Chemical Components in the PDB

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21A : Summary

Code

21A

One-letter code

X

Molecule name

6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol
OpenEye OEToolkits 1.7.6 6-(4-fluorophenyl)-5-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine-2,3-diol

Formula

C18 H12 F N5 O2

Formal charge

0

Molecular weight

349.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)c4nc(O)c(O)cc4c3ccc(c2nnnn2)cc3
SMILES CACTVS 3.385 Oc1cc(c2ccc(cc2)c3[nH]nnn3)c(nc1O)c4ccc(F)cc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)c4[nH]nnn4
Canonical SMILES CACTVS 3.385 Oc1cc(c2ccc(cc2)c3[nH]nnn3)c(nc1O)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)c4[nH]nnn4

IUPAC InChI

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

IUPAC InChI key

WACGMDCXKWKGHR-UHFFFAOYSA-N
21A

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

2013-08-14

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned