Chemical Components in the PDB

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I75 : Summary

Code

I75

One-letter code

X

Molecule name

1-(4-hydroxy-3-methoxyphenyl)ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-hydroxy-3-methoxyphenyl)ethanone
OpenEye OEToolkits 1.7.2 1-(3-methoxy-4-oxidanyl-phenyl)ethanone

Formula

C9 H10 O3

Formal charge

0

Molecular weight

166.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(OC)c(O)cc1)C
SMILES CACTVS 3.370 COc1cc(ccc1O)C(C)=O
SMILES OpenEye OEToolkits 1.7.2 CC(=O)c1ccc(c(c1)OC)O
Canonical SMILES CACTVS 3.370 COc1cc(ccc1O)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(=O)c1ccc(c(c1)OC)O

IUPAC InChI

InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

IUPAC InChI key

DFYRUELUNQRZTB-UHFFFAOYSA-N
I75

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-09

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned