1TE

TEBIPENEM

Created:	2014-05-09
Last modified:	2021-03-13

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1 entries where 1TE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	6
Bond Count	49
Aromatic Bond Count	5

2D diagram of 1TE

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Chemical Component Summary
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 Name (OpenEye OEToolkits)	(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
Molecular Weight	383.486
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	YKLAKHLDAXNBOF-IOJHDDLYSA-N

Related Resource References

Resource Name	Reference
PubChem	137347991

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.