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Summary Geometry Related PDB entries

A1B96

Summary

Name:	(6M)-6-{4-amino-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}quinolin-2(1H)-one
Formula:	C21 H23 N7 O
Formal charge:	0
Formula weight:	389.454 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(6M)-6-{4-amino-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}quinolin-2(1H)-one
OpenEye OEToolkits	3.1.0.0	6-[4-azanyl-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1~{H}-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1Nc2ccc(cc2C=C1)c1nn(CC2CCN(C)CC2)c2ncnc(N)c21
InChI	InChI	1.06	InChI=1S/C21H23N7O/c1-27-8-6-13(7-9-27)11-28-21-18(20(22)23-12-24-21)19(26-28)15-2-4-16-14(10-15)3-5-17(29)25-16/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,29)(H2,22,23,24)
InChIKey	InChI	1.06	ZKTGZINMOPNNRA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)Cn2nc(c3ccc4NC(=O)C=Cc4c3)c5c(N)ncnc25
SMILES	CACTVS	3.385	CN1CCC(CC1)Cn2nc(c3ccc4NC(=O)C=Cc4c3)c5c(N)ncnc25
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCC(CC1)Cn2c3c(c(n2)c4ccc5c(c4)C=CC(=O)N5)c(ncn3)N
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCC(CC1)Cn2c3c(c(n2)c4ccc5c(c4)C=CC(=O)N5)c(ncn3)N

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PDB entries from 2026-06-03

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