Chemical Components in the PDB

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MXL : Summary

Code

MXL

One-letter code

X

Molecule name

MOXALACTAM

Synonyms

7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R,7R)-7-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (6R,7R)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula

C20 H20 N6 O9 S

Formal charge

0

Molecular weight

520.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1C(=C(COC1C2(OC)NC(=O)C(c3ccc(O)cc3)C(=O)O)CSc4nnnn4C)C(=O)O
SMILES CACTVS 3.385 CO[C]1(NC(=O)[CH](C(O)=O)c2ccc(O)cc2)[CH]3OCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C
SMILES OpenEye OEToolkits 1.7.5 Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)C(c4ccc(cc4)O)C(=O)O)OC)OC2)C(=O)O
Canonical SMILES CACTVS 3.385 CO[C@]1(NC(=O)[C@H](C(O)=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C
Canonical SMILES OpenEye OEToolkits 1.7.5 Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)[C@@H](c4ccc(cc4)O)C(=O)O)OC)OC2)C(=O)O

IUPAC InChI

InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1

IUPAC InChI key

JWCSIUVGFCSJCK-LIUKBUMOSA-N
MXL

wwPDB Information

Atom count

56 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-30

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned