Chemical Components in the PDB

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HMC : Summary

Code

HMC

One-letter code

X

Molecule name

5-HYDROXYMETHYL-CHONDURITOL

Systematic names

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

Formula

C7 H12 O5

Formal charge

0

Molecular weight

176.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(=CC(O)C(O)C1O)CO
SMILES CACTVS 3.341 OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1=C(C(C(C(C1O)O)O)O)CO
Canonical SMILES CACTVS 3.341 OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO

IUPAC InChI

InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1

IUPAC InChI key

PJPGMULJEYSZBS-VZFHVOOUSA-N
HMC

wwPDB Information

Atom count

24 (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