Chemical Components in the PDB

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ADH : Summary

Code

ADH

One-letter code

X

Molecule name

1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
OpenEye OEToolkits 1.5.0 (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

Formula

C7 H13 N O3

Formal charge

0

Molecular weight

159.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1CC(=CC(N)C1O)CO
SMILES CACTVS 3.341 N[CH]1C=C(CO)C[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C=C1CO)N)O)O
Canonical SMILES CACTVS 3.341 N[C@H]1C=C(CO)C[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O

IUPAC InChI

InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1

IUPAC InChI key

BMZJPVSGERKRHP-ACZMJKKPSA-N
ADH

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned