Chemical Components in the PDB

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0XV : Summary

Code

0XV

One-letter code

X

Molecule name

(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone
OpenEye OEToolkits 1.7.6 (3,5-dimethyl-4-oxidanyl-phenyl)-(2-methyl-1-benzofuran-3-yl)methanone

Formula

C18 H16 O3

Formal charge

0

Molecular weight

280.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c2ccccc2oc1C)c3cc(c(O)c(c3)C)C
SMILES CACTVS 3.370 Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C
Canonical SMILES CACTVS 3.370 Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C

IUPAC InChI

InChI=1S/C18H16O3/c1-10-8-13(9-11(2)17(10)19)18(20)16-12(3)21-15-7-5-4-6-14(15)16/h4-9,19H,1-3H3

IUPAC InChI key

CIXADHNQIHMLIL-UHFFFAOYSA-N
0XV

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-05

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned