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Summary Geometry Related PDB entries

TEI

Summary

Name:	2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID
Formula:	C16 H16 N2 O3 S
Formal charge:	0
Formula weight:	316.375 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
OpenEye OEToolkits	1.5.0	2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2
SMILES	CACTVS	3.341	CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
InChIKey	InChI	1.03	BQSJTQLCZDPROO-UHFFFAOYSA-N

218196

PDB entries from 2024-04-10

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