WBG

3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one

Created:	2020-10-07
Last modified:	2021-04-21

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1 entries where WBG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	0
Bond Count	69
Aromatic Bond Count	23

2D diagram of WBG

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Chemical Component Summary
Name	3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
Systematic Name (OpenEye OEToolkits)	3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one
Formula	C₃₀ H₂₇ N₅ O₂
Molecular Weight	489.568
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cnc(cc1)NC5=C(C(n3c(c(c(c2ccccc2)n3)C4=CCCCC4)N5)=O)c6ccc(cc6)OC
SMILES	CACTVS	3.385	COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4n(nc(c5ccccc5)c4C6=CCCCC6)C2=O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4)C5=CCCCC5)Nc6ccccn6
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4n(nc(c5ccccc5)c4C6=CCCCC6)C2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4)C5=CCCCC5)Nc6ccccn6
InChI	InChI	1.03	InChI=1S/C30H27N5O2/c1-37-23-17-15-21(16-18-23)26-28(32-24-14-8-9-19-31-24)33-29-25(20-10-4-2-5-11-20)27(34-35(29)30(26)36)22-12-6-3-7-13-22/h3,6-10,12-19,33H,2,4-5,11H2,1H3,(H,31,32)
InChIKey	InChI	1.03	HSVRUECLQUGTDS-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.