Chemical Components in the PDB

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89U : Summary

Code

89U

One-letter code

X

Molecule name

10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one

Formula

C22 H16 O3

Formal charge

0

Molecular weight

328.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4ccccc24
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4c2cccc4
Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)\C=C2\c3ccccc3C(=O)c4ccccc24
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4c2cccc4

IUPAC InChI

InChI=1S/C22H16O3/c1-25-21-11-10-14(13-20(21)23)12-19-15-6-2-4-8-17(15)22(24)18-9-5-3-7-16(18)19/h2-13,23H,1H3

IUPAC InChI key

MQLACMBJVPINKE-UHFFFAOYSA-N
89U

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-23

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned