8OM
Summary
| Name: | (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid |
| Formula: | C25 H27 N3 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 513.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-3-methyl-2-[[4-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]phenyl]sulfonylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | GPMDDUDPGNYEJM-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3 |
