Structural Complex
Chemical ID: R9B
IUPAC 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
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)[nH]c2ccccc12)c1ccc2[nH]c(=O)ccc2c1
InChI: InChI=1S/C29H24N4O4/c34-26-13-11-19-15-20(10-12-23(19)31-26)28(36)33-25(14-18-6-2-1-3-7-18)29(37)30-17-21-16-27(35)32-24-9-5-4-8-22(21)24/h1-13,15-16,25H,14,17H2,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/t25-/m0/s1
InChI Key: HRRXIBJEAAWXFA-VWLOTQADSA-N
Physiochemical Descriptor:
Formula: C29 H23 Cl N4 O5
Molecular weight: 542.970
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 5
Rotatable Bonds: 8
Heavy Atoms: 39
Systematic name
Program Version Descriptor
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
Chemical Database Mapping
Database Reference ID
PubChem 126843252
ZINC ZINC000263620368
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