PRD_000214
概要
| 名称: | NODULARIN-R |
| 組成式: | C41 H61 N8 O10 |
| 化学式量: | 825.971 |
| 分子種別: | peptide-like |
| ポリマー配列: | ACB, ARG, 1ZN, FGA, MDH |
| 非ポリマー要素: | |
| BIRDクラス: | Toxin |
| PDB中の表現: | polymer |
| Families: | FAM_000088 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | amino[(3-{(2Z,5S,6S,9R,12S,13R,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecan-9-yl}propyl)amino]methaniminium |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(2Z,5R,6S,9S,12S,13S,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentakis(oxidanylidene)-1,4,8,11,15-pentazacyclononadec-9-yl]propylamino]methylidene]azanium |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)C2NC(=O)/C(=C/C)N(C(=O)CCC(NC(=O)C(C(\C=C\C(=C/C(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)CCCNC(=[NH2+])/N)C)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p+1/b17-16-,23-21?,31-8-/t24-,25+,26-,28-,29+,30+,32-,34?/m0/s1 |
| InChIKey | InChI | 1.03 | IXBQSRWSVIBXNC-KQQPBWNMSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](C)[C@@H](NC(=O)C(=C/C)/N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](C)[CH](NC(=O)C(=CC)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C=C\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C)CCCNC(=[NH2+])N)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(Cc2ccccc2)OC)C)CCCNC(=[NH2+])N)C)C(=O)O |
