Showing NP-Card for CC-1014 (NP0022058)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:16:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022058 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CC-1014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CC-1014 is found in Paecilomyces, Metarhizium marquandii and Purpureocillium lilacinum. CC-1014 was first documented in 1982 (PMID: 7142024). Based on a literature review very few articles have been published on N-(1-{[1-({1-[(1-{[1-({1-[(2-{[1-(dimethylamino)propan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-2-hydroxy-3-methylbutyl)-6-hydroxy-2-{[hydroxy({4-methyl-1-[(2E)-4-methylhex-2-enoyl]pyrrolidin-2-yl})methylidene]amino}-4-methyl-8-oxodecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022058 (CC-1014)
Mrv1652307042108033D
197197 0 0 0 0 999 V2000
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M END
3D MOL for NP0022058 (CC-1014)
RDKit 3D
197197 0 0 0 0 0 0 0 0999 V2000
-13.0547 -0.9579 -4.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6527 -0.4341 -3.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6994 1.4705 -2.9773 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.6338 0.4050 -0.8473 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1839 1.6469 -0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6185 1.8149 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2785 0.8051 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0724 3.0999 0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3700 3.3549 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0750 4.6336 2.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3935 5.7755 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5004 4.3978 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4264 3.2846 0.7018 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5887 2.6532 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4004 1.6692 -0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
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-14.5292 3.8672 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0197 4.0071 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.7363 2.9274 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2565 3.8678 2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7195 3.9839 3.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 -0.3666 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1606 0.1622 1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.8870 -1.0338 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4539 -1.9938 1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6691 0.1356 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0122 0.3312 1.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0918 0.2071 2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4353 1.7604 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.2760 0.9676 -1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
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18.9608 2.1375 0.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0676 1.4752 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
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85193 1 0
85194 1 0
86195 1 0
86196 1 0
86197 1 0
M END
3D SDF for NP0022058 (CC-1014)
Mrv1652307042108033D
197197 0 0 0 0 999 V2000
-13.0547 -0.9579 -4.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6527 -0.4341 -3.8895 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9517 -0.1410 -5.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5669 -0.3340 -6.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5719 0.3619 -5.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9816 0.6954 -3.8533 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7736 1.6763 -3.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5642 1.0617 -4.0764 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6994 1.4705 -2.9773 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2799 1.7698 -3.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4942 0.6727 -1.7652 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.6185 1.8149 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2785 0.8051 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0724 3.0999 0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3700 3.3549 1.7893 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0750 4.6336 2.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3935 5.7755 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5004 4.3978 1.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4264 3.2846 0.7018 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5887 2.6532 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4004 1.6692 -0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9779 2.9367 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5292 3.8672 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6289 -3.6103 1.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2780 -4.9069 1.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5504 -5.7895 0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3926 -5.3111 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -6.4935 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 -2.4737 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 -1.3324 0.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -2.4453 0.6768 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 -1.1457 0.3479 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2821 -0.7444 -1.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7866 -1.6309 -2.1369 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2584 -1.8765 -2.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 -0.9623 -3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8870 -1.0338 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4539 -1.9938 1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6691 0.1356 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0122 0.3312 1.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0918 0.2071 2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4353 1.7604 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0080 -0.5576 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6436 -1.6262 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3753 -0.2199 0.4539 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3775 -1.0661 -0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9192 -1.2747 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5673 -2.3918 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6804 -0.3394 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7595 0.8291 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8193 -0.9772 -0.8559 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0589 -0.2874 -0.9905 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6726 0.2080 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9439 0.9015 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2760 0.9676 -1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7280 1.4578 0.9860 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9608 2.1375 0.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0676 1.4752 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8414 3.5538 1.1909 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0229 4.3548 0.9520 N 0 0 2 0 0 0 0 0 0 0 0 0
19.7035 5.6836 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2767 4.5781 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9840 -2.1724 2.4305 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2289 -3.1034 3.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4189 -2.4364 2.9254 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5287 -2.0485 4.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6966 -3.9377 2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3694 -1.5858 -3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7791 -0.1418 -4.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0734 -1.6624 -5.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1326 -1.2168 -3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7717 0.4690 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5030 1.2584 -5.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9395 -0.4166 -5.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0958 -0.2341 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7045 2.5288 -3.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5988 1.9342 -4.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0678 0.2657 -4.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 2.5286 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3595 2.5660 -4.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9269 0.8042 -3.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 1.9937 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7023 1.2193 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -0.3016 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4377 -0.2354 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5506 2.4288 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6837 3.9438 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3074 3.5077 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5141 2.5289 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0478 4.7205 3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2990 5.5646 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7053 5.8547 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5113 6.7358 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0569 4.0104 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8786 5.3218 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7122 2.2424 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9490 4.5920 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2977 5.0224 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4677 1.9550 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8430 3.0423 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5099 2.9386 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9101 2.8729 3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7331 4.6691 3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3308 3.1471 2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9104 4.1028 4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0763 4.9156 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 -1.9607 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5032 -3.4790 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 -3.0160 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -2.3160 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -1.2516 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -1.7018 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 -4.2758 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 -4.8938 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 -5.3022 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 -3.6554 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 -3.3244 2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -5.5352 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -4.7210 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 -6.6738 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 -6.1227 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -5.2028 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 -4.3632 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -7.4844 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 -5.8469 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 -6.6836 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5499 -3.2254 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 -0.4041 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 -0.5917 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7964 0.2554 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 -2.6189 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8630 -0.9772 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5335 -2.6841 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 -2.2722 -3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2501 -1.1664 -4.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 -1.3279 -3.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 0.1143 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1594 0.9223 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4165 -0.8153 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8492 0.9398 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1213 0.4863 3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5580 2.4340 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0413 1.7852 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1199 2.1178 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6876 0.6657 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1985 -0.5231 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8280 -1.3452 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4197 -2.2721 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8557 -2.2691 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6687 -3.0167 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3957 -2.9302 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7562 -1.9735 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8441 -0.9253 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9268 0.6177 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8444 -0.6504 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9839 0.9212 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4144 1.3764 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1203 2.0931 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8917 2.1654 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6450 1.1155 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5065 0.6036 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0243 4.0428 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5150 3.5663 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1669 6.4977 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6091 5.8527 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1160 5.7861 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9349 3.8295 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5991 5.6313 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2865 4.4962 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6916 -1.1830 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2385 -2.7004 4.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1928 -1.9592 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6091 -2.0721 4.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0672 -2.8810 4.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0879 -1.0881 4.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2311 -4.1839 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4175 -4.1676 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7998 -4.5412 3.0029 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
12 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 1 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
51 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 6 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
65 68 1 6 0 0 0
68 69 2 0 0 0 0
68 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
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
33 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
21 16 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 1 0 0 0
7 95 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
9 98 1 1 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
10101 1 0 0 0 0
11102 1 0 0 0 0
11103 1 0 0 0 0
12104 1 6 0 0 0
13105 1 0 0 0 0
16106 1 6 0 0 0
17107 1 0 0 0 0
17108 1 0 0 0 0
18109 1 1 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
26117 1 6 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
32126 1 0 0 0 0
33127 1 1 0 0 0
36128 1 0 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 0 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
42135 1 0 0 0 0
43136 1 1 0 0 0
44137 1 0 0 0 0
44138 1 0 0 0 0
45139 1 1 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
47145 1 0 0 0 0
50146 1 0 0 0 0
51147 1 1 0 0 0
52148 1 0 0 0 0
52149 1 0 0 0 0
53150 1 6 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
54153 1 0 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
55156 1 0 0 0 0
58157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
60160 1 0 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
64164 1 0 0 0 0
66165 1 0 0 0 0
66166 1 0 0 0 0
66167 1 0 0 0 0
67168 1 0 0 0 0
67169 1 0 0 0 0
67170 1 0 0 0 0
70171 1 0 0 0 0
71172 1 0 0 0 0
71173 1 0 0 0 0
72174 1 0 0 0 0
72175 1 0 0 0 0
75176 1 0 0 0 0
76177 1 6 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
78181 1 0 0 0 0
78182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
80185 1 0 0 0 0
81186 1 0 0 0 0
81187 1 0 0 0 0
81188 1 0 0 0 0
82189 1 6 0 0 0
83190 1 0 0 0 0
84191 1 6 0 0 0
85192 1 0 0 0 0
85193 1 0 0 0 0
85194 1 0 0 0 0
86195 1 0 0 0 0
86196 1 0 0 0 0
86197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022058
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39-,40+,41+,43+,44-,45+,46-,47-,50+,51+/m0/s1
> <INCHI_KEY>
FOAIGCPESMNWQP-WCWDXBQESA-N
> <FORMULA>
C62H111N11O13
> <MOLECULAR_WEIGHT>
1218.634
> <EXACT_MASS>
1217.836282678
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
140.67549073382924
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4R,6R)-N-[(1R,2R)-1-[(1-{[(1S)-1-{[(1R)-1-{[1-({1-[(2-{[(2R)-1-(dimethylamino)propan-2-yl]carbamoyl}ethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-2-hydroxy-3-methylbutyl]-6-hydroxy-4-methyl-2-{[(2S,4R)-4-methyl-1-[(2E,4S)-4-methylhex-2-enoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <ALOGPS_LOGP>
3.17
> <JCHEM_LOGP>
2.555510573666665
> <ALOGPS_LOGS>
-5.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.890398957571435
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.488319742784824
> <JCHEM_PKA_STRONGEST_BASIC>
8.724510513377114
> <JCHEM_POLAR_SURFACE_AREA>
342.9799999999999
> <JCHEM_REFRACTIVITY>
329.1958000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6R)-N-[(1R,2R)-1-[(1-{[(1S)-1-{[(1R)-1-{[1-({1-[(2-{[(2R)-1-(dimethylamino)propan-2-yl]carbamoyl}ethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-2-hydroxy-3-methylbutyl]-6-hydroxy-4-methyl-2-{[(2S,4R)-4-methyl-1-[(2E,4S)-4-methylhex-2-enoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022058 (CC-1014)
RDKit 3D
197197 0 0 0 0 0 0 0 0999 V2000
-13.0547 -0.9579 -4.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6527 -0.4341 -3.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9517 -0.1410 -5.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5669 -0.3340 -6.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5719 0.3619 -5.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022058 (CC-1014)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 -13.055 -0.958 -4.143 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.653 -0.434 -3.890 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.952 -0.141 -5.146 0.00 0.00 C+0 HETATM 4 O UNK 0 -11.567 -0.334 -6.206 0.00 0.00 O+0 HETATM 5 C UNK 0 -9.572 0.362 -5.238 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.982 0.695 -3.853 0.00 0.00 C+0 HETATM 7 O UNK 0 -9.774 1.676 -3.303 0.00 0.00 O+0 HETATM 8 C UNK 0 -7.564 1.062 -4.076 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.699 1.470 -2.977 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.280 1.770 -3.547 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.494 0.673 -1.765 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.634 0.405 -0.847 0.00 0.00 C+0 HETATM 13 N UNK 0 -8.184 1.647 -0.326 0.00 0.00 N+0 HETATM 14 C UNK 0 -9.618 1.815 -0.086 0.00 0.00 C+0 HETATM 15 O UNK 0 -10.278 0.805 -0.353 0.00 0.00 O+0 HETATM 16 C UNK 0 -10.072 3.100 0.417 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.370 3.355 1.789 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.075 4.634 2.150 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.393 5.776 1.487 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.500 4.398 1.671 0.00 0.00 C+0 HETATM 21 N UNK 0 -11.426 3.285 0.702 0.00 0.00 N+0 HETATM 22 C UNK 0 -12.589 2.653 0.212 0.00 0.00 C+0 HETATM 23 O UNK 0 -12.400 1.669 -0.601 0.00 0.00 O+0 HETATM 24 C UNK 0 -13.978 2.937 0.483 0.00 0.00 C+0 HETATM 25 C UNK 0 -14.529 3.867 1.209 0.00 0.00 C+0 HETATM 26 C UNK 0 -16.020 4.007 1.379 0.00 0.00 C+0 HETATM 27 C UNK 0 -16.736 2.927 0.643 0.00 0.00 C+0 HETATM 28 C UNK 0 -16.256 3.868 2.881 0.00 0.00 C+0 HETATM 29 C UNK 0 -17.720 3.984 3.225 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.055 -0.367 0.357 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.161 0.162 1.456 0.00 0.00 O+0 HETATM 32 N UNK 0 -6.466 -1.594 0.071 0.00 0.00 N+0 HETATM 33 C UNK 0 -5.849 -2.538 0.995 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.522 -2.817 0.493 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.458 -2.869 -0.817 0.00 0.00 O+0 HETATM 36 N UNK 0 -3.292 -3.036 1.163 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.123 -3.284 0.326 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.029 -2.065 -0.590 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.353 -4.495 -0.497 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.905 -3.342 1.191 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.989 -3.209 2.434 0.00 0.00 O+0 HETATM 42 N UNK 0 0.359 -3.542 0.605 0.00 0.00 N+0 HETATM 43 C UNK 0 1.629 -3.610 1.229 0.00 0.00 C+0 HETATM 44 C UNK 0 2.278 -4.907 1.395 0.00 0.00 C+0 HETATM 45 C UNK 0 2.550 -5.790 0.262 0.00 0.00 C+0 HETATM 46 C UNK 0 3.393 -5.311 -0.859 0.00 0.00 C+0 HETATM 47 C UNK 0 1.324 -6.494 -0.314 0.00 0.00 C+0 HETATM 48 C UNK 0 2.508 -2.474 0.884 0.00 0.00 C+0 HETATM 49 O UNK 0 1.904 -1.332 0.752 0.00 0.00 O+0 HETATM 50 N UNK 0 3.890 -2.445 0.677 0.00 0.00 N+0 HETATM 51 C UNK 0 4.504 -1.146 0.348 0.00 0.00 C+0 HETATM 52 C UNK 0 4.282 -0.744 -1.075 0.00 0.00 C+0 HETATM 53 C UNK 0 4.787 -1.631 -2.137 0.00 0.00 C+0 HETATM 54 C UNK 0 6.258 -1.877 -2.163 0.00 0.00 C+0 HETATM 55 C UNK 0 4.436 -0.962 -3.481 0.00 0.00 C+0 HETATM 56 C UNK 0 5.887 -1.034 0.840 0.00 0.00 C+0 HETATM 57 O UNK 0 6.454 -1.994 1.466 0.00 0.00 O+0 HETATM 58 N UNK 0 6.669 0.136 0.652 0.00 0.00 N+0 HETATM 59 C UNK 0 8.012 0.331 1.094 0.00 0.00 C+0 HETATM 60 C UNK 0 8.092 0.207 2.628 0.00 0.00 C+0 HETATM 61 C UNK 0 8.435 1.760 0.763 0.00 0.00 C+0 HETATM 62 C UNK 0 9.008 -0.558 0.469 0.00 0.00 C+0 HETATM 63 O UNK 0 8.644 -1.626 -0.063 0.00 0.00 O+0 HETATM 64 N UNK 0 10.375 -0.220 0.454 0.00 0.00 N+0 HETATM 65 C UNK 0 11.377 -1.066 -0.157 0.00 0.00 C+0 HETATM 66 C UNK 0 10.919 -1.275 -1.613 0.00 0.00 C+0 HETATM 67 C UNK 0 11.567 -2.392 0.470 0.00 0.00 C+0 HETATM 68 C UNK 0 12.680 -0.339 -0.272 0.00 0.00 C+0 HETATM 69 O UNK 0 12.759 0.829 0.144 0.00 0.00 O+0 HETATM 70 N UNK 0 13.819 -0.977 -0.856 0.00 0.00 N+0 HETATM 71 C UNK 0 15.059 -0.287 -0.991 0.00 0.00 C+0 HETATM 72 C UNK 0 15.673 0.208 0.291 0.00 0.00 C+0 HETATM 73 C UNK 0 16.944 0.902 -0.045 0.00 0.00 C+0 HETATM 74 O UNK 0 17.276 0.968 -1.261 0.00 0.00 O+0 HETATM 75 N UNK 0 17.728 1.458 0.986 0.00 0.00 N+0 HETATM 76 C UNK 0 18.961 2.138 0.691 0.00 0.00 C+0 HETATM 77 C UNK 0 20.068 1.475 1.461 0.00 0.00 C+0 HETATM 78 C UNK 0 18.841 3.554 1.191 0.00 0.00 C+0 HETATM 79 N UNK 0 20.023 4.355 0.952 0.00 0.00 N+0 HETATM 80 C UNK 0 19.703 5.684 1.515 0.00 0.00 C+0 HETATM 81 C UNK 0 20.277 4.578 -0.442 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.984 -2.172 2.430 0.00 0.00 C+0 HETATM 83 O UNK 0 -5.229 -3.103 3.211 0.00 0.00 O+0 HETATM 84 C UNK 0 -7.419 -2.436 2.925 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.529 -2.049 4.382 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.697 -3.938 2.844 0.00 0.00 C+0 HETATM 87 H UNK 0 -13.369 -1.586 -3.275 0.00 0.00 H+0 HETATM 88 H UNK 0 -13.779 -0.142 -4.229 0.00 0.00 H+0 HETATM 89 H UNK 0 -13.073 -1.662 -5.015 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.133 -1.217 -3.286 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.772 0.469 -3.241 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.503 1.258 -5.851 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.940 -0.417 -5.734 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.096 -0.234 -3.228 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.704 2.529 -3.815 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.599 1.934 -4.830 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.068 0.266 -4.734 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.044 2.529 -2.657 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.359 2.566 -4.293 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.927 0.804 -3.979 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.638 1.994 -2.681 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.702 1.219 -1.142 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.964 -0.302 -2.008 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.438 -0.235 -1.165 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.551 2.429 -0.121 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.684 3.944 -0.267 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.307 3.508 1.527 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.514 2.529 2.471 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.048 4.721 3.266 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.299 5.565 1.500 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.705 5.855 0.444 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.511 6.736 2.037 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.057 4.010 2.561 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.879 5.322 1.248 0.00 0.00 H+0 HETATM 115 H UNK 0 -14.712 2.242 0.006 0.00 0.00 H+0 HETATM 116 H UNK 0 -13.949 4.592 1.711 0.00 0.00 H+0 HETATM 117 H UNK 0 -16.298 5.022 1.050 0.00 0.00 H+0 HETATM 118 H UNK 0 -16.468 1.955 1.101 0.00 0.00 H+0 HETATM 119 H UNK 0 -17.843 3.042 0.770 0.00 0.00 H+0 HETATM 120 H UNK 0 -16.510 2.939 -0.441 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.910 2.873 3.216 0.00 0.00 H+0 HETATM 122 H UNK 0 -15.733 4.669 3.433 0.00 0.00 H+0 HETATM 123 H UNK 0 -18.331 3.147 2.821 0.00 0.00 H+0 HETATM 124 H UNK 0 -17.910 4.103 4.306 0.00 0.00 H+0 HETATM 125 H UNK 0 -18.076 4.916 2.703 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.426 -1.961 -0.941 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.503 -3.479 0.833 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.247 -3.016 2.185 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.333 -2.316 -1.620 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.637 -1.252 -0.208 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.972 -1.702 -0.569 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.233 -4.276 -1.602 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.367 -4.894 -0.298 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.624 -5.302 -0.270 0.00 0.00 H+0 HETATM 135 H UNK 0 0.360 -3.655 -0.452 0.00 0.00 H+0 HETATM 136 H UNK 0 1.356 -3.324 2.354 0.00 0.00 H+0 HETATM 137 H UNK 0 1.707 -5.535 2.163 0.00 0.00 H+0 HETATM 138 H UNK 0 3.249 -4.721 1.962 0.00 0.00 H+0 HETATM 139 H UNK 0 3.142 -6.674 0.710 0.00 0.00 H+0 HETATM 140 H UNK 0 3.467 -6.123 -1.652 0.00 0.00 H+0 HETATM 141 H UNK 0 4.442 -5.203 -0.522 0.00 0.00 H+0 HETATM 142 H UNK 0 3.073 -4.363 -1.296 0.00 0.00 H+0 HETATM 143 H UNK 0 1.651 -7.484 -0.699 0.00 0.00 H+0 HETATM 144 H UNK 0 0.918 -5.847 -1.102 0.00 0.00 H+0 HETATM 145 H UNK 0 0.552 -6.684 0.427 0.00 0.00 H+0 HETATM 146 H UNK 0 4.550 -3.225 0.734 0.00 0.00 H+0 HETATM 147 H UNK 0 3.857 -0.404 0.941 0.00 0.00 H+0 HETATM 148 H UNK 0 3.181 -0.592 -1.208 0.00 0.00 H+0 HETATM 149 H UNK 0 4.796 0.255 -1.198 0.00 0.00 H+0 HETATM 150 H UNK 0 4.285 -2.619 -2.191 0.00 0.00 H+0 HETATM 151 H UNK 0 6.863 -0.977 -2.022 0.00 0.00 H+0 HETATM 152 H UNK 0 6.534 -2.684 -1.439 0.00 0.00 H+0 HETATM 153 H UNK 0 6.564 -2.272 -3.178 0.00 0.00 H+0 HETATM 154 H UNK 0 5.250 -1.166 -4.231 0.00 0.00 H+0 HETATM 155 H UNK 0 3.456 -1.328 -3.846 0.00 0.00 H+0 HETATM 156 H UNK 0 4.400 0.114 -3.305 0.00 0.00 H+0 HETATM 157 H UNK 0 6.159 0.922 0.127 0.00 0.00 H+0 HETATM 158 H UNK 0 8.416 -0.815 2.897 0.00 0.00 H+0 HETATM 159 H UNK 0 8.849 0.940 2.968 0.00 0.00 H+0 HETATM 160 H UNK 0 7.121 0.486 3.054 0.00 0.00 H+0 HETATM 161 H UNK 0 7.558 2.434 0.684 0.00 0.00 H+0 HETATM 162 H UNK 0 9.041 1.785 -0.165 0.00 0.00 H+0 HETATM 163 H UNK 0 9.120 2.118 1.572 0.00 0.00 H+0 HETATM 164 H UNK 0 10.688 0.666 0.894 0.00 0.00 H+0 HETATM 165 H UNK 0 10.198 -0.523 -1.930 0.00 0.00 H+0 HETATM 166 H UNK 0 11.828 -1.345 -2.237 0.00 0.00 H+0 HETATM 167 H UNK 0 10.420 -2.272 -1.696 0.00 0.00 H+0 HETATM 168 H UNK 0 11.856 -2.269 1.542 0.00 0.00 H+0 HETATM 169 H UNK 0 10.669 -3.017 0.341 0.00 0.00 H+0 HETATM 170 H UNK 0 12.396 -2.930 -0.050 0.00 0.00 H+0 HETATM 171 H UNK 0 13.756 -1.974 -1.198 0.00 0.00 H+0 HETATM 172 H UNK 0 15.844 -0.925 -1.478 0.00 0.00 H+0 HETATM 173 H UNK 0 14.927 0.618 -1.643 0.00 0.00 H+0 HETATM 174 H UNK 0 15.844 -0.650 0.978 0.00 0.00 H+0 HETATM 175 H UNK 0 14.984 0.921 0.824 0.00 0.00 H+0 HETATM 176 H UNK 0 17.414 1.376 1.965 0.00 0.00 H+0 HETATM 177 H UNK 0 19.120 2.093 -0.407 0.00 0.00 H+0 HETATM 178 H UNK 0 20.892 2.165 1.734 0.00 0.00 H+0 HETATM 179 H UNK 0 19.645 1.115 2.423 0.00 0.00 H+0 HETATM 180 H UNK 0 20.506 0.604 0.934 0.00 0.00 H+0 HETATM 181 H UNK 0 18.024 4.043 0.589 0.00 0.00 H+0 HETATM 182 H UNK 0 18.515 3.566 2.234 0.00 0.00 H+0 HETATM 183 H UNK 0 20.167 6.498 0.915 0.00 0.00 H+0 HETATM 184 H UNK 0 18.609 5.853 1.522 0.00 0.00 H+0 HETATM 185 H UNK 0 20.116 5.786 2.536 0.00 0.00 H+0 HETATM 186 H UNK 0 20.935 3.829 -0.902 0.00 0.00 H+0 HETATM 187 H UNK 0 20.599 5.631 -0.657 0.00 0.00 H+0 HETATM 188 H UNK 0 19.287 4.496 -0.963 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.692 -1.183 2.705 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.239 -2.700 4.109 0.00 0.00 H+0 HETATM 191 H UNK 0 -8.193 -1.959 2.346 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.609 -2.072 4.710 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.067 -2.881 4.981 0.00 0.00 H+0 HETATM 194 H UNK 0 -7.088 -1.088 4.639 0.00 0.00 H+0 HETATM 195 H UNK 0 -8.231 -4.184 1.887 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.418 -4.168 3.650 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.800 -4.541 3.003 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 92 93 CONECT 6 5 7 8 94 CONECT 7 6 95 CONECT 8 6 9 96 97 CONECT 9 8 10 11 98 CONECT 10 9 99 100 101 CONECT 11 9 12 102 103 CONECT 12 11 13 30 104 CONECT 13 12 14 105 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 106 CONECT 17 16 18 107 108 CONECT 18 17 19 20 109 CONECT 19 18 110 111 112 CONECT 20 18 21 113 114 CONECT 21 20 22 16 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 115 CONECT 25 24 26 116 CONECT 26 25 27 28 117 CONECT 27 26 118 119 120 CONECT 28 26 29 121 122 CONECT 29 28 123 124 125 CONECT 30 12 31 32 CONECT 31 30 CONECT 32 30 33 126 CONECT 33 32 34 82 127 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 128 CONECT 37 36 38 39 40 CONECT 38 37 129 130 131 CONECT 39 37 132 133 134 CONECT 40 37 41 42 CONECT 41 40 CONECT 42 40 43 135 CONECT 43 42 44 48 136 CONECT 44 43 45 137 138 CONECT 45 44 46 47 139 CONECT 46 45 140 141 142 CONECT 47 45 143 144 145 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 146 CONECT 51 50 52 56 147 CONECT 52 51 53 148 149 CONECT 53 52 54 55 150 CONECT 54 53 151 152 153 CONECT 55 53 154 155 156 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 157 CONECT 59 58 60 61 62 CONECT 60 59 158 159 160 CONECT 61 59 161 162 163 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 164 CONECT 65 64 66 67 68 CONECT 66 65 165 166 167 CONECT 67 65 168 169 170 CONECT 68 65 69 70 CONECT 69 68 CONECT 70 68 71 171 CONECT 71 70 72 172 173 CONECT 72 71 73 174 175 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 176 CONECT 76 75 77 78 177 CONECT 77 76 178 179 180 CONECT 78 76 79 181 182 CONECT 79 78 80 81 CONECT 80 79 183 184 185 CONECT 81 79 186 187 188 CONECT 82 33 83 84 189 CONECT 83 82 190 CONECT 84 82 85 86 191 CONECT 85 84 192 193 194 CONECT 86 84 195 196 197 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 12 CONECT 105 13 CONECT 106 16 CONECT 107 17 CONECT 108 17 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 19 CONECT 113 20 CONECT 114 20 CONECT 115 24 CONECT 116 25 CONECT 117 26 CONECT 118 27 CONECT 119 27 CONECT 120 27 CONECT 121 28 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 29 CONECT 126 32 CONECT 127 33 CONECT 128 36 CONECT 129 38 CONECT 130 38 CONECT 131 38 CONECT 132 39 CONECT 133 39 CONECT 134 39 CONECT 135 42 CONECT 136 43 CONECT 137 44 CONECT 138 44 CONECT 139 45 CONECT 140 46 CONECT 141 46 CONECT 142 46 CONECT 143 47 CONECT 144 47 CONECT 145 47 CONECT 146 50 CONECT 147 51 CONECT 148 52 CONECT 149 52 CONECT 150 53 CONECT 151 54 CONECT 152 54 CONECT 153 54 CONECT 154 55 CONECT 155 55 CONECT 156 55 CONECT 157 58 CONECT 158 60 CONECT 159 60 CONECT 160 60 CONECT 161 61 CONECT 162 61 CONECT 163 61 CONECT 164 64 CONECT 165 66 CONECT 166 66 CONECT 167 66 CONECT 168 67 CONECT 169 67 CONECT 170 67 CONECT 171 70 CONECT 172 71 CONECT 173 71 CONECT 174 72 CONECT 175 72 CONECT 176 75 CONECT 177 76 CONECT 178 77 CONECT 179 77 CONECT 180 77 CONECT 181 78 CONECT 182 78 CONECT 183 80 CONECT 184 80 CONECT 185 80 CONECT 186 81 CONECT 187 81 CONECT 188 81 CONECT 189 82 CONECT 190 83 CONECT 191 84 CONECT 192 85 CONECT 193 85 CONECT 194 85 CONECT 195 86 CONECT 196 86 CONECT 197 86 MASTER 0 0 0 0 0 0 0 0 197 0 394 0 END SMILES for NP0022058 (CC-1014)[H]O[C@@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022058 (CC-1014)InChI=1S/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39-,40+,41+,43+,44-,45+,46-,47-,50+,51+/m0/s1 3D Structure for NP0022058 (CC-1014) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H111N11O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1218.6340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1217.83628 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4R,6R)-N-[(1R,2R)-1-[(1-{[(1S)-1-{[(1R)-1-{[1-({1-[(2-{[(2R)-1-(dimethylamino)propan-2-yl]carbamoyl}ethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-2-hydroxy-3-methylbutyl]-6-hydroxy-4-methyl-2-{[(2S,4R)-4-methyl-1-[(2E,4S)-4-methylhex-2-enoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4R,6R)-N-[(1R,2R)-1-[(1-{[(1S)-1-{[(1R)-1-{[1-({1-[(2-{[(2R)-1-(dimethylamino)propan-2-yl]carbamoyl}ethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-2-hydroxy-3-methylbutyl]-6-hydroxy-4-methyl-2-{[(2S,4R)-4-methyl-1-[(2E,4S)-4-methylhex-2-enoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)\C=C\C(=O)N1CC(C)CC1C(=O)NC(CC(C)CC(O)CC(=O)CC)C(=O)NC(C(O)C(C)C)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CN(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FOAIGCPESMNWQP-WCWDXBQESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA021403 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4585518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5477807 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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