Chemical Components in the PDB

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20F : Summary

Code

20F

One-letter code

X

Molecule name

5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 5-(4-fluorophenyl)-3-oxidanyl-6-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyridin-2-one

Formula

C18 H12 F N5 O2

Formal charge

0

Molecular weight

349.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C=4C=C(O)C(=O)NC=4c3ccc(c2nnnn2)cc3
SMILES CACTVS 3.385 OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)c4ccc(F)cc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2[nH]nnn2)C3=C(C=C(C(=O)N3)O)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2[nH]nnn2)C3=C(C=C(C(=O)N3)O)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C18H12FN5O2/c19-13-7-5-10(6-8-13)14-9-15(25)18(26)20-16(14)11-1-3-12(4-2-11)17-21-23-24-22-17/h1-9,25H,(H,20,26)(H,21,22,23,24)

IUPAC InChI key

HSMMRXNTCXSWQT-UHFFFAOYSA-N
20F

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-12

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned