A1BZ1
Summary
| Name: | 5-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| Formula: | C32 H30 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 568.065 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc(ccc1c1ccccc1)CNCCC(=O)NCCCNc1nc2cc(ccc2c2cnccc12)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C32H30ClN5O3/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-16-12-30(39)36-13-4-14-37-31-26-11-15-35-20-27(26)25-10-8-23(32(40)41)18-29(25)38-31/h1-3,5-11,15,17-18,20,34H,4,12-14,16,19H2,(H,36,39)(H,37,38)(H,40,41) |
| InChIKey | InChI | 1.06 | BWLPEACXWIKMOE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O |
