PRD_000896
Summary
| Name: | MM-402 |
| Formula: | C31 H51 N8 O5 |
| Fomular weight: | 615.787 |
| Component type: | peptide-like |
| Polymer sequences: | ALQ, 0XQ, ARG, ABA, PG9 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | amino[(3-{(2R,5R,8S,17R)-5-ethyl-17-methyl-17-[(2-methylpropanoyl)amino]-3,6,9,18-tetraoxo-8-phenyl-1,4,7,10-tetraazacyclooctadecan-2-yl}propyl)amino]methaniminium |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(2S,5S,8R,17R)-5-ethyl-17-methyl-17-(2-methylpropanoylamino)-3,6,9,18-tetrakis(oxidanylidene)-8-phenyl-1,4,7,10-tetrazacyclooctadec-2-yl]propylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)NC(C(=O)NCCCCCCC(NC(=O)C(C)C)(C(=O)NC1CCCNC(=[NH2+])/N)C)c2ccccc2)CC |
| InChI | InChI | 1.03 | InChI=1S/C31H50N8O5/c1-5-22-26(41)38-24(21-14-9-8-10-15-21)28(43)34-18-12-7-6-11-17-31(4,39-25(40)20(2)3)29(44)37-23(27(42)36-22)16-13-19-35-30(32)33/h8-10,14-15,20,22-24H,5-7,11-13,16-19H2,1-4H3,(H,34,43)(H,36,42)(H,37,44)(H,38,41)(H,39,40)(H4,32,33,35)/p+1/t22-,23?,24+,31-/m1/s1 |
| InChIKey | InChI | 1.03 | OFICXTRETNQZCW-NGCFISIDSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@](C)(CCCCCCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C)C |
| SMILES | CACTVS | 3.370 | CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[C](C)(CCCCCCNC(=O)[CH](NC1=O)c2ccccc2)NC(=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H]1C(=O)N[C@@H](C(=O)NCCCCCC[C@@](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1C(=O)NC(C(=O)NCCCCCCC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2 |
