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Summary Geometry Related PDB entries

A1CQS

Summary

Name:	3-methyl-1-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C22 H21 N5 O
Formal charge:	0
Formula weight:	371.435 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-methyl-1-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	3-methyl-1-(2-phenylethyl)-~{N}-(pyridin-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCc1cccnc1)c1cc2c(nc1)n(nc2C)CCc1ccccc1
InChI	InChI	1.06	InChI=1S/C22H21N5O/c1-16-20-12-19(22(28)25-14-18-8-5-10-23-13-18)15-24-21(20)27(26-16)11-9-17-6-3-2-4-7-17/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,25,28)
InChIKey	InChI	1.06	XLVHZGUUORIPAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(CCc2ccccc2)c3ncc(cc13)C(=O)NCc4cccnc4
SMILES	CACTVS	3.385	Cc1nn(CCc2ccccc2)c3ncc(cc13)C(=O)NCc4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2cc(cnc2n(n1)CCc3ccccc3)C(=O)NCc4cccnc4
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2cc(cnc2n(n1)CCc3ccccc3)C(=O)NCc4cccnc4

248636

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