Chemical Components in the PDB

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YGI : Summary

Code

YGI

One-letter code

X

Molecule name

{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
OpenEye OEToolkits 2.0.7 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanoic acid

Formula

C11 H10 N4 O2 S2

Formal charge

0

Molecular weight

294.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21
SMILES CACTVS 3.385 Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C
Canonical SMILES CACTVS 3.385 Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C

IUPAC InChI

InChI=1S/C11H10N4O2S2/c1-5-6(2)19-10-8(5)9-13-14-11(15(9)4-12-10)18-3-7(16)17/h4H,3H2,1-2H3,(H,16,17)

IUPAC InChI key

LKRSMSJNYWHAHQ-UHFFFAOYSA-N
YGI

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

2023-06-14

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned