Chemical Components in the PDB

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XXC : Summary

Code

XXC

One-letter code

X

Molecule name

7-phenylheptanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 7-phenylheptanoic acid
OpenEye OEToolkits 1.7.6 7-phenylheptanoic acid

Formula

C13 H18 O2

Formal charge

0

Molecular weight

206.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCc1ccccc1
SMILES CACTVS 3.385 OC(=O)CCCCCCc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCCCCCC(=O)O

IUPAC InChI

InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)

IUPAC InChI key

ZVSXKFNTWOIGJI-UHFFFAOYSA-N
XXC

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-14

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned