PRD_000894
Summary
| Name: | MM-102 |
| Formula: | C35 H50 F2 N7 O4 |
| Fomular weight: | 670.813 |
| Component type: | peptide-like |
| Polymer sequences: | ALQ, 0XL, ARG, AC5, 0XN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | amino{[(4R)-5-[(1-{[bis(4-fluorophenyl)methyl]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-[bis(4-fluorophenyl)methylcarbamoyl]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(c1ccc(F)cc1)c2ccc(F)cc2)CCCC3)C(NC(=O)C(NC(=O)C(C)C)(CC)CC)CCCNC(=[NH2+])\N |
| InChI | InChI | 1.03 | InChI=1S/C35H49F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40)/p+1/t27-/m1/s1 |
| InChIKey | InChI | 1.03 | RZKSQRIPRKWVBU-HHHXNRCGSA-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(c2ccc(F)cc2)c3ccc(F)cc3 |
| 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(c2ccc(F)cc2)c3ccc(F)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)(C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NC1(CCCC1)C(=O)NC(c2ccc(cc2)F)c3ccc(cc3)F)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(c2ccc(cc2)F)c3ccc(cc3)F)NC(=O)C(C)C |
