Chemical Components in the PDB

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W9K : Summary

Code

W9K

One-letter code

X

Molecule name

(5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione
OpenEye OEToolkits 2.0.7 (5~{R})-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione

Formula

C13 H11 N O3 S2

Formal charge

0

Molecular weight

293.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1)C1=CC2(CCS1)SC(=O)NC2=O
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C[C]3(CCS2)SC(=O)NC3=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2=CC3(CCS2)C(=O)NC(=O)S3)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C[C@@]3(CCS2)SC(=O)NC3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2=C[C@]3(CCS2)C(=O)NC(=O)S3)O

IUPAC InChI

InChI=1S/C13H11NO3S2/c15-9-3-1-8(2-4-9)10-7-13(5-6-18-10)11(16)14-12(17)19-13/h1-4,7,15H,5-6H2,(H,14,16,17)/t13-/m1/s1

IUPAC InChI key

VJAVMIFSWYAVBZ-CYBMUJFWSA-N
W9K

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned