PRD_002562
Summary
| Name: | MCR-ALA-7T2-GLY-004-7T2-SER-7T2-ALA-GLY-NH2 inhibitor |
| Formula: | C53 H61 Cl3 N10 O11 S |
| Fomular weight: | 1152.536 |
| Component type: | peptide-like |
| Polymer sequences: | MCR, ALA, 7T2, GLY, 004, 7T2, SER, 7T2, ALA, GLY, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,6S,9S,12S,15S,21R,24S)-N-(2-amino-2-oxoethyl)-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,22,24-tetramethyl-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})-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,22,24-tetramethyl-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 | NC(=O)CNC(=O)C1NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CO)NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(NC(=O)CNC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(C)NC(=O)CSC1)c1ccccc1 |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(Cl)cc3)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc4ccc(Cl)cc4)N(C)C1=O)c5ccccc5)C(=O)NCC(N)=O |
| SMILES | CACTVS | 3.385 | C[CH]1NC(=O)CSC[CH](NC(=O)[CH](Cc2ccc(Cl)cc2)N(C)C(=O)[CH](CO)NC(=O)[CH](Cc3ccc(Cl)cc3)N(C)C(=O)[CH](NC(=O)CNC(=O)[CH](Cc4ccc(Cl)cc4)N(C)C1=O)c5ccccc5)C(=O)NCC(N)=O |
| 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)NCC(=O)N)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)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C |
