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Summary Geometry Related PDB entries

A1ASQ

Summary

Name:	N-[2-(2-chloroethyl)phenyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
Formula:	C19 H16 Cl F3 N4 O
Formal charge:	0
Formula weight:	408.805 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClCCc1ccccc1NC(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C19H16ClF3N4O/c20-8-7-13-3-1-2-4-15(13)25-18(28)26-16-11-14(19(21,22)23)5-6-17(16)27-10-9-24-12-27/h1-6,9-12H,7-8H2,(H2,25,26,28)
InChIKey	InChI	1.06	GSLBVRNWVUGBKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3CCCl)c1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3CCCl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCCl)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCCl)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F

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