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Summary Geometry Related PDB entries

4BI

Summary

Name:	(2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid
Formula:	C22 H22 Cl N O3
Formal charge:	0
Formula weight:	383.868 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid
OpenEye OEToolkits	1.7.6	(2S)-2-[4-(4-chlorophenyl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(Cl)cc3
InChI	InChI	1.03	InChI=1S/C22H22ClNO3/c1-13-18(20(21(25)26)27-22(2,3)4)19(14-9-11-15(23)12-10-14)16-7-5-6-8-17(16)24-13/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1
InChIKey	InChI	1.03	BCLKGXWEVQRUHG-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O
SMILES	CACTVS	3.385	Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(c2ccccc2n1)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c2ccccc2n1)c3ccc(cc3)Cl)C(C(=O)O)OC(C)(C)C

223532

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