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

0WF

Summary

Name:	1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C21 H25 N5 O2
Formal charge:	0
Formula weight:	379.456 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(Oc4ccccc4)C5)C
InChI	InChI	1.03	InChI=1S/C21H25N5O2/c1-14(25-12-17(13-25)28-16-9-3-2-4-10-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-5-6-8-15/h2-4,9-11,14-15,17H,5-8,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1
InChIKey	InChI	1.03	KKFKLLKJGDFZBA-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](N1C[C@H](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
SMILES	CACTVS	3.370	C[CH](N1C[CH](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5
SMILES	OpenEye OEToolkits	1.7.6	CC(C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon