English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

J4A

Summary

Name:	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C24 H24 N4 O2
Formal charge:	0
Formula weight:	400.473 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	2.0.6	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-piperidin-1-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CCCCC4)C)cc5)O
InChI	InChI	1.03	InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,25,29H,3,6-7,14-15H2,1H3
InChIKey	InChI	1.03	JDHPOXNOROPDTE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5
SMILES	CACTVS	3.385	CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5ccc(cc5)O

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon