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Summary Geometry Related PDB entries

IG1

Summary

Name:	4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide
Formula:	C18 H19 N7 O2
Formal charge:	0
Formula weight:	365.389 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1nc(cc1NC(=O)c1c(cnn1C)C(=O)N1CCC1)c1ncccc1
InChI	InChI	1.03	InChI=1S/C18H19N7O2/c1-23-15(10-14(22-23)13-6-3-4-7-19-13)21-17(26)16-12(11-20-24(16)2)18(27)25-8-5-9-25/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,21,26)
InChIKey	InChI	1.03	NSPOMBFWRXNIDE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc(nn3C)c4ccccn4
SMILES	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc(nn3C)c4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(cnn3C)C(=O)N4CCC4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(cnn3C)C(=O)N4CCC4

221716

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