Chemical Components in the PDB

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JNX : Summary

Code

JNX

One-letter code

X

Molecule name

(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

Synonyms

hydrolysed cefoxitin

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

Formula

C16 H19 N3 O8 S2

Formal charge

0

Molecular weight

445.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[C](NC(=O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 COC(C1N=C(C(CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2cccs2
Canonical SMILES CACTVS 3.385 CO[C@](NC(=O)Cc1sccc1)([C@H]2SC[C@H](COC(N)=O)C(=N2)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@]([C@@H]1N=C([C@H](CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2cccs2

IUPAC InChI

InChI=1S/C16H19N3O8S2/c1-26-16(14(23)24,19-10(20)5-9-3-2-4-28-9)13-18-11(12(21)22)8(7-29-13)6-27-15(17)25/h2-4,8,13H,5-7H2,1H3,(H2,17,25)(H,19,20)(H,21,22)(H,23,24)/t8-,13+,16+/m0/s1

IUPAC InChI key

GMTLEACBDXZSEB-SGEDMPRTSA-N
JNX

wwPDB Information

Atom count

48 (29 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