SEQ2FUN

BioLiP

PDB CCD ID: DGE
Number of entries in BioLiP: 2
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-ORMWDYAWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O
OpenEye OEToolkits 1.7.6C[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
ACDLabs 12.01O=C(O)C3=NC(C(C=O)C(O)C)C(C)C3SC2CN(C1=NCCS1)C2
OpenEye OEToolkits 1.7.6CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CN(C2)C3=NCCS3
CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O
Name:(2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
TEBIPENEM PRODUCT, BOUND FORM
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).