A1BNX

N'-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea

Created:	2025-01-09
Last modified:	2025-04-16

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2 entries where A1BNX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	23

2D diagram of A1BNX

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Chemical Component Summary
Name	N'-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)	3-(2-chlorophenyl)-1-[(3-hydroxyphenyl)methyl]-1-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
Formula	C₂₄ H₁₈ Cl F₃ N₄ O₂
Molecular Weight	486.874
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccccc1NC(=O)N(Cc1cccc(O)c1)c1cc(ccc1n1ccnc1)C(F)(F)F
SMILES	CACTVS	3.385	Oc1cccc(CN(C(=O)Nc2ccccc2Cl)c3cc(ccc3n4ccnc4)C(F)(F)F)c1
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)NC(=O)N(Cc2cccc(c2)O)c3cc(ccc3n4ccnc4)C(F)(F)F)Cl
Canonical SMILES	CACTVS	3.385	Oc1cccc(CN(C(=O)Nc2ccccc2Cl)c3cc(ccc3n4ccnc4)C(F)(F)F)c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)NC(=O)N(Cc2cccc(c2)O)c3cc(ccc3n4ccnc4)C(F)(F)F)Cl
InChI	InChI	1.06	InChI=1S/C24H18ClF3N4O2/c25-19-6-1-2-7-20(19)30-23(34)32(14-16-4-3-5-18(33)12-16)22-13-17(24(26,27)28)8-9-21(22)31-11-10-29-15-31/h1-13,15,33H,14H2,(H,30,34)
InChIKey	InChI	1.06	VZCCVRYFCXBWQT-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.