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Summary Geometry Related PDB entries

K4L

Summary

Name:	(5S)-5-(2-phenylethyl)[3,4'-bipyridin]-6(5H)-one
Formula:	C18 H16 N2 O
Formal charge:	0
Formula weight:	276.332 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-5-(2-phenylethyl)[3,4'-bipyridin]-6(5H)-one
OpenEye OEToolkits	2.0.7	3-(2-phenylethyl)-5-pyridin-4-yl-3~{H}-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N=CC(=CC1CCc1ccccc1)c1ccncc1
InChI	InChI	1.03	InChI=1S/C18H16N2O/c21-18-16(7-6-14-4-2-1-3-5-14)12-17(13-20-18)15-8-10-19-11-9-15/h1-5,8-13,16H,6-7H2/t16-/m0/s1
InChIKey	InChI	1.03	RPEDLFZNHFQEBJ-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N=CC(=C[C@@H]1CCc2ccccc2)c3ccncc3
SMILES	CACTVS	3.385	O=C1N=CC(=C[CH]1CCc2ccccc2)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCC2C=C(C=NC2=O)c3ccncc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCC2C=C(C=NC2=O)c3ccncc3

221716

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