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

WTC

Summary

Name:	6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C17 H18 N4 O
Formal charge:	0
Formula weight:	294.351 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	1.6.1	1-cyclopentyl-6-(phenylmethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4
SMILES_CANONICAL	CACTVS	3.352	O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4
SMILES	CACTVS	3.352	O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2
InChI	InChI	1.03	InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22)
InChIKey	InChI	1.03	FVOYQCUKGQGDKH-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon