Chemical Components in the PDB

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LDD : Summary

Code

LDD

One-letter code

X

Molecule name

(azepan-1-yl)(4-methoxyphenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (azepan-1-yl)(4-methoxyphenyl)methanone
OpenEye OEToolkits 2.0.6 azepan-1-yl-(4-methoxyphenyl)methanone

Formula

C14 H19 N O2

Formal charge

0

Molecular weight

233.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCCCCC1)C(c2ccc(cc2)OC)=O
SMILES CACTVS 3.385 COc1ccc(cc1)C(=O)N2CCCCCC2
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C(=O)N2CCCCCC2
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C(=O)N2CCCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C(=O)N2CCCCCC2

IUPAC InChI

InChI=1S/C14H19NO2/c1-17-13-8-6-12(7-9-13)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3

IUPAC InChI key

OOKCGNCOULVMQS-UHFFFAOYSA-N
LDD

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned