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Summary Geometry Related PDB entries

LF2

Summary

Name:	(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid
Formula:	C22 H21 Br Cl N O3
Formal charge:	0
Formula weight:	462.764 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid
OpenEye OEToolkits	1.7.6	(2S)-2-[6-bromanyl-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(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
InChI	InChI	1.03	InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
InChIKey	InChI	1.03	UXIVWMINNPGARX-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O
SMILES	CACTVS	3.370	Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=O)O)OC(C)(C)C

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