Chemical Components in the PDB

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973 : Summary

Code

973

One-letter code

X

Molecule name

(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one
OpenEye OEToolkits 1.5.0 (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one

Formula

C21 H13 Cl O3

Formal charge

0

Molecular weight

348.779 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2O/C(C(O)=C2c1ccc(Cl)cc1)=C\c4c3ccccc3ccc4
SMILES CACTVS 3.341 OC1=C(C(=O)OC1=Cc2cccc3ccccc23)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(cc4)Cl)O
Canonical SMILES CACTVS 3.341 OC/1=C(C(=O)OC/1=C/c2cccc3ccccc23)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2\C=C/3\C(=C(C(=O)O3)c4ccc(cc4)Cl)O

IUPAC InChI

InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-

IUPAC InChI key

PLGHLEBIWUQEPR-PDGQHHTCSA-N
973

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned