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Summary Geometry Related PDB entries

XG3

Summary

Name:	N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
Formula:	C14 H9 Cl2 F3 N2 O2
Formal charge:	0
Formula weight:	365.135 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits	2.0.7	1-(5-chloranyl-2-oxidanyl-phenyl)-3-[2-chloranyl-5-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1NC(=O)Nc1cc(Cl)ccc1O)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)
InChIKey	InChI	1.06	OUDXRNQPVSMGDW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(Cl)cc1NC(=O)Nc2cc(ccc2Cl)C(F)(F)F
SMILES	CACTVS	3.385	Oc1ccc(Cl)cc1NC(=O)Nc2cc(ccc2Cl)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(F)(F)F)NC(=O)Nc2cc(ccc2O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(F)(F)F)NC(=O)Nc2cc(ccc2O)Cl)Cl

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PDB entries from 2024-10-09

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