PRD_000897
Summary
| Name: | MM-401 |
| Formula: | C29 H47 N8 O5 |
| Fomular weight: | 587.734 |
| Component type: | peptide-like |
| Polymer sequences: | ALQ, 0XO, ARG, ABA, PG9 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | amino[(3-{(2S,5R,8S,15R)-5-ethyl-15-methyl-15-[(2-methylpropanoyl)amino]-3,6,9,16-tetraoxo-8-phenyl-1,4,7,10-tetraazacyclohexadecan-2-yl}propyl)amino]methaniminium |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(2S,5S,8R,15R)-5-ethyl-15-methyl-15-(2-methylpropanoylamino)-3,6,9,16-tetrakis(oxidanylidene)-8-phenyl-1,4,7,10-tetrazacyclohexadec-2-yl]propylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)NC(C(=O)NCCCCC(NC(=O)C(C)C)(C(=O)NC1CCCNC(=[NH2+])\N)C)c2ccccc2)CC |
| InChI | InChI | 1.03 | InChI=1S/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/p+1/t20-,21-,22-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | SILRGLDFBXVGOQ-LLIWRNBMSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@](C)(CCCCNC(=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)(CCCCNC(=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)NCCCC[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)NCCCCC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2 |
