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Summary Geometry Related PDB entries

59G

Summary

Name:	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid
Formula:	C28 H21 Cl2 N O4 S
Formal charge:	0
Formula weight:	538.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid
OpenEye OEToolkits	1.7.2	6-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(Cl)c1c2noc(c2COc5ccc(c4ccc3c(scc3C(=O)O)c4)cc5)C(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(scc4C(O)=O)c3)c5c(Cl)cccc5Cl
SMILES	CACTVS	3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(scc4C(O)=O)c3)c5c(Cl)cccc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)scc5C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)scc5C(=O)O
InChI	InChI	1.03	InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
InChIKey	InChI	1.03	UOKYTFQFOMGREX-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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