Chemical Components in the PDB

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F2D : Summary

Code

F2D

One-letter code

X

Molecule name

3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one
OpenEye OEToolkits 2.0.7 3-methyl-2-[(~{E})-non-2-enyl]-1~{H}-quinolin-4-one

Formula

C19 H25 N O

Formal charge

0

Molecular weight

283.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2ccccc2NC(C\C=C\CCCCCC)=C1C
SMILES CACTVS 3.385 CCCCCCC=CCC1=C(C)C(=O)c2ccccc2N1
SMILES OpenEye OEToolkits 2.0.7 CCCCCCC=CCC1=C(C(=O)c2ccccc2N1)C
Canonical SMILES CACTVS 3.385 CCCCCC/C=C/CC1=C(C)C(=O)c2ccccc2N1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCC/C=C/CC1=C(C(=O)c2ccccc2N1)C

IUPAC InChI

InChI=1S/C19H25NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h8-12,14H,3-7,13H2,1-2H3,(H,20,21)/b9-8+

IUPAC InChI key

XICKFFMQHHMRFO-CMDGGOBGSA-N
F2D

wwPDB Information

Atom count

46 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-14

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned