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Summary Geometry Related PDB entries

LT9

Summary

Name:	1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)-3-oxocyclobutane-1-carboxamide
Formula:	C17 H15 Cl N2 O2
Formal charge:	0
Formula weight:	314.766 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)-3-oxocyclobutane-1-carboxamide
OpenEye OEToolkits	2.0.7	1-(3-chlorophenyl)-~{N}-(4-methylpyridin-3-yl)-3-oxidanylidene-cyclobutane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnccc1C)C1(CC(=O)C1)c1cccc(Cl)c1
InChI	InChI	1.06	InChI=1S/C17H15ClN2O2/c1-11-5-6-19-10-15(11)20-16(22)17(8-14(21)9-17)12-3-2-4-13(18)7-12/h2-7,10H,8-9H2,1H3,(H,20,22)
InChIKey	InChI	1.06	NYGOHBKHNOCJCL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(Cl)c3
SMILES	CACTVS	3.385	Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(c3)Cl

218853

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