Chemical Components in the PDB

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1QL : Summary

Code

1QL

One-letter code

X

Molecule name

(2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Synonyms

Cefoxitin, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 (2R)-5-(aminocarbonyloxymethyl)-2-[(1S)-1-methoxy-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Formula

C16 H19 N3 O7 S2

Formal charge

0

Molecular weight

429.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(OC)(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)COC(=O)N
SMILES CACTVS 3.370 CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2NC(=C(COC(N)=O)CS2)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 COC(C=O)(C1NC(=C(CS1)COC(=O)N)C(=O)O)NC(=O)Cc2cccs2
Canonical SMILES CACTVS 3.370 CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@@H]2NC(=C(COC(N)=O)CS2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@@](C=O)([C@@H]1NC(=C(CS1)COC(=O)N)C(=O)O)NC(=O)Cc2cccs2

IUPAC InChI

InChI=1S/C16H19N3O7S2/c1-25-16(8-20,19-11(21)5-10-3-2-4-27-10)14-18-12(13(22)23)9(7-28-14)6-26-15(17)24/h2-4,8,14,18H,5-7H2,1H3,(H2,17,24)(H,19,21)(H,22,23)/t14-,16+/m1/s1

IUPAC InChI key

IYZWSAWEHPQLHS-ZBFHGGJFSA-N
1QL

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned