BXV

4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid

Created:	2017-09-04
Last modified:	2018-02-07

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1 entries where BXV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	12

2D diagram of BXV

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Chemical Component Summary
Name	4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid
Formula	C₂₁ H₂₁ F₃ N₂ O₅
Molecular Weight	438.397
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1ccc(cc1)NC(NC2CCC(CC2)Oc3ccc(cc3)C(O)=O)=O
SMILES	CACTVS	3.385	OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
InChIKey	InChI	1.03	XDVFKCZZXOGEMN-CZIWCDLHSA-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.