Chemical Components in the PDB

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KB0 : Summary

Code

KB0

One-letter code

X

Molecule name

2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol
OpenEye OEToolkits 1.9.2 2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol

Formula

C22 H18 O2

Formal charge

0

Molecular weight

314.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(c2CC(c1ccc(cc1)O)=C(c2cc(c3)O)c4ccccc4)C
SMILES CACTVS 3.385 Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc2c1CC(=C2c3ccccc3)c4ccc(cc4)O)O
Canonical SMILES CACTVS 3.385 Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc2c1CC(=C2c3ccccc3)c4ccc(cc4)O)O

IUPAC InChI

InChI=1S/C22H18O2/c1-14-11-18(24)12-21-19(14)13-20(15-7-9-17(23)10-8-15)22(21)16-5-3-2-4-6-16/h2-12,23-24H,13H2,1H3

IUPAC InChI key

KXVQYSIZQKFFIZ-UHFFFAOYSA-N
KB0

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned