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Summary Geometry Related PDB entries

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Summary

Name:	3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic 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	10.04	3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
OpenEye OEToolkits	1.5.0	3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(Cl)c1c2noc(c2COc5ccc3c(sc(c3)c4cccc(C(=O)O)c4)c5)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)cccc5Cl
SMILES	CACTVS	3.341	CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)cccc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4cc(sc4c3)c5cccc(c5)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4cc(sc4c3)c5cccc(c5)C(=O)O
InChI	InChI	1.03	InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKey	InChI	1.03	WPHVYHBQJIXGIJ-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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