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Summary Geometry Related PDB entries

IKL

Summary

Name:	2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
Formula:	C20 H22 N4 O2
Formal charge:	0
Formula weight:	350.414 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22N4O2/c1-13-11-14(2)24(22-13)16-9-7-15(8-10-16)12-19(25)21-20-17-5-3-4-6-18(17)26-23-20/h7-11H,3-6,12H2,1-2H3,(H,21,23,25)
InChIKey	InChI	1.06	JLOZOJOKMPVYPJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2
SMILES	CACTVS	3.385	Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CCCC4)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CCCC4)C

223532

PDB entries from 2024-08-07

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