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Summary Geometry Related PDB entries

KII

Summary

Name:	1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
Formula:	C19 H17 N7 O
Formal charge:	0
Formula weight:	359.385 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits	2.0.7	1-methyl-~{N}-(2-methyl-5-pyridin-2-yl-pyrazol-3-yl)-4-pyridin-4-yl-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1nc(cc1NC(=O)c1nn(C)cc1c1ccncc1)c1ncccc1
InChI	InChI	1.03	InChI=1S/C19H17N7O/c1-25-12-14(13-6-9-20-10-7-13)18(24-25)19(27)22-17-11-16(23-26(17)2)15-5-3-4-8-21-15/h3-12H,1-2H3,(H,22,27)
InChIKey	InChI	1.03	IRYCZIMTDZEPJM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4
SMILES	CACTVS	3.385	Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3ccccn3)c4ccncc4
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3ccccn3)c4ccncc4

223532

數據於2024-08-07公開中

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