Chemical Components in the PDB

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X56 : Summary

Code

X56

One-letter code

X

Molecule name

(6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula

C14 H14 N8 O4 S3

Formal charge

0

Molecular weight

454.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1sc(SCC2=C(N3[CH](SC2)[CH](NC(=O)Cn4cnnn4)C3=O)C(O)=O)nn1
SMILES OpenEye OEToolkits 2.0.7 Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(O)=O)nn1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O

IUPAC InChI

InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1

IUPAC InChI key

MLYYVTUWGNIJIB-BXKDBHETSA-N
X56

wwPDB Information

Atom count

43 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-30

Last modified at

2024-08-02

Status

Released

Obsoleted

Not Assigned