Chemical Components in the PDB

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BKY : Summary

Code

BKY

One-letter code

X

Molecule name

4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid
OpenEye OEToolkits 2.0.6 4-[[2-[[1,3-bis(oxidanylidene)inden-2-ylidene]methyl]phenoxy]methyl]benzoic acid

Formula

C24 H16 O5

Formal charge

0

Molecular weight

384.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)COc2c(cccc2)\C=C4/C(c3c(cccc3)C4=O)=O)C(O)=O
SMILES CACTVS 3.385 OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C=C2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C=C2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)

IUPAC InChI key

NRIDPHPNVUPLOD-UHFFFAOYSA-N
BKY

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-14

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned