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Summary Geometry Related PDB entries

A1CIO

Summary

Name:	N-{[4-(4-bromophenyl)-1H-imidazol-2-yl]methyl}-N'-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
Formula:	C19 H13 Br F3 N5 O S
Formal charge:	0
Formula weight:	496.304 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{[4-(4-bromophenyl)-1H-imidazol-2-yl]methyl}-N'-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
OpenEye OEToolkits	3.1.0.0	1-[[4-(4-bromophenyl)-1~{H}-imidazol-2-yl]methyl]-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc(cc1)c1nc([NH]c1)CNC(=O)Nc1nc2ccc(cc2s1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C19H13BrF3N5OS/c20-12-4-1-10(2-5-12)14-8-24-16(26-14)9-25-17(29)28-18-27-13-6-3-11(19(21,22)23)7-15(13)30-18/h1-8H,9H2,(H,24,26)(H2,25,27,28,29)
InChIKey	InChI	1.06	OEAUDGBEKDKCMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc2nc(NC(=O)NCc3[nH]cc(n3)c4ccc(Br)cc4)sc2c1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc2nc(NC(=O)NCc3[nH]cc(n3)c4ccc(Br)cc4)sc2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1c2c[nH]c(n2)CNC(=O)Nc3nc4ccc(cc4s3)C(F)(F)F)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1c2c[nH]c(n2)CNC(=O)Nc3nc4ccc(cc4s3)C(F)(F)F)Br

250359

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