Chemical Components in the PDB

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SGI : Summary

Code

SGI

One-letter code

X

Molecule name

3-(4-hydroxyphenyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-hydroxyphenyl)propanamide
OpenEye OEToolkits 1.5.0 3-(4-hydroxyphenyl)propanamide

Formula

C9 H11 N O2

Formal charge

0

Molecular weight

165.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CCc1ccc(O)cc1
SMILES CACTVS 3.341 NC(=O)CCc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC(=O)N)O
Canonical SMILES CACTVS 3.341 NC(=O)CCc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC(=O)N)O

IUPAC InChI

InChI=1S/C9H11NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-2,4-5,11H,3,6H2,(H2,10,12)

IUPAC InChI key

OEHZEBOCZWCVMK-UHFFFAOYSA-N
SGI

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned