Chemical Components in the PDB

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HQF : Summary

Code

HQF

One-letter code

X

Molecule name

1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid

Formula

C12 H10 N4 O2 S

Formal charge

0

Molecular weight

274.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cn3ccnc3C(=O)O)sc(n2)N
Canonical SMILES CACTVS 3.385 Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cn3ccnc3C(=O)O)sc(n2)N

IUPAC InChI

InChI=1S/C12H10N4O2S/c13-12-15-8-2-1-7(5-9(8)19-12)6-16-4-3-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)

IUPAC InChI key

AKDVYGWISHGCBY-UHFFFAOYSA-N
HQF

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-27

Last modified at

2022-01-21

Status

Released

Obsoleted

Not Assigned