Chemical Components in the PDB

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H1F : Summary

Code

H1F

One-letter code

X

Molecule name

5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

Formula

C19 H21 N3 O3 S

Formal charge

0

Molecular weight

371.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[CH]2CC(=NN2C(N)=S)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)C2CC(=NN2C(=S)N)c3ccccc3
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[C@@H]2CC(=NN2C(N)=S)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)C2CC(=NN2C(=S)N)c3ccccc3

IUPAC InChI

InChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26)

IUPAC InChI key

GONIBFCARADPAC-UHFFFAOYSA-N
H1F

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-20

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned