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Summary Geometry Related PDB entries

A1AFR

Summary

Name:	1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one
Formula:	C22 H24 N6 O3
Formal charge:	0
Formula weight:	420.464 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one
OpenEye OEToolkits	2.0.7	1-[(3~{S})-3-[4-azanyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N1CCC(C1)n1nc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21
InChI	InChI	1.06	InChI=1S/C22H24N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h9-11,13,15H,4,7-8,12H2,1-3H3,(H2,23,24,25)/t15-/m0/s1
InChIKey	InChI	1.06	DZLNAZQOANZLHT-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC[C@@H](C1)n2nc(C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24
SMILES	CACTVS	3.385	CCC(=O)N1CC[CH](C1)n2nc(C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC[C@@H](C1)n2c3c(c(n2)C#Cc4cc(cc(c4)OC)OC)c(ncn3)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC(C1)n2c3c(c(n2)C#Cc4cc(cc(c4)OC)OC)c(ncn3)N

250059

PDB entries from 2026-03-04

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