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Summary Geometry Related PDB entries

ZOM

Summary

Name:	[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid
Synonyms:	Zomepirac
Formula:	C15 H14 Cl N O3
Formal charge:	0
Formula weight:	291.73 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid
OpenEye OEToolkits	1.7.0	2-[5-(4-chlorophenyl)carbonyl-1,4-dimethyl-pyrrol-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(cc(n1C)CC(=O)O)C)c2ccc(Cl)cc2
SMILES_CANONICAL	CACTVS	3.370	Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2
SMILES	CACTVS	3.370	Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(n(c1C(=O)c2ccc(cc2)Cl)C)CC(=O)O
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(n(c1C(=O)c2ccc(cc2)Cl)C)CC(=O)O
InChI	InChI	1.03	InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
InChIKey	InChI	1.03	ZXVNMYWKKDOREA-UHFFFAOYSA-N

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PDB entries from 2024-08-14

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