PRD_000895
Summary
| Name: | MM-101 |
| Formula: | C35 H52 N7 O4 |
| Fomular weight: | 634.832 |
| Component type: | peptide-like |
| Polymer sequences: | ALQ, 0XL, ARG, AC5, 0XM |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | amino{[(4R)-5-({1-[(diphenylmethyl)carbamoyl]cyclopentyl}amino)-4-({2-ethyl-2-[(2-methylpropanoyl)amino]butanoyl}amino)-5-oxopentyl]amino}methaniminium |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-5-[[1-[(diphenylmethyl)carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3(C(=O)NC(c1ccccc1)c2ccccc2)CCCC3)C(NC(=O)C(NC(=O)C(C)C)(CC)CC)CCCNC(=[NH2+])/N |
| InChI | InChI | 1.03 | InChI=1S/C35H51N7O4/c1-5-34(6-2,41-29(43)24(3)4)31(45)39-27(20-15-23-38-33(36)37)30(44)42-35(21-13-14-22-35)32(46)40-28(25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,24,27-28H,5-6,13-15,20-23H2,1-4H3,(H,39,45)(H,40,46)(H,41,43)(H,42,44)(H4,36,37,38)/p+1 |
| InChIKey | InChI | 1.03 | BCIPILGGOSCOMC-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC1(CCCC1)C(=O)NC(c2ccccc2)c3ccccc3 |
| SMILES | CACTVS | 3.370 | CCC(CC)(NC(=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NC1(CCCC1)C(=O)NC(c2ccccc2)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)(C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NC1(CCCC1)C(=O)NC(c2ccccc2)c3ccccc3)NC(=O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC1(CCCC1)C(=O)NC(c2ccccc2)c3ccccc3)NC(=O)C(C)C |
