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Summary Geometry Related PDB entries

A1ASO

Summary

Name:	N-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
Formula:	C24 H18 Cl F3 N4 O2
Formal charge:	0
Formula weight:	486.874 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits	2.0.7	1-(2-chlorophenyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1N(Cc1cccc(O)c1)C(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C24H18ClF3N4O2/c25-19-6-1-2-7-21(19)32(14-16-4-3-5-18(33)12-16)23(34)30-20-13-17(24(26,27)28)8-9-22(20)31-11-10-29-15-31/h1-13,15,33H,14H2,(H,30,34)
InChIKey	InChI	1.06	QAEDWVBUJDPWKV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(CN(C(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)c4ccccc4Cl)c1
SMILES	CACTVS	3.385	Oc1cccc(CN(C(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)c4ccccc4Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)N(Cc2cccc(c2)O)C(=O)Nc3cc(ccc3n4ccnc4)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)N(Cc2cccc(c2)O)C(=O)Nc3cc(ccc3n4ccnc4)C(F)(F)F)Cl

247536

PDB entries from 2026-01-14

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