Chemical Components in the PDB

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X90 : Summary

Code

X90

One-letter code

X

Molecule name

heptadecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 heptadecanoic acid
OpenEye OEToolkits 1.7.0 heptadecanoic acid

Formula

C17 H34 O2

Formal charge

0

Molecular weight

270.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

IUPAC InChI key

KEMQGTRYUADPNZ-UHFFFAOYSA-N
X90

wwPDB Information

Atom count

53 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-29

Last modified at

2018-06-15

Status

Released

Obsoleted

Not Assigned