Chemical Components in the PDB

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6WQ : Summary

Code

6WQ

One-letter code

X

Molecule name

4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol

Formula

C22 H17 Br O2

Formal charge

0

Molecular weight

393.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)O)O

IUPAC InChI

InChI=1S/C22H17BrO2/c23-17-6-12-20-16(13-17)5-11-21(20)22(14-1-7-18(24)8-2-14)15-3-9-19(25)10-4-15/h1-4,6-10,12-13,24-25H,5,11H2

IUPAC InChI key

VHFWLOXCPAFWPR-UHFFFAOYSA-N
6WQ

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-11

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned