Chemical Components in the PDB

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SHV : Summary

Code

SHV

One-letter code

X

Molecule name

HEPTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 heptanoic acid
OpenEye OEToolkits 1.7.6 heptanoic acid

Formula

C7 H14 O2

Formal charge

0

Molecular weight

130.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCC
SMILES CACTVS 3.385 CCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCC(=O)O

IUPAC InChI

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

IUPAC InChI key

MNWFXJYAOYHMED-UHFFFAOYSA-N
SHV

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-19

Last modified at

2014-05-02

Status

Released

Obsoleted

Not Assigned