PRD_002554
Summary
| Name: | MCR-ALA-7T2-GLY-004-7T2-SER-7T2-0NC inhibitor |
| Formula: | C52 H60 Cl3 N9 O10 S |
| Fomular weight: | 1109.511 |
| Component type: | peptide-like |
| Polymer sequences: | MCR, ALA, 7T2, GLY, 004, 7T2, SER, 7T2, 0NC |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,6R,9S,12S,15S,21R,24S)-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-N,7,13,22,24-pentamethyl-5,8,11,14,17,20,23,26-octaoxo-15-phenyl-1-thia-4,7,10,13,16,19,22,25-octaazacycloheptacosane-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R},6~{S},9~{S},12~{S},15~{S},21~{S},24~{S})-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-~{N},7,13,22,24-pentamethyl-5,8,11,14,17,20,23,26-octakis(oxidanylidene)-15-phenyl-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(cc1)CC1N(C)C(=O)C(C)NC(=O)CSCC(NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CO)NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(NC(=O)CNC1=O)c1ccccc1)C(=O)NC |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)NCC(=O)N[C@H](C(=O)N(C)[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc4ccc(Cl)cc4)C(=O)N1)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH]1CSCC(=O)N[CH](C)C(=O)N(C)[CH](Cc2ccc(Cl)cc2)C(=O)NCC(=O)N[CH](C(=O)N(C)[CH](Cc3ccc(Cl)cc3)C(=O)N[CH](CO)C(=O)N(C)[CH](Cc4ccc(Cl)cc4)C(=O)N1)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1C(=O)N([C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](CSCC(=O)N1)C(=O)NC)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1C(=O)N(C(C(=O)NCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(CSCC(=O)N1)C(=O)NC)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C |
