PRD_001124
Summary
| Name: | Cyclomarin A |
| Formula: | C56 H84 N8 O11 |
| Fomular weight: | 1045.313 |
| Component type: | peptide-like |
| Polymer sequences: | WRP, WLU, ALA, WPA, VAL, MLE, WVL |
| Non-polymer components: | |
| BIRD class: | Antiinflammatory |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6R,9S,12S,15S,18R,21S)-3-[(S)-hydroxy{1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-1H-indol-3-yl}methyl]-21-[(2S)-3-hydroxy-2-methylpropyl]-15-[(R)-methoxy(phenyl)methyl]-1,10,18-trimethyl-6-[(2R)-4-methylpent-3-en-2-yl]-9-(2-methylpropyl)-12-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone |
| OpenEye OEToolkits | 1.7.6 | (3S,6S,9S,12S,15S,18S,21S)-15-[(R)-methoxy(phenyl)methyl]-1,10,18-trimethyl-3-[(R)-[1-[(3R)-2-methyl-3-oxidanyl-butan-2-yl]indol-3-yl]-oxidanyl-methyl]-21-[(2R)-2-methyl-3-oxidanyl-propyl]-6-[(2R)-4-methylpent-3-en-2-yl]-9-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(C)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)NC(C(=O)NC1C(O)c3c2ccccc2n(c3)C(C)(C)C(O)C)C(/C=C(/C)C)C)CC(C)C)C(C)C)C(OC)c4ccccc4)C)CC(C)CO |
| InChI | InChI | 1.03 | InChI=1S/C56H84N8O11/c1-30(2)25-34(8)44-52(71)60-45(47(67)39-28-64(56(11,12)36(10)66)40-24-20-19-23-38(39)40)55(74)63(14)42(27-33(7)29-65)50(69)57-35(9)49(68)61-46(48(75-15)37-21-17-16-18-22-37)53(72)58-43(32(5)6)54(73)62(13)41(26-31(3)4)51(70)59-44/h16-25,28,31-36,41-48,65-67H,26-27,29H2,1-15H3,(H,57,69)(H,58,72)(H,59,70)(H,60,71)(H,61,68)/t33-,34-,35?,36-,41+,42+,43+,44+,45+,46+,47+,48-/m1/s1 |
| InChIKey | InChI | 1.03 | MWSOAEPLDKLBNL-JFANDAKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c2cn(c3ccccc23)C(C)(C)[C@@H](C)O)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CO[CH]([CH]1NC(=O)[CH](C)NC(=O)[CH](C[CH](C)CO)N(C)C(=O)[CH](NC(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC1=O)C(C)C)[CH](C)C=C(C)C)[CH](O)c2cn(c3ccccc23)C(C)(C)[CH](C)O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C[C@@H](C)CO)C)[C@@H](c2cn(c3c2cccc3)C(C)(C)[C@@H](C)O)O)[C@H](C)C=C(C)C)CC(C)C)C)C(C)C)[C@@H](c4ccccc4)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC(C)CO)C)C(c2cn(c3c2cccc3)C(C)(C)C(C)O)O)C(C)C=C(C)C)CC(C)C)C)C(C)C)C(c4ccccc4)OC |
