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

35O

Summary

Name:	N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
Formula:	C20 H24 N6 O3
Formal charge:	0
Formula weight:	396.443 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
OpenEye OEToolkits	1.7.6	(2R)-2-[(1-cyclopentyl-4-oxidanylidene-7H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(4-methoxyphenyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(OC)cc1)C(NC2=NC(=O)c3c(N2)n(nc3)C4CCCC4)C
InChI	InChI	1.03	InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
InChIKey	InChI	1.03	UBBCZBKJYNXHGT-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(NC(=O)[C@@H](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1
SMILES	CACTVS	3.385	COc1ccc(NC(=O)[CH](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4
SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon