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Summary Geometry Related PDB entries

EGO

Summary

Name:	5-[5-(4-chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic acid
Formula:	C24 H18 Cl F N2 O3
Formal charge:	0
Formula weight:	436.863 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[5-(4-chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H18ClFN2O3/c1-15-13-27-28(23(15)17-7-9-20(25)21(26)11-17)18-8-10-22(19(12-18)24(29)30)31-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,29,30)
InChIKey	InChI	1.03	NWWKXTLGLBRUHA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnn(c2ccc(OCc3ccccc3)c(c2)C(O)=O)c1c4ccc(Cl)c(F)c4
SMILES	CACTVS	3.385	Cc1cnn(c2ccc(OCc3ccccc3)c(c2)C(O)=O)c1c4ccc(Cl)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnn(c1c2ccc(c(c2)F)Cl)c3ccc(c(c3)C(=O)O)OCc4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnn(c1c2ccc(c(c2)F)Cl)c3ccc(c(c3)C(=O)O)OCc4ccccc4

222624

PDB entries from 2024-07-17

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