BA8

4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol

Created:	2017-09-29
Last modified:	2018-05-30

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1 entries where BA8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	23

2D diagram of BA8

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Chemical Component Summary
Name	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
Systematic Name (OpenEye OEToolkits)	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
Formula	C₂₂ H₁₈ Cl N₃ O₂
Molecular Weight	391.85
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl
Canonical SMILES	CACTVS	3.385	Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl
InChI	InChI	1.03	InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2
InChIKey	InChI	1.03	XKWFQNKDUUWEFR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3982842
PubChem	135567428
ChEMBL	CHEMBL3982842

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.