Chemical Components in the PDB

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DW9 : Summary

Code

DW9

One-letter code

X

Molecule name

2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol

Formula

C14 H10 N4 O2 S4

Formal charge

0

Molecular weight

394.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc2c(c1O)nc(s2)N)SSc3cc(c4c(c3)sc(n4)N)O
Canonical SMILES CACTVS 3.385 Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc2c(c1O)nc(s2)N)SSc3cc(c4c(c3)sc(n4)N)O

IUPAC InChI

InChI=1S/C14H10N4O2S4/c15-13-17-11-7(19)1-5(3-9(11)21-13)23-24-6-2-8(20)12-10(4-6)22-14(16)18-12/h1-4,19-20H,(H2,15,17)(H2,16,18)

IUPAC InChI key

XDXRDEHCMLKIGN-UHFFFAOYSA-N
DW9

wwPDB Information

Atom count

34 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-13

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned