Chemical Components in the PDB

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DZ0 : Summary

Code

DZ0

One-letter code

X

Molecule name

(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one

Formula

C23 H25 N O2

Formal charge

0

Molecular weight

347.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1
SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc4)C2=O
Canonical SMILES CACTVS 3.385 COc1ccc2c(CC(=C/C3CCN(CC3)Cc4ccccc4)\C2=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc4ccccc4)/C2=O

IUPAC InChI

InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+

IUPAC InChI key

CNIWTTNRVIMZIP-DEDYPNTBSA-N
DZ0

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-28

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned