Chemical Components in the PDB

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O6R : Summary

Code

O6R

One-letter code

X

Molecule name

3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one

Formula

C20 H16 F N5 O3

Formal charge

0

Molecular weight

393.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1NC=C(C1=O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(N=N2)Cc3ccc(cc3)F)C(=O)C4=CNN(C4=O)C
Canonical SMILES CACTVS 3.385 CN1NC=C(C1=O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(N=N2)Cc3ccc(cc3)F)C(=O)C4=CNN(C4=O)C

IUPAC InChI

InChI=1S/C20H16FN5O3/c1-11-14(18(27)15-9-22-25(2)19(15)28)7-8-16-17(11)20(29)26(24-23-16)10-12-3-5-13(21)6-4-12/h3-9,22H,10H2,1-2H3

IUPAC InChI key

XLAQKLPXLFFPBL-UHFFFAOYSA-N
O6R

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

2023-01-26

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned