Chemical Components in the PDB

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AI7 : Summary

Code

AI7

One-letter code

X

Molecule name

3-(heptyloxy)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(heptyloxy)benzoic acid
OpenEye OEToolkits 1.5.0 3-heptoxybenzoic acid

Formula

C14 H20 O3

Formal charge

0

Molecular weight

236.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cc(OCCCCCCC)ccc1
SMILES CACTVS 3.341 CCCCCCCOc1cccc(c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCOc1cccc(c1)C(=O)O
Canonical SMILES CACTVS 3.341 CCCCCCCOc1cccc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCOc1cccc(c1)C(=O)O

IUPAC InChI

InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)

IUPAC InChI key

FOFZVIUYGPBWLV-UHFFFAOYSA-N
AI7

wwPDB Information

Atom count

37 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned