YAA
Summary
| Name: | N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide |
| Formula: | C31 H25 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 575.64 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[4-(2-acetamidopyridin-4-yl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]phenyl]-6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cc(ccc1)NC(=O)c1cccc2Nc3ccccc3C(=O)Nc12 |
| InChI | InChI | 1.06 | InChI=1S/C31H25N7O3S/c1-17(39)33-25-16-19(13-14-32-25)27-26(37-31(38-27)42-2)18-7-5-8-20(15-18)34-30(41)22-10-6-12-24-28(22)36-29(40)21-9-3-4-11-23(21)35-24/h3-16,35H,1-2H3,(H,34,41)(H,36,40)(H,37,38)(H,32,33,39) |
| InChIKey | InChI | 1.06 | LYRJTYBPIGJFCT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1[nH]c(c2cccc(NC(=O)c3cccc4Nc5ccccc5C(=O)Nc34)c2)c(n1)c6ccnc(NC(C)=O)c6 |
| SMILES | CACTVS | 3.385 | CSc1[nH]c(c2cccc(NC(=O)c3cccc4Nc5ccccc5C(=O)Nc34)c2)c(n1)c6ccnc(NC(C)=O)c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)NC(=O)c4cccc5c4NC(=O)c6ccccc6N5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)NC(=O)c4cccc5c4NC(=O)c6ccccc6N5 |
