Chemical Components in the PDB

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1TE : Summary

Code

1TE

One-letter code

X

Molecule name

TEBIPENEM

Synonyms

(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.7.6 (2S,3R,4R,5S,6S)-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Formula

C16 H21 N3 O4 S2

Formal charge

0

Molecular weight

383.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C4N1C(=O)C(C(O)C)C1C(C)C4SC3CN(c2nccs2)C3
SMILES CACTVS 3.385 C[CH](O)[CH]1[CH]2[CH](C)[CH](SC3CN(C3)c4sccn4)[CH](N2C1=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1C2C(C(=O)N2C(C1SC3CN(C3)c4nccs4)C(=O)O)C(C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)[C@@H](SC3CN(C3)c4sccn4)[C@@H](N2C1=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1[C@@H]2[C@H](C(=O)N2[C@H]([C@@H]1SC3CN(C3)c4nccs4)C(=O)O)[C@@H](C)O

IUPAC InChI

InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h3-4,7-13,20H,5-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-,12-,13-/m1/s1

IUPAC InChI key

YKLAKHLDAXNBOF-IOJHDDLYSA-N
1TE

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-09

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned