73B

4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid

Created:	2013-04-22
Last modified:	2014-09-05

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4 entries where 73B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	2
Bond Count	57
Aromatic Bond Count	18

2D diagram of 73B

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Chemical Component Summary
Name	4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[(2S,4R)-4-[(4-chlorophenyl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
Formula	C₂₅ H₂₃ Cl N₂ O₃
Molecular Weight	434.915
Type	NON-POLYMER

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
SMILES	CACTVS	3.385	C[CH]1C[CH](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl
Canonical SMILES	CACTVS	3.385	C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl
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

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2177300
PubChem	52912222
ChEMBL	CHEMBL2177300

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.