Chemical Components in the PDB

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AHC : Summary

Code

AHC

One-letter code

X

Molecule name

4-AMINOHYDROCINNAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-aminophenyl)propanoic acid
OpenEye OEToolkits 1.5.0 3-(4-aminophenyl)propanoic acid

Formula

C9 H11 N O2

Formal charge

0

Molecular weight

165.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCc1ccc(N)cc1
SMILES CACTVS 3.341 Nc1ccc(CCC(O)=O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC(=O)O)N
Canonical SMILES CACTVS 3.341 Nc1ccc(CCC(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC(=O)O)N

IUPAC InChI

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

IUPAC InChI key

WXOHKMNWMKZMND-UHFFFAOYSA-N
AHC

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned