Chemical Components in the PDB

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CVF : Summary

Code

CVF

One-letter code

X

Molecule name

3-[4-(2-acetamidoethyl)phenyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[4-(2-acetamidoethyl)phenyl]benzoic acid

Formula

C17 H17 N O3

Formal charge

0

Molecular weight

283.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C17H17NO3/c1-12(19)18-10-9-13-5-7-14(8-6-13)15-3-2-4-16(11-15)17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)

IUPAC InChI key

OGVOCGQIMXHGHF-UHFFFAOYSA-N
CVF

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-27

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned