Chemical Components in the PDB

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HHA : Summary

Code

HHA

One-letter code

X

Molecule name

(2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 (5S,6S)-6-amino-5-hydroxy-cyclohexa-1,3-diene-1-carboxylic acid

Formula

C7 H9 N O3

Formal charge

0

Molecular weight

155.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1=CC=CC(O)C1N
SMILES CACTVS 3.341 N[CH]1[CH](O)C=CC=C1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1=CC(C(C(=C1)C(=O)O)N)O
Canonical SMILES CACTVS 3.341 N[C@@H]1[C@@H](O)C=CC=C1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O

IUPAC InChI

InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1

IUPAC InChI key

XBTXTLKLSHACSS-WDSKDSINSA-N
HHA

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned