Chemical Components in the PDB

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BVO : Summary

Code

BVO

One-letter code

X

Molecule name

3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione

Formula

C23 H13 F2 N3 O3

Formal charge

0

Molecular weight

417.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O
Canonical SMILES CACTVS 3.385 OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O

IUPAC InChI

InChI=1S/C23H13F2N3O3/c24-17-9-14(10-18(25)19(17)13-5-3-4-12(8-13)11-29)28-21-20(26-27-28)22(30)15-6-1-2-7-16(15)23(21)31/h1-10,29H,11H2

IUPAC InChI key

INHJBTZMBKOVDA-UHFFFAOYSA-N
BVO

wwPDB Information

Atom count

44 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-14

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned