Chemical Components in the PDB

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HBY : Summary

Code

HBY

One-letter code

X

Molecule name

(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE

Synonyms

HBY 097

Systematic names

ProgramVersionName
ACDLabs 10.04 1-methylethyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate
OpenEye OEToolkits 1.5.0 propan-2-yl (2S)-7-methoxy-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate

Formula

C15 H20 N2 O3 S2

Formal charge

0

Molecular weight

340.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C2Nc1c(cc(OC)cc1)N(C(=O)OC(C)C)C2CSC
SMILES CACTVS 3.341 COc1ccc2NC(=S)[CH](CSC)N(C(=O)OC(C)C)c2c1
SMILES OpenEye OEToolkits 1.5.0 CC(C)OC(=O)N1c2cc(ccc2NC(=S)C1CSC)OC
Canonical SMILES CACTVS 3.341 COc1ccc2NC(=S)[C@H](CSC)N(C(=O)OC(C)C)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)OC(=O)N1c2cc(ccc2NC(=S)[C@@H]1CSC)OC

IUPAC InChI

InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

IUPAC InChI key

GWKIPRVERALPRD-ZDUSSCGKSA-N
HBY

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned