Chemical Components in the PDB

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8QH : Summary

Code

8QH

One-letter code

X

Molecule name

(4~{Z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (4~{Z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one

Formula

C20 H15 Cl2 N O3

Formal charge

0

Molecular weight

388.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(NC=C2C(=O)CCc3c2oc4c(Cl)c(Cl)c(O)cc34)cc1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)NC=C2c3c(c4cc(c(c(c4o3)Cl)Cl)O)CCC2=O
Canonical SMILES CACTVS 3.385 Cc1ccc(N\C=C2/C(=O)CCc3c2oc4c(Cl)c(Cl)c(O)cc34)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)N/C=C\2/c3c(c4cc(c(c(c4o3)Cl)Cl)O)CCC2=O

IUPAC InChI

InChI=1S/C20H15Cl2NO3/c1-10-2-4-11(5-3-10)23-9-14-15(24)7-6-12-13-8-16(25)17(21)18(22)20(13)26-19(12)14/h2-5,8-9,23,25H,6-7H2,1H3/b14-9+

IUPAC InChI key

ZCTFVCJEVPAGSA-NTEUORMPSA-N
8QH

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-25

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned