Chemical Components in the PDB

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9WH : Summary

Code

9WH

One-letter code

X

Molecule name

5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

Formula

C17 H16 Cl F N8 S

Formal charge

0

Molecular weight

418.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N
Canonical SMILES CACTVS 3.385 Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N

IUPAC InChI

InChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25)

IUPAC InChI key

ZALOIVVPVGDBJF-UHFFFAOYSA-N
9WH

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-19

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned