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Summary Geometry Related PDB entries

A1BKW

Summary

Name:	3-(4-phenoxyphenyl)-1-[(3S)-piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C22 H22 N6 O
Formal charge:	0
Formula weight:	386.45 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-(4-phenoxyphenyl)-1-[(3S)-piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	3-(4-phenoxyphenyl)-1-[(3~{S})-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1ncnc2c1c(nn2C1CCCNC1)c1ccc(Oc2ccccc2)cc1
InChI	InChI	1.06	InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m0/s1
InChIKey	InChI	1.06	GPSQYTDPBDNDGI-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@H]5CCCNC5
SMILES	CACTVS	3.385	Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCNC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)[C@H]5CCCNC5)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCCNC5)N

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