ISDA: 3K84

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K84

IUPAC Name: (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nnco2)nc1

InChI: InChI=1S/C7H5N3O/c1-2-4-8-6(3-1)7-10-9-5-11-7/h1-5H

InChI Key: VALSWZGKGWLKDT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H37 N3 O2

Molecular weight: 411.580

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 18

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	11.02	(9Z)-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]octadec-9-en-1-one
OpenEye OEToolkits	1.6.1	(Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(c1nnc(o1)c2ncccc2)CCCCCCC\C=C/CCCCCCCC
SMILES_CANONICAL	CACTVS	3.352	CCCCCCCC\C=C/CCCCCCCC(=O)c1oc(nn1)c2ccccn2
SMILES	CACTVS	3.352	CCCCCCCCC=CCCCCCCCC(=O)c1oc(nn1)c2ccccn2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(o1)c2ccccn2
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCC=CCCCCCCCC(=O)c1nnc(o1)c2ccccn2
InChI	InChI	1.03	InChI=1S/C25H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
InChIKey	InChI	1.03	SUSLQAWJWPTQHX-KTKRTIGZSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	44389973
SureChEMBL	SCHEMBL2163462