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Summary Geometry Related PDB entries

A1BUO

Summary

Name:	N-{(5M)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-N~2~-methyl-L-alaninamide
Formula:	C19 H20 N6 O S
Formal charge:	0
Formula weight:	380.467 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{(5M)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-N~2~-methyl-L-alaninamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-~{N}-[5-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-6-[2-(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl]-2-(methylamino)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(NC)C(=O)Nc1nc(C#Cc2cncs2)c(cc1)c1c(C)[NH]nc1C
InChI	InChI	1.06	InChI=1S/C19H20N6OS/c1-11-18(12(2)25-24-11)15-6-8-17(23-19(26)13(3)20-4)22-16(15)7-5-14-9-21-10-27-14/h6,8-10,13,20H,1-4H3,(H,24,25)(H,22,23,26)/t13-/m1/s1
InChIKey	InChI	1.06	CFMRAVJLNISPJP-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@@H](C)C(=O)Nc1ccc(c(n1)C#Cc2scnc2)c3c(C)[nH]nc3C
SMILES	CACTVS	3.385	CN[CH](C)C(=O)Nc1ccc(c(n1)C#Cc2scnc2)c3c(C)[nH]nc3C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(c(n[nH]1)C)c2ccc(nc2C#Cc3cncs3)NC(=O)[C@H](C)NC
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c(n[nH]1)C)c2ccc(nc2C#Cc3cncs3)NC(=O)C(C)NC

248636

PDB entries from 2026-02-04

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