Chemical Components in the PDB

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27M : Summary

Code

27M

One-letter code

X

Molecule name

bis(2,4-dihydroxyphenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 bis(2,4-dihydroxyphenyl)methanone
OpenEye OEToolkits 1.7.6 bis[2,4-bis(oxidanyl)phenyl]methanone

Formula

C13 H10 O5

Formal charge

0

Molecular weight

246.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(O)cc1O)c2ccc(O)cc2O
SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O

IUPAC InChI

InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H

IUPAC InChI key

WXNRYSGJLQFHBR-UHFFFAOYSA-N
27M

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-05

Last modified at

2014-08-29

Status

Released

Obsoleted

Not Assigned