Chemical Components in the PDB

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V3W : Summary

Code

V3W

One-letter code

X

Molecule name

4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde

Formula

C14 H17 N O3

Formal charge

0

Molecular weight

247.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC1CCN(CC1)C(=O)c2ccc(C=O)cc2
SMILES OpenEye OEToolkits 2.0.7 COC1CCN(CC1)C(=O)c2ccc(cc2)C=O
Canonical SMILES CACTVS 3.385 COC1CCN(CC1)C(=O)c2ccc(C=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 COC1CCN(CC1)C(=O)c2ccc(cc2)C=O

IUPAC InChI

InChI=1S/C14H17NO3/c1-18-13-6-8-15(9-7-13)14(17)12-4-2-11(10-16)3-5-12/h2-5,10,13H,6-9H2,1H3

IUPAC InChI key

ZOMLYGRJHVNCLW-UHFFFAOYSA-N
V3W

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-09

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned