R9B
Summary
Name: | N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo |
Formula: | C29 H23 Cl N4 O5 |
Formal charge: | 0 |
Formula weight: | 542.97 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(2S)-1-{[(6-chloro-2-oxo-1,2-dihydroquinolin-4-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide |
OpenEye OEToolkits | 1.7.6 | N-[(2S)-1-[(6-chloranyl-2-oxidanylidene-1H-quinolin-4-yl)methylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc2c(c1)C(=CC(=O)N2)CNC(=O)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C29H23ClN4O5/c30-19-7-9-22-20(13-19)18(12-26(36)32-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-28(38)17-6-8-23-21(11-17)25(35)14-27(37)33-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,32,36)(H,34,38)(H2,33,35,37)/t24-/m0/s1 |
InChIKey | InChI | 1.03 | DNDMLXSODUEUMP-DEOSSOPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45 |
SMILES | CACTVS | 3.385 | OC1=CC(=O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H](C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O |