Chemical Components in the PDB

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T94 : Summary

Code

T94

One-letter code

X

Molecule name

1-(3,4,5-trihydroxyphenyl)nonan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3,4,5-trihydroxyphenyl)nonan-1-one
OpenEye OEToolkits 1.7.6 1-[3,4,5-tris(oxidanyl)phenyl]nonan-1-one

Formula

C15 H22 O4

Formal charge

0

Molecular weight

266.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(O)c(O)c(O)c1)CCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCC(=O)c1cc(c(c(c1)O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCC(=O)c1cc(c(c(c1)O)O)O

IUPAC InChI

InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-13(17)15(19)14(18)10-11/h9-10,17-19H,2-8H2,1H3

IUPAC InChI key

NVFRHTFJDGAFQS-UHFFFAOYSA-N
T94

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-13

Last modified at

2013-12-13

Status

Released

Obsoleted

Not Assigned