A1DBR
Summary
| Name: | 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(4-{[2-(9H-pyrido[2,3-b]indol-9-yl)acetamido]methyl}phenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide |
| Formula: | C35 H30 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 614.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(4-{[2-(9H-pyrido[2,3-b]indol-9-yl)acetamido]methyl}phenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-~{N}-[[4-[(2-pyrido[2,3-b]indol-9-ylethanoylamino)methyl]phenyl]methyl]-3~{H}-isoindole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Cn1c2ccccc2c2cccnc21)NCc1ccc(cc1)CNC(=O)c1ccc2C(=O)N(Cc2c1)C1CCC(=O)NC1=O |
| InChI | InChI | 1.06 | InChI=1S/C35H30N6O5/c42-30-14-13-29(34(45)39-30)41-19-24-16-23(11-12-25(24)35(41)46)33(44)38-18-22-9-7-21(8-10-22)17-37-31(43)20-40-28-6-2-1-4-26(28)27-5-3-15-36-32(27)40/h1-12,15-16,29H,13-14,17-20H2,(H,37,43)(H,38,44)(H,39,42,45)/t29-/m0/s1 |
| InChIKey | InChI | 1.06 | YGMJASQRQLEOKY-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1CC[C@H](N2Cc3cc(ccc3C2=O)C(=O)NCc4ccc(CNC(=O)Cn5c6ccccc6c7cccnc57)cc4)C(=O)N1 |
| SMILES | CACTVS | 3.385 | O=C1CC[CH](N2Cc3cc(ccc3C2=O)C(=O)NCc4ccc(CNC(=O)Cn5c6ccccc6c7cccnc57)cc4)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c3cccnc3n2CC(=O)NCc4ccc(cc4)CNC(=O)c5ccc6c(c5)CN(C6=O)[C@H]7CCC(=O)NC7=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c3cccnc3n2CC(=O)NCc4ccc(cc4)CNC(=O)c5ccc6c(c5)CN(C6=O)C7CCC(=O)NC7=O |
