HYM
Summary
| Name: | (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE)-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8(1H)-ONE |
| Formula: | C11 H9 Cl2 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 314.127 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-ylidene)-2,3-dichloro-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one |
| OpenEye OEToolkits | 1.5.0 | (4Z)-4-(2-amino-5-oxo-3H-imidazol-4-ylidene)-2,3-dichloro-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3N=C(N/C3=C2\c1c(Cl)c(Cl)nc1C(=O)NCC2)N |
| InChI | InChI | 1.03 | InChI=1S/C11H9Cl2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h16H,1-2H2,(H,15,19)(H3,14,17,18,20)/b6-3- |
| InChIKey | InChI | 1.03 | WMIYIBXBFBOKCT-UTCJRWHESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)C(\N1)=C2/CCNC(=O)c3[nH]c(Cl)c(Cl)c23 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)C(N1)=C2CCNC(=O)c3[nH]c(Cl)c(Cl)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | C\1CNC(=O)c2c(c(c([nH]2)Cl)Cl)/C1=C\3/C(=O)N=C(N3)N |
| SMILES | OpenEye OEToolkits | 1.7.5 | C1CNC(=O)c2c(c(c([nH]2)Cl)Cl)C1=C3C(=O)N=C(N3)N |
