3Y5
Summary
| Name: | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea |
| Formula: | C27 H23 Cl2 N11 O |
| Formal charge: | 0 |
| Formula weight: | 588.451 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea |
| OpenEye OEToolkits | 1.9.2 | 1-[(1S)-1-[4-(3-azanyl-1H-indazol-6-yl)-5-chloranyl-1H-imidazol-2-yl]-2-phenyl-ethyl]-3-[[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]methyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2cc(c(n1nnnc1)cc2)CNC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)c(Cl)n5)Cc6ccccc6 |
| InChI | InChI | 1.03 | InChI=1S/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | LCVIWSIVTGTOCS-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[C@H](Cc4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6 |
| SMILES | CACTVS | 3.385 | Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[CH](Cc4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5n6cnnn6)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5n6cnnn6)Cl |
