BioLiP

PDB

BioLiP

PDB CCD ID:

TEB

Number of entries in BioLiP:

Chemical formula:

C16 H23 N3 O4 S2

InChI:

InChI=1S/C16H23N3O4S2/c1-8-12(11(7-20)9(2)21)18-13(15(22)23)14(8)25-10-5-19(6-10)16-17-3-4-24-16/h7-12,18,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-/m1/s1

InChIKey:

PGCJBZBFZXWIGF-CNVPUSNMSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[CH](O)[CH](C=O)[CH]1NC(=C(SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O
CACTVS 3.370	C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O
OpenEye OEToolkits 1.7.6	C[C@@H]1[C@@H](NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)[C@H](C=O)[C@@H](C)O
OpenEye OEToolkits 1.7.6	CC1C(NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)C(C=O)C(C)O
ACDLabs 12.01	O=C(O)C=3NC(C(C=O)C(O)C)C(C=3SC2CN(C1=NCCS1)C2)C

Name:

(4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid;
Tebipenem (open form)

ZINC:

ZINC000103557892

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).