Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WDW : Summary

Code

WDW

One-letter code

X

Molecule name

3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone
OpenEye OEToolkits 1.9.2 3,6-dihydro-2H-pyridin-1-yl-(5-methyl-1H-indol-2-yl)methanone

Formula

C15 H16 N2 O

Formal charge

0

Molecular weight

240.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2cc1cc(ccc1n2)C)N3CC=CCC3
SMILES CACTVS 3.385 Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC=CC3
Canonical SMILES CACTVS 3.385 Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC=CC3

IUPAC InChI

InChI=1S/C15H16N2O/c1-11-5-6-13-12(9-11)10-14(16-13)15(18)17-7-3-2-4-8-17/h2-3,5-6,9-10,16H,4,7-8H2,1H3

IUPAC InChI key

QRPYFEVBXZYSAL-UHFFFAOYSA-N
WDW

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-22

Last modified at

2015-04-10

Status

Released

Obsoleted

Not Assigned