Chemical Components in the PDB

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7BC : Summary

Code

7BC

One-letter code

X

Molecule name

3-(acryloyloxy)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(acryloyloxy)propanoic acid
OpenEye OEToolkits 2.0.6 3-prop-2-enoyloxypropanoic acid

Formula

C6 H8 O4

Formal charge

0

Molecular weight

144.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCCC(=O)O)[C@H]=C
SMILES CACTVS 3.385 OC(=O)CCOC(=O)C=C
SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)OCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCOC(=O)C=C
Canonical SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)OCCC(=O)O

IUPAC InChI

InChI=1S/C6H8O4/c1-2-6(9)10-4-3-5(7)8/h2H,1,3-4H2,(H,7,8)

IUPAC InChI key

CYUZOYPRAQASLN-UHFFFAOYSA-N
7BC

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-28

Last modified at

2017-06-09

Status

Released

Obsoleted

Not Assigned