Chemical Components in the PDB

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JOU : Summary

Code

JOU

One-letter code

X

Molecule name

(2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},5~{R})-2-[(1~{S})-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

Formula

C15 H19 N7 O6 S3

Formal charge

0

Molecular weight

489.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[C](NC(=O)CSCC#N)([CH]1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cn1c(nnn1)SCC2CSC(N=C2C(=O)O)C(C(=O)O)(NC(=O)CSCC#N)OC
Canonical SMILES CACTVS 3.385 CO[C@](NC(=O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(nnn1)SC[C@H]2CS[C@@H](N=C2C(=O)O)[C@@](C(=O)O)(NC(=O)CSCC#N)OC

IUPAC InChI

InChI=1S/C15H19N7O6S3/c1-22-14(19-20-21-22)31-6-8-5-30-12(17-10(8)11(24)25)15(28-2,13(26)27)18-9(23)7-29-4-3-16/h8,12H,4-7H2,1-2H3,(H,18,23)(H,24,25)(H,26,27)/t8-,12-,15-/m1/s1

IUPAC InChI key

VZQGYYZNCGIOGL-AOAMOSOWSA-N
JOU

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-06

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned