BioLiP

PDB

BioLiP

PDB CCD ID:

A1MCI

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/h7-12,14,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-,14-/m1/s1

InChIKey:

PNZUSXYFVQNLMP-FJBPVTJJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)[CH](C=O)[CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O
CACTVS 3.385	C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O
OpenEye OEToolkits 2.0.7	CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CN(C2)C3=NCCS3
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC2CN(C2)C3=NCCS3

Name:

TEBIPENEM, BOUND FORM;
(2~{S},3~{R},4~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[1-(1,3-thiazolidin-2-yl)azetidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

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).