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Summary Geometry Related PDB entries

RFG

Summary

Name:	3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
Formula:	C19 H19 N9 O2
Formal charge:	0
Formula weight:	405.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	2.0.7	3-methoxy-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-1-pyrazin-2-yl-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Nc2nc(c1nncn1C(C)C)ccc2)(c3cn(nc3OC)c4cnccn4)=O
InChI	InChI	1.03	InChI=1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)
InChIKey	InChI	1.03	FTPVMITWJIXRGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4
SMILES	CACTVS	3.385	COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cn(nc3OC)c4cnccn4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cn(nc3OC)c4cnccn4

219140

PDB entries from 2024-05-01

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