A1BZZ
Summary
| Name: | N~1~-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-N~4~-(2-{[(8P)-8-(1H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino}ethyl)butane-1,4-diamine |
| Formula: | C32 H32 Cl N9 |
| Formal charge: | 0 |
| Formula weight: | 578.11 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N~1~-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-N~4~-(2-{[(8P)-8-(1H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino}ethyl)butane-1,4-diamine |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]-~{N}-[2-[[8-(1~{H}-1,2,3,4-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]ethyl]butane-1,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc(ccc1c1ccccc1)CNCCCCNCCNc1nc2cc(ccc2c2cnccc21)c1nnn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C32H32ClN9/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-35-14-5-4-13-34-16-17-37-32-27-12-15-36-21-28(27)26-11-9-24(19-30(26)38-32)31-39-41-42-40-31/h1-3,6-12,15,18-19,21,34-35H,4-5,13-14,16-17,20H2,(H,37,38)(H,39,40,41,42) |
| InChIKey | InChI | 1.06 | SDFZEHKITFDEJF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(CNCCCCNCCNc2nc3cc(ccc3c4cnccc24)c5[nH]nnn5)ccc1c6ccccc6 |
| SMILES | CACTVS | 3.385 | Clc1cc(CNCCCCNCCNc2nc3cc(ccc3c4cnccc24)c5[nH]nnn5)ccc1c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCNc3c4ccncc4c5ccc(cc5n3)c6[nH]nnn6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCNc3c4ccncc4c5ccc(cc5n3)c6[nH]nnn6 |
