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Summary Geometry Related PDB entries

A1CQV

Summary

Name:	1,3-dimethyl-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C15 H14 Cl N5 O
Formal charge:	0
Formula weight:	315.758 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1c(cnc2c1c(C)nn2C)C(=O)NCc1cccnc1
InChI	InChI	1.06	InChI=1S/C15H14ClN5O/c1-9-12-13(16)11(8-18-14(12)21(2)20-9)15(22)19-7-10-4-3-5-17-6-10/h3-6,8H,7H2,1-2H3,(H,19,22)
InChIKey	InChI	1.06	KVCCRSZXQPYJDM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCc3cccnc3
SMILES	CACTVS	3.385	Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCc3cccnc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)C)C(=O)NCc3cccnc3)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)C)C(=O)NCc3cccnc3)Cl

248636

PDB entries from 2026-02-04

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