PRD_000213
Summary
| Name: | motuporin |
| Formula: | C40 H57 N5 O10 |
| Fomular weight: | 767.908 |
| Component type: | peptide-like |
| Polymer sequences: | ACB, VAL, 1ZN, FGA, MDH |
| Non-polymer components: | |
| BIRD class: | Toxin |
| Represented as: | polymer |
| Families: | FAM_000088 |
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2Z,5R,6S,9S,12S,13S,16R)-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)-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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)C(C)C)C)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1 |
| InChIKey | InChI | 1.03 | GIRIHYQVGVTBIP-NJYUBDSESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@@H](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)C(C)C |
| SMILES | CACTVS | 3.370 | CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](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)C(C)C |
| 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)C(C)C)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)C(C)C)C)C(=O)O |
