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Summary Geometry Related PDB entries

JYL

Summary

Name:	(4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
Formula:	C22 H24 N6 O
Formal charge:	0
Formula weight:	388.466 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(nc1CCNC(=O)c1cccn2c1nnc2C(C)C)c1ccccc1
InChI	InChI	1.03	InChI=1S/C22H24N6O/c1-15(2)20-25-26-21-17(10-7-13-28(20)21)22(29)23-12-11-19-24-18(14-27(19)3)16-8-5-4-6-9-16/h4-10,13-15H,11-12H2,1-3H3,(H,23,29)
InChIKey	InChI	1.03	CQOQVKFNKUQNCP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4
SMILES	CACTVS	3.385	CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4

222415

건을2024-07-10부터공개중

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