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Summary
| Name: | (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one |
| Formula: | C29 H33 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 527.617 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc4nc(N)cc5OCCC=CCCCOc1c(ccc(c1)Cn2cccn2)Cn3ncc(c3)C(NCc45)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H33N7O3/c1-21-25-17-31-29(37)24-16-33-36(20-24)19-23-9-8-22(18-35-11-7-10-32-35)14-26(23)38-12-5-3-2-4-6-13-39-27(25)15-28(30)34-21/h2,4,7-11,14-16,20H,3,5-6,12-13,17-19H2,1H3,(H2,30,34)(H,31,37)/b4-2+ |
| InChIKey | InChI | 1.03 | ZVYLYYBRLJOHMS-DUXPYHPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(N)cc2OCC/C=C/CCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12 |
| SMILES | CACTVS | 3.385 | Cc1nc(N)cc2OCCC=CCCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2c(cc(n1)N)OCC/C=C/CCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC2)Cn5cccn5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2c(cc(n1)N)OCCC=CCCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC2)Cn5cccn5 |
