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Summary Geometry Related PDB entries

73B

Summary

Name:	4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
Formula:	C25 H23 Cl N2 O3
Formal charge:	0
Formula weight:	434.915 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid
OpenEye OEToolkits	1.9.2	4-[(2S,4R)-4-[(4-chlorophenyl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c4ccc(c1ccc3c(c1)C(Nc2ccc(Cl)cc2)CC(N3C(=O)C)C)cc4
InChI	InChI	1.03	InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
InChIKey	InChI	1.03	FAWSUKOIROHXAP-NPMXOYFQSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
SMILES	CACTVS	3.385	C[CH]1C[CH](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl

222415

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