Chemical Components in the PDB

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B6R : Summary

Code

B6R

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)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 COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F

IUPAC InChI

InChI=1S/C23H13F2N3O3/c1-31-14-6-4-5-12(9-14)19-17(24)10-13(11-18(19)25)28-21-20(26-27-28)22(29)15-7-2-3-8-16(15)23(21)30/h2-11H,1H3

IUPAC InChI key

MBRGIUONQXHXCP-UHFFFAOYSA-N
B6R

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

2019-01-17

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned