 -1.3600 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3356 -0.1316 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8021 -2.2264 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9244 -1.3272 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -1.6141 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 -0.1107 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 1.4197 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 0.4413 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 2.3770 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.0358 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -2.6140 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 -2.7955 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -1.3423 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -3.7299 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.2155 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2041 -1.1880 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 -0.0049 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3920 -4.6934 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -5.3035 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8151 -5.6424 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6617 -2.8409 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3494 -4.3791 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5157 -4.3408 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7591 -0.7702 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3213 2.0149 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4973 0.3732 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2350 1.7068 4.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2508 2.6025 4.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1778 2.2971 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7808 0.0387 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6337 2.9589 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3713 2.4253 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1999 1.0015 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3643 1.6705 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6824 3.3467 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3705 2.9210 -3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5170 5.3763 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7846 -3.3442 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7381 -4.8200 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5724 -5.1982 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
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55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
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60 61 1 0 0 0 0
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62 63 1 0 0 0 0
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64 65 1 0 0 0 0
64 66 2 0 0 0 0
58 67 1 0 0 0 0
67 68 2 0 0 0 0
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15 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
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3 80 1 0 0 0 0
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14 98 1 0 0 0 0
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18100 1 0 0 0 0
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M END
3D MOL for NP0003152 (Aquachelin B)
RDKit 3D
150149 0 0 0 0 0 0 0 0999 V2000
19.6274 2.6838 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7982 3.0917 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0168 1.9660 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0735 1.3758 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2488 0.2515 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3992 0.6888 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4380 1.7806 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4370 1.4593 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5272 0.2911 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7952 0.6468 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8341 -0.4236 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7644 -0.6724 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7084 0.0005 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7648 -1.6575 0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7164 -1.8810 -0.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4949 -1.2233 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6098 -0.6486 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 -1.1860 -0.5951 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 -0.4824 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8383 0.7852 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 1.4956 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 -1.3743 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 -2.4897 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -0.9502 0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 -1.7332 0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4443 -2.2238 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 -2.9938 2.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -0.8394 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.4155 0.0542 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4881 -3.3196 -0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
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20.2164 3.5856 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3601 1.8976 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0376 2.4031 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4694 3.5541 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0744 3.8645 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4982 2.3740 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7465 1.2140 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4562 2.1544 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7103 0.9313 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.0132 0.9970 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 2.0943 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0291 2.7144 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7617 2.3558 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8878 1.2220 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8874 0.1166 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2144 -0.5656 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1926 1.5825 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5069 0.7824 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4040 -1.3600 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3356 -0.1316 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8021 -2.2264 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9977 -1.6141 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 -0.1107 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4966 0.4413 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 2.3770 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.0358 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -2.6140 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 -2.7955 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -1.3423 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -3.7299 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.2155 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3088 1.8882 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7846 -3.3442 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7381 -4.8200 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5724 -5.1982 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0
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16 18 1 0
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18100 1 0
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20102 1 0
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21104 1 0
24105 1 0
25106 1 6
26107 1 0
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27109 1 0
30110 1 0
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32112 1 0
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33114 1 0
33115 1 0
35116 1 0
35117 1 0
39118 1 0
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41120 1 0
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70148 1 6
71149 1 0
74150 1 0
M END
3D SDF for NP0003152 (Aquachelin B)
Mrv1652307012117073D
150149 0 0 0 0 999 V2000
19.6274 2.6838 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7982 3.0917 -0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0168 1.9660 -0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0735 1.3758 -1.1152 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2488 0.2515 -0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3992 0.6888 0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4380 1.7806 0.2769 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4370 1.4593 -0.7759 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5272 0.2911 -0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7952 0.6468 0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8341 -0.4236 1.2496 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7644 -0.6724 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7084 0.0005 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7648 -1.6575 0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7164 -1.8810 -0.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4949 -1.2233 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6098 -0.6486 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 -1.1860 -0.5951 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 -0.4824 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8383 0.7852 -0.7453 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8164 1.4956 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 -1.3743 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 -2.4897 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -0.9502 0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 -1.7332 0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4443 -2.2238 2.2315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5795 -2.9938 2.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -0.8394 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9578 -3.1941 1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5566 -4.5193 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3006 -4.9580 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4878 -4.3184 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5349 -3.9372 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8556 -4.4033 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4694 0.2495 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3788 1.3129 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6320 0.0976 2.1987 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 1.0631 2.2841 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1114 1.3221 3.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1311 2.2525 3.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8405 0.6690 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0772 0.9434 0.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3500 2.1441 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4226 1.8983 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0
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-14.1227 5.2362 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6575 5.2119 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5611 6.2085 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2319 0.5693 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1675 0.7120 2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.4155 0.0542 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4881 -3.3196 -0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6870 -3.8362 -1.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 -4.1054 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 -3.7581 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 -5.2338 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2164 3.5856 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3601 1.8976 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0376 2.4031 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4694 3.5541 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0744 3.8645 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4982 2.3740 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7465 1.2140 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4562 2.1544 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7103 0.9313 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6801 -0.2077 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9685 -0.4992 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8234 -0.1981 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0132 0.9970 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 2.0943 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0291 2.7144 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7617 2.3558 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8878 1.2220 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8874 0.1166 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2144 -0.5656 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1926 1.5825 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5069 0.7824 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4040 -1.3600 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3356 -0.1316 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8021 -2.2264 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9244 -1.3272 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -1.6141 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 -0.1107 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 1.4197 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 0.4413 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 2.3770 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.0358 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -2.6140 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 -2.7955 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -1.3423 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -3.7299 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5724 -5.1982 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
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55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 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
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
58 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
15 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
14 98 1 0 0 0 0
15 99 1 6 0 0 0
18100 1 0 0 0 0
19101 1 1 0 0 0
20102 1 0 0 0 0
20103 1 0 0 0 0
21104 1 0 0 0 0
24105 1 0 0 0 0
25106 1 6 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
27109 1 0 0 0 0
30110 1 0 0 0 0
31111 1 1 0 0 0
32112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 0 0 0 0
33115 1 0 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
39118 1 0 0 0 0
40119 1 1 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
43124 1 0 0 0 0
43125 1 0 0 0 0
45126 1 0 0 0 0
47127 1 0 0 0 0
47128 1 0 0 0 0
47129 1 0 0 0 0
51130 1 0 0 0 0
52131 1 6 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 6 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
63143 1 0 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
69147 1 0 0 0 0
70148 1 6 0 0 0
71149 1 0 0 0 0
74150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003152
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H76N10O20/c1-4-5-6-7-8-9-10-11-12-17-34(61)52-35(36(62)44(71)72)42(68)51-32(24-57)41(67)50-30(22-55)39(65)47-28(18-19-33(45)60)38(64)46-27(15-13-20-53(73)25(2)58)37(63)49-31(23-56)40(66)48-29(43(69)70)16-14-21-54(74)26(3)59/h27-32,35-36,55-57,62,73-74H,4-24H2,1-3H3,(H2,45,60)(H,46,64)(H,47,65)(H,48,66)(H,49,63)(H,50,67)(H,51,68)(H,52,61)(H,69,70)(H,71,72)/t27-,28+,29-,30+,31-,32+,35+,36-/m1/s1
> <INCHI_KEY>
WOJFGQUZCNCVME-UHFFFAOYSA-N
> <FORMULA>
C44H76N10O20
> <MOLECULAR_WEIGHT>
1065.142
> <EXACT_MASS>
1064.523734887
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
110.25297657638028
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(2R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S,3R)-3-carboxy-2-dodecanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
> <ALOGPS_LOGP>
-0.54
> <JCHEM_LOGP>
-6.456727408333331
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.889713673222769
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2817843584831268
> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709259055
> <JCHEM_POLAR_SURFACE_AREA>
483.39000000000004
> <JCHEM_REFRACTIVITY>
252.21790000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.79e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-[(2R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S,3R)-3-carboxy-2-dodecanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003152 (Aquachelin B)
RDKit 3D
150149 0 0 0 0 0 0 0 0999 V2000
19.6274 2.6838 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7982 3.0917 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0168 1.9660 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0735 1.3758 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2488 0.2515 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3992 0.6888 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4380 1.7806 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4370 1.4593 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5272 0.2911 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7952 0.6468 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8341 -0.4236 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7644 -0.6724 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7084 0.0005 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7648 -1.6575 0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7164 -1.8810 -0.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4949 -1.2233 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6098 -0.6486 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 -1.1860 -0.5951 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 -0.4824 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8383 0.7852 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 1.4956 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 -1.3743 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 -2.4897 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -0.9502 0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 -1.7332 0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4443 -2.2238 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 -2.9938 2.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -0.8394 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 0.4135 0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8923 -1.2403 0.2296 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 -0.1500 -0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9438 -0.1441 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 0.8785 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 0.6497 -3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 1.7118 -4.6686 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 -0.4842 -4.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 -0.4608 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 -0.8364 1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 -0.4351 0.4236 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4329 -0.7798 1.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0273 -2.1229 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9578 -3.1941 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5566 -4.5193 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1512 -4.5873 -0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -4.9580 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4878 -4.3184 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5349 -3.9372 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8556 -4.4033 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4694 0.2495 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3788 1.3129 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6320 0.0976 2.1987 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 1.0631 2.2841 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1114 1.3221 3.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1311 2.2525 3.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8405 0.6690 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7062 -0.4206 0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0114 1.3981 1.2600 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0772 0.9434 0.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3500 2.1441 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4226 1.8983 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6247 3.1209 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0073 4.2779 -1.6287 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3455 4.4769 -1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1227 5.2362 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6575 5.2119 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5611 6.2085 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2319 0.5693 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1675 0.7120 2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.4155 0.0542 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4881 -3.3196 -0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6870 -3.8362 -1.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 -4.1054 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 -3.7581 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 -5.2338 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2164 3.5856 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3601 1.8976 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0376 2.4031 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4694 3.5541 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0744 3.8645 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4982 2.3740 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7465 1.2140 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4562 2.1544 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7103 0.9313 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6801 -0.2077 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9685 -0.4992 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8234 -0.1981 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0132 0.9970 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 2.0943 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0291 2.7144 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7617 2.3558 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8878 1.2220 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8874 0.1166 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2144 -0.5656 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1926 1.5825 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5069 0.7824 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4040 -1.3600 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3356 -0.1316 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8021 -2.2264 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9244 -1.3272 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -1.6141 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 -0.1107 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 1.4197 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 0.4413 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 2.3770 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.0358 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -2.6140 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 -2.7955 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -1.3423 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -3.7299 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.2155 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 0.7829 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -1.1880 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 -0.0049 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 1.8882 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 0.9226 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 1.8606 -5.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 2.3371 -4.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 -0.1817 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7988 -2.3690 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5845 -3.2783 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3920 -4.6934 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -5.3035 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8151 -5.6424 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6617 -2.8409 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3494 -4.3791 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5157 -4.3408 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7591 -0.7702 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3213 2.0149 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4973 0.3732 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2350 1.7068 4.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2508 2.6025 4.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1778 2.2971 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7808 0.0387 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6337 2.9589 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3713 2.4253 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1999 1.0015 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3643 1.6705 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.9774 -0.5648 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7846 -3.3442 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7381 -4.8200 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5724 -5.1982 1.0984 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 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
31 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 2 0
40 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 2 0
55 57 1 0
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58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
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58 67 1 0
67 68 2 0
67 69 1 0
15 70 1 0
70 71 1 0
70 72 1 0
72 73 2 0
72 74 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
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4 83 1 0
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6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
14 98 1 0
15 99 1 6
18100 1 0
19101 1 1
20102 1 0
20103 1 0
21104 1 0
24105 1 0
25106 1 6
26107 1 0
26108 1 0
27109 1 0
30110 1 0
31111 1 1
32112 1 0
32113 1 0
33114 1 0
33115 1 0
35116 1 0
35117 1 0
39118 1 0
40119 1 1
41120 1 0
41121 1 0
42122 1 0
42123 1 0
43124 1 0
43125 1 0
45126 1 0
47127 1 0
47128 1 0
47129 1 0
51130 1 0
52131 1 6
53132 1 0
53133 1 0
54134 1 0
57135 1 0
58136 1 6
59137 1 0
59138 1 0
60139 1 0
60140 1 0
61141 1 0
61142 1 0
63143 1 0
65144 1 0
65145 1 0
65146 1 0
69147 1 0
70148 1 6
71149 1 0
74150 1 0
M END
PDB for NP0003152 (Aquachelin B)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 19.627 2.684 -1.894 0.00 0.00 C+0 HETATM 2 C UNK 0 18.798 3.092 -0.717 0.00 0.00 C+0 HETATM 3 C UNK 0 18.017 1.966 -0.091 0.00 0.00 C+0 HETATM 4 C UNK 0 17.073 1.376 -1.115 0.00 0.00 C+0 HETATM 5 C UNK 0 16.249 0.252 -0.546 0.00 0.00 C+0 HETATM 6 C UNK 0 15.399 0.689 0.621 0.00 0.00 C+0 HETATM 7 C UNK 0 14.438 1.781 0.277 0.00 0.00 C+0 HETATM 8 C UNK 0 13.437 1.459 -0.776 0.00 0.00 C+0 HETATM 9 C UNK 0 12.527 0.291 -0.437 0.00 0.00 C+0 HETATM 10 C UNK 0 11.795 0.647 0.824 0.00 0.00 C+0 HETATM 11 C UNK 0 10.834 -0.424 1.250 0.00 0.00 C+0 HETATM 12 C UNK 0 9.764 -0.672 0.268 0.00 0.00 C+0 HETATM 13 O UNK 0 9.708 0.001 -0.793 0.00 0.00 O+0 HETATM 14 N UNK 0 8.765 -1.658 0.463 0.00 0.00 N+0 HETATM 15 C UNK 0 7.716 -1.881 -0.508 0.00 0.00 C+0 HETATM 16 C UNK 0 6.495 -1.223 0.036 0.00 0.00 C+0 HETATM 17 O UNK 0 6.610 -0.649 1.167 0.00 0.00 O+0 HETATM 18 N UNK 0 5.239 -1.186 -0.595 0.00 0.00 N+0 HETATM 19 C UNK 0 4.155 -0.482 0.091 0.00 0.00 C+0 HETATM 20 C UNK 0 3.838 0.785 -0.745 0.00 0.00 C+0 HETATM 21 O UNK 0 2.816 1.496 -0.140 0.00 0.00 O+0 HETATM 22 C UNK 0 2.966 -1.374 0.076 0.00 0.00 C+0 HETATM 23 O UNK 0 2.928 -2.490 -0.504 0.00 0.00 O+0 HETATM 24 N UNK 0 1.796 -0.950 0.756 0.00 0.00 N+0 HETATM 25 C UNK 0 0.569 -1.733 0.787 0.00 0.00 C+0 HETATM 26 C UNK 0 0.444 -2.224 2.232 0.00 0.00 C+0 HETATM 27 O UNK 0 1.579 -2.994 2.523 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.540 -0.839 0.446 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.275 0.414 0.328 0.00 0.00 O+0 HETATM 30 N UNK 0 -1.892 -1.240 0.230 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.874 -0.150 -0.103 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.944 -0.144 -1.575 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.754 0.879 -2.263 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.574 0.650 -3.755 0.00 0.00 C+0 HETATM 35 N UNK 0 -3.768 1.712 -4.669 0.00 0.00 N+0 HETATM 36 O UNK 0 -3.258 -0.484 -4.126 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.033 -0.461 0.704 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.756 -0.836 1.918 0.00 0.00 O+0 HETATM 39 N UNK 0 -5.394 -0.435 0.424 0.00 0.00 N+0 HETATM 40 C UNK 0 -6.433 -0.780 1.406 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.027 -2.123 1.030 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.958 -3.194 1.061 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.557 -4.519 0.699 0.00 0.00 C+0 HETATM 44 N UNK 0 -7.151 -4.587 -0.601 0.00 0.00 N+0 HETATM 45 O UNK 0 -6.301 -4.958 -1.619 0.00 0.00 O+0 HETATM 46 C UNK 0 -8.488 -4.318 -0.931 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.535 -3.937 0.033 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.856 -4.403 -2.145 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.469 0.250 1.407 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.379 1.313 0.710 0.00 0.00 O+0 HETATM 51 N UNK 0 -8.632 0.098 2.199 0.00 0.00 N+0 HETATM 52 C UNK 0 -9.716 1.063 2.284 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.111 1.322 3.694 0.00 0.00 C+0 HETATM 54 O UNK 0 -11.131 2.252 3.753 0.00 0.00 O+0 HETATM 55 C UNK 0 -10.841 0.669 1.409 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.706 -0.421 0.748 0.00 0.00 O+0 HETATM 57 N UNK 0 -12.011 1.398 1.260 0.00 0.00 N+0 HETATM 58 C UNK 0 -13.077 0.943 0.368 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.350 2.144 -0.533 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.423 1.898 -1.545 0.00 0.00 C+0 HETATM 61 C UNK 0 -14.625 3.121 -2.396 0.00 0.00 C+0 HETATM 62 N UNK 0 -15.007 4.278 -1.629 0.00 0.00 N+0 HETATM 63 O UNK 0 -16.346 4.477 -1.392 0.00 0.00 O+0 HETATM 64 C UNK 0 -14.123 5.236 -1.091 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.658 5.212 -1.290 0.00 0.00 C+0 HETATM 66 O UNK 0 -14.561 6.208 -0.382 0.00 0.00 O+0 HETATM 67 C UNK 0 -14.232 0.569 1.200 0.00 0.00 C+0 HETATM 68 O UNK 0 -14.168 0.712 2.451 0.00 0.00 O+0 HETATM 69 O UNK 0 -15.415 0.054 0.665 0.00 0.00 O+0 HETATM 70 C UNK 0 7.488 -3.320 -0.835 0.00 0.00 C+0 HETATM 71 O UNK 0 8.687 -3.836 -1.341 0.00 0.00 O+0 HETATM 72 C UNK 0 6.964 -4.105 0.283 0.00 0.00 C+0 HETATM 73 O UNK 0 5.901 -3.758 0.841 0.00 0.00 O+0 HETATM 74 O UNK 0 7.618 -5.234 0.744 0.00 0.00 O+0 HETATM 75 H UNK 0 20.216 3.586 -2.190 0.00 0.00 H+0 HETATM 76 H UNK 0 20.360 1.898 -1.675 0.00 0.00 H+0 HETATM 77 H UNK 0 19.038 2.403 -2.777 0.00 0.00 H+0 HETATM 78 H UNK 0 19.469 3.554 0.040 0.00 0.00 H+0 HETATM 79 H UNK 0 18.074 3.865 -1.052 0.00 0.00 H+0 HETATM 80 H UNK 0 17.498 2.374 0.795 0.00 0.00 H+0 HETATM 81 H UNK 0 18.747 1.214 0.272 0.00 0.00 H+0 HETATM 82 H UNK 0 16.456 2.154 -1.599 0.00 0.00 H+0 HETATM 83 H UNK 0 17.710 0.931 -1.917 0.00 0.00 H+0 HETATM 84 H UNK 0 15.680 -0.208 -1.354 0.00 0.00 H+0 HETATM 85 H UNK 0 16.968 -0.499 -0.160 0.00 0.00 H+0 HETATM 86 H UNK 0 14.823 -0.198 0.958 0.00 0.00 H+0 HETATM 87 H UNK 0 16.013 0.997 1.471 0.00 0.00 H+0 HETATM 88 H UNK 0 13.911 2.094 1.197 0.00 0.00 H+0 HETATM 89 H UNK 0 15.029 2.714 -0.002 0.00 0.00 H+0 HETATM 90 H UNK 0 12.762 2.356 -0.850 0.00 0.00 H+0 HETATM 91 H UNK 0 13.888 1.222 -1.763 0.00 0.00 H+0 HETATM 92 H UNK 0 11.887 0.117 -1.300 0.00 0.00 H+0 HETATM 93 H UNK 0 13.214 -0.566 -0.231 0.00 0.00 H+0 HETATM 94 H UNK 0 11.193 1.583 0.709 0.00 0.00 H+0 HETATM 95 H UNK 0 12.507 0.782 1.682 0.00 0.00 H+0 HETATM 96 H UNK 0 11.404 -1.360 1.457 0.00 0.00 H+0 HETATM 97 H UNK 0 10.336 -0.132 2.218 0.00 0.00 H+0 HETATM 98 H UNK 0 8.802 -2.226 1.332 0.00 0.00 H+0 HETATM 99 H UNK 0 7.924 -1.327 -1.460 0.00 0.00 H+0 HETATM 100 H UNK 0 4.998 -1.614 -1.515 0.00 0.00 H+0 HETATM 101 H UNK 0 4.436 -0.111 1.078 0.00 0.00 H+0 HETATM 102 H UNK 0 4.734 1.420 -0.789 0.00 0.00 H+0 HETATM 103 H UNK 0 3.497 0.441 -1.763 0.00 0.00 H+0 HETATM 104 H UNK 0 3.093 2.377 0.205 0.00 0.00 H+0 HETATM 105 H UNK 0 1.810 -0.036 1.263 0.00 0.00 H+0 HETATM 106 H UNK 0 0.703 -2.614 0.163 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.468 -2.796 2.411 0.00 0.00 H+0 HETATM 108 H UNK 0 0.481 -1.342 2.899 0.00 0.00 H+0 HETATM 109 H UNK 0 1.298 -3.730 3.132 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.171 -2.216 0.300 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.362 0.783 0.277 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.204 -1.188 -1.901 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.879 -0.005 -1.942 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.309 1.888 -2.032 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.818 0.923 -2.125 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.688 1.861 -5.105 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.975 2.337 -4.893 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.764 -0.182 -0.502 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.947 -0.849 2.414 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.362 -2.022 -0.020 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.799 -2.369 1.756 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.585 -3.278 2.105 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.155 -2.891 0.361 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.392 -4.693 1.442 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.779 -5.303 0.854 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.815 -5.642 -2.127 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.662 -2.841 0.087 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.349 -4.379 1.042 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.516 -4.341 -0.362 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.759 -0.770 2.779 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.321 2.015 1.832 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.497 0.373 4.164 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.235 1.707 4.259 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.251 2.603 4.676 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.178 2.297 1.767 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.781 0.039 -0.186 0.00 0.00 H+0 HETATM 137 H UNK 0 -13.634 2.959 0.161 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.371 2.425 -0.998 0.00 0.00 H+0 HETATM 139 H UNK 0 -14.200 1.002 -2.164 0.00 0.00 H+0 HETATM 140 H UNK 0 -15.364 1.671 -0.965 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.682 3.347 -2.974 0.00 0.00 H+0 HETATM 142 H UNK 0 -15.370 2.921 -3.218 0.00 0.00 H+0 HETATM 143 H UNK 0 -16.517 5.376 -1.004 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.278 6.260 -1.424 0.00 0.00 H+0 HETATM 145 H UNK 0 -12.184 4.813 -0.357 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.355 4.612 -2.153 0.00 0.00 H+0 HETATM 147 H UNK 0 -15.977 -0.565 1.226 0.00 0.00 H+0 HETATM 148 H UNK 0 6.785 -3.344 -1.722 0.00 0.00 H+0 HETATM 149 H UNK 0 8.738 -4.820 -1.239 0.00 0.00 H+0 HETATM 150 H UNK 0 8.572 -5.198 1.098 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 98 CONECT 15 14 16 70 99 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 100 CONECT 19 18 20 22 101 CONECT 20 19 21 102 103 CONECT 21 20 104 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 105 CONECT 25 24 26 28 106 CONECT 26 25 27 107 108 CONECT 27 26 109 CONECT 28 25 29 30 CONECT 29 28 CONECT 30 28 31 110 CONECT 31 30 32 37 111 CONECT 32 31 33 112 113 CONECT 33 32 34 114 115 CONECT 34 33 35 36 CONECT 35 34 116 117 CONECT 36 34 CONECT 37 31 38 39 CONECT 38 37 CONECT 39 37 40 118 CONECT 40 39 41 49 119 CONECT 41 40 42 120 121 CONECT 42 41 43 122 123 CONECT 43 42 44 124 125 CONECT 44 43 45 46 CONECT 45 44 126 CONECT 46 44 47 48 CONECT 47 46 127 128 129 CONECT 48 46 CONECT 49 40 50 51 CONECT 50 49 CONECT 51 49 52 130 CONECT 52 51 53 55 131 CONECT 53 52 54 132 133 CONECT 54 53 134 CONECT 55 52 56 57 CONECT 56 55 CONECT 57 55 58 135 CONECT 58 57 59 67 136 CONECT 59 58 60 137 138 CONECT 60 59 61 139 140 CONECT 61 60 62 141 142 CONECT 62 61 63 64 CONECT 63 62 143 CONECT 64 62 65 66 CONECT 65 64 144 145 146 CONECT 66 64 CONECT 67 58 68 69 CONECT 68 67 CONECT 69 67 147 CONECT 70 15 71 72 148 CONECT 71 70 149 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 150 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 14 CONECT 99 15 CONECT 100 18 CONECT 101 19 CONECT 102 20 CONECT 103 20 CONECT 104 21 CONECT 105 24 CONECT 106 25 CONECT 107 26 CONECT 108 26 CONECT 109 27 CONECT 110 30 CONECT 111 31 CONECT 112 32 CONECT 113 32 CONECT 114 33 CONECT 115 33 CONECT 116 35 CONECT 117 35 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 41 CONECT 122 42 CONECT 123 42 CONECT 124 43 CONECT 125 43 CONECT 126 45 CONECT 127 47 CONECT 128 47 CONECT 129 47 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 53 CONECT 134 54 CONECT 135 57 CONECT 136 58 CONECT 137 59 CONECT 138 59 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 61 CONECT 143 63 CONECT 144 65 CONECT 145 65 CONECT 146 65 CONECT 147 69 CONECT 148 70 CONECT 149 71 CONECT 150 74 MASTER 0 0 0 0 0 0 0 0 150 0 298 0 END SMILES for NP0003152 (Aquachelin B)[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H])C(=O)O[H] INCHI for NP0003152 (Aquachelin B)InChI=1S/C44H76N10O20/c1-4-5-6-7-8-9-10-11-12-17-34(61)52-35(36(62)44(71)72)42(68)51-32(24-57)41(67)50-30(22-55)39(65)47-28(18-19-33(45)60)38(64)46-27(15-13-20-53(73)25(2)58)37(63)49-31(23-56)40(66)48-29(43(69)70)16-14-21-54(74)26(3)59/h27-32,35-36,55-57,62,73-74H,4-24H2,1-3H3,(H2,45,60)(H,46,64)(H,47,65)(H,48,66)(H,49,63)(H,50,67)(H,51,68)(H,52,61)(H,69,70)(H,71,72)/t27-,28+,29-,30+,31-,32+,35+,36-/m1/s1 3D Structure for NP0003152 (Aquachelin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2R)-2-[(2R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S,3R)-3-carboxy-2-dodecanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(2R)-2-[(2R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S,3R)-3-carboxy-2-dodecanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H76N10O20/c1-4-5-6-7-8-9-10-11-12-17-34(61)52-35(36(62)44(71)72)42(68)51-32(24-57)41(67)50-30(22-55)39(65)47-28(18-19-33(45)60)38(64)46-27(15-13-20-53(73)25(2)58)37(63)49-31(23-56)40(66)48-29(43(69)70)16-14-21-54(74)26(3)59/h27-32,35-36,55-57,62,73-74H,4-24H2,1-3H3,(H2,45,60)(H,46,64)(H,47,65)(H,48,66)(H,49,63)(H,50,67)(H,51,68)(H,52,61)(H,69,70)(H,71,72) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WOJFGQUZCNCVME-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 | NPA005168 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584536 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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