Showing NP-Card for Paenilarvin C (NP0013120)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:34:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013120 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Paenilarvin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Paenilarvin C is found in Paenibacillus larvae. Based on a literature review very few articles have been published on Paenilarvin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013120 (Paenilarvin C)
Mrv1652307042106553D
154156 0 0 0 0 999 V2000
10.8605 3.2150 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2323 1.8104 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0743 1.7548 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9508 1.0124 -0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2623 -0.4088 -0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9984 -1.1972 -0.3578 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1612 -0.5938 0.7195 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8864 -1.3814 0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0005 -1.4774 -0.2385 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5135 -0.1533 -0.7691 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7135 0.6060 0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5107 -0.1784 0.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5350 -0.5219 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3519 -1.3236 0.2251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5785 -2.7756 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 -3.1366 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -3.7681 1.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 -4.1655 1.8879 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9740 -4.4025 3.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0186 -4.8255 4.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 -6.1906 4.6543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7028 -3.9870 4.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -3.0783 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -2.2781 2.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7505 -3.6460 0.6791 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4924 -5.1122 0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7643 -5.7830 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2092 -3.2123 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7880 -2.0069 -0.9080 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1567 -3.3621 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9304 -3.7095 -2.8174 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6822 -4.2080 -0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0932 -1.1141 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -1.3100 1.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7686 0.1891 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 1.1278 -0.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0151 2.2726 0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8411 1.8505 1.6375 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1046 1.2156 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9228 0.4891 2.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5704 1.2515 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9219 1.5526 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 0.5957 -2.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 2.8108 -2.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 3.6621 -3.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2904 4.8879 -2.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0286 5.0366 -1.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4403 3.6283 -1.4517 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1439 3.5441 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 2.5307 -2.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 4.4909 -2.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 5.0580 -0.9726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7226 6.5868 -0.9665 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1124 7.2226 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 8.6206 0.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 6.5520 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 4.9170 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 5.5902 -1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 4.1931 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 2.7832 0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4955 2.3866 0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2706 3.1357 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 3.9666 2.6328 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 3.0273 2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 1.9550 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 2.6179 -1.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 0.5931 -1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8425 3.5062 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6089 3.9558 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8079 1.3349 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6277 0.8049 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8445 2.5689 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4746 1.8952 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4296 1.5160 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9433 -0.8818 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7760 -0.4019 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2861 -2.2485 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4531 -1.1617 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6936 -0.5658 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8143 0.4186 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1540 -2.4255 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 -0.9353 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6008 -1.9523 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 -2.1614 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 -0.3928 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.4415 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 1.6286 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 0.6940 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 -1.1086 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 0.3559 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 -1.2834 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 -1.0528 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -0.9966 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -4.2983 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -5.1315 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -3.5347 3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -5.2300 3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -6.6604 4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 -6.6453 5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 -1.8421 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 -3.5341 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 -5.4881 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -5.3780 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 -5.9872 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5610 -7.1158 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3953 -8.7245 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 -6.8914 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8044 -3.0938 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 -1.4023 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2551 -3.0524 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4566 -4.5841 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 0.5915 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5675 0.6286 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 2.8257 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6520 3.0020 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0309 2.7570 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2620 1.0952 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9725 0.5084 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4763 -0.0768 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9131 3.9344 -3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5973 3.2539 -3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4529 5.7658 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 4.6064 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 5.6085 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 5.5156 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 3.2976 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 4.8376 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 4.7195 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 6.9617 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 6.8223 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0571 9.3246 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 8.9577 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5482 4.7650 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5778 2.5621 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 2.4265 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5719 1.3020 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 3.7909 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 4.8470 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 0.2821 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
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49 51 2 0 0 0 0
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52 53 2 0 0 0 0
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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
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
70 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 13 1 0 0 0 0
34 28 1 0 0 0 0
58 54 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 6 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
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14104 1 0 0 0 0
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17106 1 0 0 0 0
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M END
3D MOL for NP0013120 (Paenilarvin C)
RDKit 3D
154156 0 0 0 0 0 0 0 0999 V2000
10.8605 3.2150 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2323 1.8104 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0743 1.7548 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9508 1.0124 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2623 -0.4088 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9984 -1.1972 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1612 -0.5938 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -1.3814 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0005 -1.4774 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 -0.1533 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 0.6060 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 -0.1784 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 -0.5219 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3519 -1.3236 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 -2.7756 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 -3.1366 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -3.7681 1.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 -4.1655 1.8879 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9740 -4.4025 3.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -4.8255 4.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 -6.1906 4.6543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7028 -3.9870 4.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -3.0783 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -2.2781 2.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 -2.8257 1.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 -3.6460 0.6791 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4924 -5.1122 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7643 -5.7830 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 -6.1890 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0932 -1.1141 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -1.3100 1.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7686 0.1891 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 1.1278 -0.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0151 2.2726 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1046 1.2156 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9228 0.4891 2.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4929 5.0580 -0.9726 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5515 5.5902 -1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8037 2.7832 0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4955 2.3866 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 3.1357 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 3.9666 2.6328 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 3.0273 2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 1.9550 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 2.6179 -1.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.8079 1.3349 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6277 0.8049 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8445 2.5689 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4746 1.8952 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4296 1.5160 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9433 -0.8818 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3964 -0.9353 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1391 -2.1614 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 -0.3928 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.4415 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 1.6286 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 0.6940 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 -1.1086 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 0.3559 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 -1.2834 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5734 -6.6453 5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4511 -5.9872 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3953 -8.7245 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2818 3.7909 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 4.8470 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 0.2821 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
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33 34 2 0
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35 37 1 0
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40 42 2 0
38 43 1 0
43 44 2 0
43 45 1 0
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52 54 1 0
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55 56 1 0
56 57 1 0
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34 28 1 0
58 54 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 6
3 82 1 0
3 83 1 0
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6 89 1 0
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11100 1 0
12101 1 0
12102 1 0
13103 1 6
14104 1 0
14105 1 0
17106 1 0
18107 1 6
19108 1 0
19109 1 0
21110 1 0
21111 1 0
25112 1 0
26113 1 1
27114 1 0
27115 1 0
29116 1 0
30117 1 0
32118 1 0
33119 1 0
34120 1 0
37121 1 0
38122 1 1
39123 1 0
39124 1 0
41125 1 0
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45127 1 0
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47129 1 0
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50133 1 0
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65146 1 0
65147 1 0
69148 1 0
70149 1 1
71150 1 0
71151 1 0
73152 1 0
73153 1 0
77154 1 0
M END
3D SDF for NP0013120 (Paenilarvin C)
Mrv1652307042106553D
154156 0 0 0 0 999 V2000
10.8605 3.2150 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2323 1.8104 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0743 1.7548 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9508 1.0124 -0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2623 -0.4088 -0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9984 -1.1972 -0.3578 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1612 -0.5938 0.7195 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8864 -1.3814 0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0005 -1.4774 -0.2385 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5135 -0.1533 -0.7691 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7135 0.6060 0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5107 -0.1784 0.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5350 -0.5219 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3519 -1.3236 0.2251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5785 -2.7756 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 -3.1366 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -3.7681 1.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 -4.1655 1.8879 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9740 -4.4025 3.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0186 -4.8255 4.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 -6.1906 4.6543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7028 -3.9870 4.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -3.0783 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -2.2781 2.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 -2.8257 1.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4924 -5.1122 0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7643 -5.7830 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 -6.1890 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2693 -6.6797 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0932 -1.1141 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -1.3100 1.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7686 0.1891 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 1.1278 -0.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0151 2.2726 0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8411 1.8505 1.6375 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1046 1.2156 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9228 0.4891 2.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5704 1.2515 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9219 1.5526 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 0.5957 -2.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 2.8108 -2.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 3.6621 -3.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2904 4.8879 -2.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.4403 3.6283 -1.4517 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1439 3.5441 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 2.5307 -2.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 4.4909 -2.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 5.0580 -0.9726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7226 6.5868 -0.9665 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1124 7.2226 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 8.6206 0.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 6.5520 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 4.9170 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 5.5902 -1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 4.1931 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 2.7832 0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4955 2.3866 0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2706 3.1357 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 3.9666 2.6328 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 3.0273 2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 1.9550 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 2.6179 -1.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 0.5931 -1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8425 3.5062 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8532 3.3357 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6089 3.9558 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8079 1.3349 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6277 0.8049 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8445 2.5689 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4746 1.8952 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4296 1.5160 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3451 1.0945 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9433 -0.8818 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7760 -0.4019 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2861 -2.2485 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4531 -1.1617 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6936 -0.5658 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8143 0.4186 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1540 -2.4255 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 -0.9353 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6008 -1.9523 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 -2.1614 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 -0.3928 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.4415 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 1.6286 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 0.6940 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 -1.1086 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 0.3559 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 -1.2834 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 -1.0528 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -0.9966 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -4.2983 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -5.1315 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -3.5347 3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -5.2300 3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -6.6604 4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 -6.6453 5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0571 9.3246 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5482 4.7650 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5719 1.3020 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 3.7909 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 4.8470 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 0.2821 -2.0294 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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12 13 1 0 0 0 0
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14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
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19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
26 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
38 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
46 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 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
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
70 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 13 1 0 0 0 0
34 28 1 0 0 0 0
58 54 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 6 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
13103 1 6 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
17106 1 0 0 0 0
18107 1 6 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
25112 1 0 0 0 0
26113 1 1 0 0 0
27114 1 0 0 0 0
27115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 0 0 0 0
34120 1 0 0 0 0
37121 1 0 0 0 0
38122 1 1 0 0 0
39123 1 0 0 0 0
39124 1 0 0 0 0
41125 1 0 0 0 0
41126 1 0 0 0 0
45127 1 0 0 0 0
46128 1 6 0 0 0
47129 1 0 0 0 0
47130 1 0 0 0 0
48131 1 0 0 0 0
48132 1 0 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
58141 1 1 0 0 0
61142 1 0 0 0 0
62143 1 1 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
69148 1 0 0 0 0
70149 1 1 0 0 0
71150 1 0 0 0 0
71151 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
77154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013120
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1
> <INCHI_KEY>
BAZZDDBHNIGLGB-AWNDOMLDSA-N
> <FORMULA>
C50H77N13O14
> <MOLECULAR_WEIGHT>
1084.243
> <EXACT_MASS>
1083.571294211
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
112.16888366115707
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,13,19-tetrakis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <ALOGPS_LOGP>
-0.18
> <JCHEM_LOGP>
-4.726353773333334
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.382105696650495
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497074767705936
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675923
> <JCHEM_POLAR_SURFACE_AREA>
459.6899999999999
> <JCHEM_REFRACTIVITY>
271.8171000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,13,19-tetrakis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013120 (Paenilarvin C)
RDKit 3D
154156 0 0 0 0 0 0 0 0999 V2000
10.8605 3.2150 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2323 1.8104 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0743 1.7548 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9508 1.0124 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2623 -0.4088 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9984 -1.1972 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1612 -0.5938 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -1.3814 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0005 -1.4774 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 -0.1533 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 0.6060 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 -0.1784 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 -0.5219 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3519 -1.3236 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 -2.7756 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 -3.1366 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -3.7681 1.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 -4.1655 1.8879 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9740 -4.4025 3.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -4.8255 4.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4336 -2.2781 2.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7686 0.1891 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 1.1278 -0.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0151 2.2726 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1046 1.2156 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5117 6.5520 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 4.9170 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 5.5902 -1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8037 2.7832 0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4955 2.3866 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 3.1357 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 3.9666 2.6328 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 3.0273 2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 1.9550 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 2.6179 -1.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 0.5931 -1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
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11.4746 1.8952 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8143 0.4186 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3964 -0.9353 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6008 -1.9523 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 -2.1614 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 -0.3928 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.4415 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 1.6286 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 0.6940 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 -1.1086 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 0.3559 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 -1.2834 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 -1.0528 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -0.9966 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -4.2983 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -5.1315 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -3.5347 3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -5.2300 3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5734 -6.6453 5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5482 4.7650 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5719 1.3020 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 3.7909 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 4.8470 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 0.2821 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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63144 1 0
63145 1 0
65146 1 0
65147 1 0
69148 1 0
70149 1 1
71150 1 0
71151 1 0
73152 1 0
73153 1 0
77154 1 0
M END
PDB for NP0013120 (Paenilarvin 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 10.861 3.215 -1.550 0.00 0.00 C+0 HETATM 2 C UNK 0 11.232 1.810 -1.166 0.00 0.00 C+0 HETATM 3 C UNK 0 12.074 1.755 0.083 0.00 0.00 C+0 HETATM 4 C UNK 0 9.951 1.012 -0.948 0.00 0.00 C+0 HETATM 5 C UNK 0 10.262 -0.409 -0.557 0.00 0.00 C+0 HETATM 6 C UNK 0 8.998 -1.197 -0.358 0.00 0.00 C+0 HETATM 7 C UNK 0 8.161 -0.594 0.720 0.00 0.00 C+0 HETATM 8 C UNK 0 6.886 -1.381 0.958 0.00 0.00 C+0 HETATM 9 C UNK 0 6.000 -1.477 -0.239 0.00 0.00 C+0 HETATM 10 C UNK 0 5.513 -0.153 -0.769 0.00 0.00 C+0 HETATM 11 C UNK 0 4.713 0.606 0.271 0.00 0.00 C+0 HETATM 12 C UNK 0 3.511 -0.178 0.728 0.00 0.00 C+0 HETATM 13 C UNK 0 2.535 -0.522 -0.349 0.00 0.00 C+0 HETATM 14 C UNK 0 1.352 -1.324 0.225 0.00 0.00 C+0 HETATM 15 C UNK 0 1.579 -2.776 0.076 0.00 0.00 C+0 HETATM 16 O UNK 0 1.827 -3.137 -1.134 0.00 0.00 O+0 HETATM 17 N UNK 0 1.559 -3.768 1.054 0.00 0.00 N+0 HETATM 18 C UNK 0 0.410 -4.165 1.888 0.00 0.00 C+0 HETATM 19 C UNK 0 0.974 -4.402 3.272 0.00 0.00 C+0 HETATM 20 C UNK 0 0.019 -4.825 4.281 0.00 0.00 C+0 HETATM 21 N UNK 0 -0.154 -6.191 4.654 0.00 0.00 N+0 HETATM 22 O UNK 0 -0.703 -3.987 4.873 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.592 -3.078 1.950 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.434 -2.278 2.949 0.00 0.00 O+0 HETATM 25 N UNK 0 -1.656 -2.826 1.077 0.00 0.00 N+0 HETATM 26 C UNK 0 -2.751 -3.646 0.679 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.492 -5.112 0.573 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.764 -5.783 0.155 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.695 -6.189 1.121 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.868 -6.817 0.781 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.169 -7.070 -0.538 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.372 -7.715 -0.891 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.269 -6.680 -1.504 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.104 -6.055 -1.147 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.209 -3.212 -0.688 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.298 -3.315 -1.583 0.00 0.00 O+0 HETATM 37 N UNK 0 -4.471 -2.739 -1.018 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.497 -2.248 -0.125 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.788 -2.007 -0.908 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.157 -3.362 -1.461 0.00 0.00 C+0 HETATM 41 N UNK 0 -6.930 -3.709 -2.817 0.00 0.00 N+0 HETATM 42 O UNK 0 -7.682 -4.208 -0.688 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.093 -1.114 0.720 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.017 -1.310 1.998 0.00 0.00 O+0 HETATM 45 N UNK 0 -4.769 0.189 0.316 0.00 0.00 N+0 HETATM 46 C UNK 0 -5.581 1.128 -0.433 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.015 2.273 0.453 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.841 1.851 1.638 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.105 1.216 1.217 0.00 0.00 C+0 HETATM 50 N UNK 0 -8.923 0.489 2.150 0.00 0.00 N+0 HETATM 51 O UNK 0 -8.570 1.252 0.042 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.922 1.553 -1.688 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.752 0.596 -2.545 0.00 0.00 O+0 HETATM 54 N UNK 0 -4.461 2.811 -2.086 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.843 3.662 -3.236 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.290 4.888 -2.429 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.029 5.037 -1.562 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.440 3.628 -1.452 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.144 3.544 -2.218 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.022 2.531 -2.970 0.00 0.00 O+0 HETATM 61 N UNK 0 -1.107 4.491 -2.145 0.00 0.00 N+0 HETATM 62 C UNK 0 -0.493 5.058 -0.973 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.723 6.587 -0.967 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.112 7.223 0.196 0.00 0.00 C+0 HETATM 65 N UNK 0 -0.222 8.621 0.380 0.00 0.00 N+0 HETATM 66 O UNK 0 0.512 6.552 1.040 0.00 0.00 O+0 HETATM 67 C UNK 0 0.986 4.917 -0.958 0.00 0.00 C+0 HETATM 68 O UNK 0 1.552 5.590 -1.902 0.00 0.00 O+0 HETATM 69 N UNK 0 1.797 4.193 -0.103 0.00 0.00 N+0 HETATM 70 C UNK 0 1.804 2.783 0.196 0.00 0.00 C+0 HETATM 71 C UNK 0 0.496 2.387 0.798 0.00 0.00 C+0 HETATM 72 C UNK 0 0.271 3.136 2.054 0.00 0.00 C+0 HETATM 73 N UNK 0 1.252 3.967 2.633 0.00 0.00 N+0 HETATM 74 O UNK 0 -0.838 3.027 2.632 0.00 0.00 O+0 HETATM 75 C UNK 0 2.222 1.955 -0.960 0.00 0.00 C+0 HETATM 76 O UNK 0 2.783 2.618 -1.912 0.00 0.00 O+0 HETATM 77 N UNK 0 2.086 0.593 -1.137 0.00 0.00 N+0 HETATM 78 H UNK 0 9.842 3.506 -1.185 0.00 0.00 H+0 HETATM 79 H UNK 0 10.853 3.336 -2.667 0.00 0.00 H+0 HETATM 80 H UNK 0 11.609 3.956 -1.176 0.00 0.00 H+0 HETATM 81 H UNK 0 11.808 1.335 -1.996 0.00 0.00 H+0 HETATM 82 H UNK 0 12.628 0.805 0.166 0.00 0.00 H+0 HETATM 83 H UNK 0 12.845 2.569 0.095 0.00 0.00 H+0 HETATM 84 H UNK 0 11.475 1.895 1.012 0.00 0.00 H+0 HETATM 85 H UNK 0 9.430 1.516 -0.083 0.00 0.00 H+0 HETATM 86 H UNK 0 9.345 1.095 -1.849 0.00 0.00 H+0 HETATM 87 H UNK 0 10.943 -0.882 -1.297 0.00 0.00 H+0 HETATM 88 H UNK 0 10.776 -0.402 0.448 0.00 0.00 H+0 HETATM 89 H UNK 0 9.286 -2.248 -0.109 0.00 0.00 H+0 HETATM 90 H UNK 0 8.453 -1.162 -1.335 0.00 0.00 H+0 HETATM 91 H UNK 0 8.694 -0.566 1.679 0.00 0.00 H+0 HETATM 92 H UNK 0 7.814 0.419 0.395 0.00 0.00 H+0 HETATM 93 H UNK 0 7.154 -2.426 1.253 0.00 0.00 H+0 HETATM 94 H UNK 0 6.396 -0.935 1.849 0.00 0.00 H+0 HETATM 95 H UNK 0 6.601 -1.952 -1.056 0.00 0.00 H+0 HETATM 96 H UNK 0 5.139 -2.161 -0.088 0.00 0.00 H+0 HETATM 97 H UNK 0 4.883 -0.393 -1.657 0.00 0.00 H+0 HETATM 98 H UNK 0 6.362 0.442 -1.117 0.00 0.00 H+0 HETATM 99 H UNK 0 4.512 1.629 -0.038 0.00 0.00 H+0 HETATM 100 H UNK 0 5.378 0.694 1.178 0.00 0.00 H+0 HETATM 101 H UNK 0 3.940 -1.109 1.188 0.00 0.00 H+0 HETATM 102 H UNK 0 3.060 0.356 1.593 0.00 0.00 H+0 HETATM 103 H UNK 0 3.073 -1.283 -1.000 0.00 0.00 H+0 HETATM 104 H UNK 0 0.411 -1.053 -0.294 0.00 0.00 H+0 HETATM 105 H UNK 0 1.268 -0.997 1.260 0.00 0.00 H+0 HETATM 106 H UNK 0 2.477 -4.298 1.203 0.00 0.00 H+0 HETATM 107 H UNK 0 0.009 -5.131 1.514 0.00 0.00 H+0 HETATM 108 H UNK 0 1.568 -3.535 3.630 0.00 0.00 H+0 HETATM 109 H UNK 0 1.737 -5.230 3.157 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.026 -6.660 4.333 0.00 0.00 H+0 HETATM 111 H UNK 0 0.573 -6.645 5.212 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.644 -1.842 0.644 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.651 -3.534 1.323 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.320 -5.488 1.618 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.679 -5.378 -0.127 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.451 -5.987 2.157 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.561 -7.116 1.540 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.395 -8.725 -0.955 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.532 -6.891 -2.540 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.422 -5.767 -1.934 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.710 -2.735 -2.055 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.804 -3.094 0.577 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.596 -1.402 -1.820 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.544 -1.580 -0.262 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.255 -3.052 -3.582 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.457 -4.584 -3.130 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.809 0.592 0.571 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.567 0.629 -0.719 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.131 2.826 0.881 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.652 3.002 -0.121 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.031 2.757 2.264 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.262 1.095 2.206 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.973 0.508 2.113 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.476 -0.077 2.890 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.913 3.934 -3.775 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.597 3.254 -3.881 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.453 5.766 -3.059 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.172 4.606 -1.823 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.336 5.609 -2.249 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.213 5.516 -0.609 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.305 3.298 -0.424 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.713 4.838 -3.072 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.947 4.720 -0.033 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.342 6.962 -1.939 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.815 6.822 -0.948 0.00 0.00 H+0 HETATM 146 H UNK 0 0.057 9.325 -0.316 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.614 8.958 1.286 0.00 0.00 H+0 HETATM 148 H UNK 0 2.548 4.765 0.418 0.00 0.00 H+0 HETATM 149 H UNK 0 2.578 2.562 0.994 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.369 2.426 0.108 0.00 0.00 H+0 HETATM 151 H UNK 0 0.572 1.302 1.125 0.00 0.00 H+0 HETATM 152 H UNK 0 2.282 3.791 2.583 0.00 0.00 H+0 HETATM 153 H UNK 0 1.001 4.847 3.172 0.00 0.00 H+0 HETATM 154 H UNK 0 1.549 0.282 -2.029 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 4 81 CONECT 3 2 82 83 84 CONECT 4 2 5 85 86 CONECT 5 4 6 87 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 92 CONECT 8 7 9 93 94 CONECT 9 8 10 95 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 13 101 102 CONECT 13 12 14 77 103 CONECT 14 13 15 104 105 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 106 CONECT 18 17 19 23 107 CONECT 19 18 20 108 109 CONECT 20 19 21 22 CONECT 21 20 110 111 CONECT 22 20 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 112 CONECT 26 25 27 35 113 CONECT 27 26 28 114 115 CONECT 28 27 29 34 CONECT 29 28 30 116 CONECT 30 29 31 117 CONECT 31 30 32 33 CONECT 32 31 118 CONECT 33 31 34 119 CONECT 34 33 28 120 CONECT 35 26 36 37 CONECT 36 35 CONECT 37 35 38 121 CONECT 38 37 39 43 122 CONECT 39 38 40 123 124 CONECT 40 39 41 42 CONECT 41 40 125 126 CONECT 42 40 CONECT 43 38 44 45 CONECT 44 43 CONECT 45 43 46 127 CONECT 46 45 47 52 128 CONECT 47 46 48 129 130 CONECT 48 47 49 131 132 CONECT 49 48 50 51 CONECT 50 49 133 134 CONECT 51 49 CONECT 52 46 53 54 CONECT 53 52 CONECT 54 52 55 58 CONECT 55 54 56 135 136 CONECT 56 55 57 137 138 CONECT 57 56 58 139 140 CONECT 58 57 59 54 141 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 142 CONECT 62 61 63 67 143 CONECT 63 62 64 144 145 CONECT 64 63 65 66 CONECT 65 64 146 147 CONECT 66 64 CONECT 67 62 68 69 CONECT 68 67 CONECT 69 67 70 148 CONECT 70 69 71 75 149 CONECT 71 70 72 150 151 CONECT 72 71 73 74 CONECT 73 72 152 153 CONECT 74 72 CONECT 75 70 76 77 CONECT 76 75 CONECT 77 75 13 154 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 3 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 13 CONECT 104 14 CONECT 105 14 CONECT 106 17 CONECT 107 18 CONECT 108 19 CONECT 109 19 CONECT 110 21 CONECT 111 21 CONECT 112 25 CONECT 113 26 CONECT 114 27 CONECT 115 27 CONECT 116 29 CONECT 117 30 CONECT 118 32 CONECT 119 33 CONECT 120 34 CONECT 121 37 CONECT 122 38 CONECT 123 39 CONECT 124 39 CONECT 125 41 CONECT 126 41 CONECT 127 45 CONECT 128 46 CONECT 129 47 CONECT 130 47 CONECT 131 48 CONECT 132 48 CONECT 133 50 CONECT 134 50 CONECT 135 55 CONECT 136 55 CONECT 137 56 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 58 CONECT 142 61 CONECT 143 62 CONECT 144 63 CONECT 145 63 CONECT 146 65 CONECT 147 65 CONECT 148 69 CONECT 149 70 CONECT 150 71 CONECT 151 71 CONECT 152 73 CONECT 153 73 CONECT 154 77 MASTER 0 0 0 0 0 0 0 0 154 0 312 0 END SMILES for NP0013120 (Paenilarvin C)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0013120 (Paenilarvin C)InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1 3D Structure for NP0013120 (Paenilarvin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H77N13O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1084.2430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1083.57129 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,13,19-tetrakis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,13,19-tetrakis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCC[C@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BAZZDDBHNIGLGB-AWNDOMLDSA-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 | NPA020283 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442841 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588781 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
