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Summary Geometry Related PDB entries

IJQ

Summary

Name:	4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
Formula:	C24 H24 N8 O2
Formal charge:	0
Formula weight:	456.5 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC1)c1cnn(C)c1C(=O)NCCc1nc(nn1c1ncccc1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C24H24N8O2/c1-30-21(18(16-27-30)24(34)31-14-7-15-31)23(33)26-13-11-20-28-22(17-8-3-2-4-9-17)29-32(20)19-10-5-6-12-25-19/h2-6,8-10,12,16H,7,11,13-15H2,1H3,(H,26,33)
InChIKey	InChI	1.03	JWHPFPPHIBLION-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
SMILES	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5

222415

數據於2024-07-10公開中

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