BioLiP

PDB

BioLiP

PDB CCD ID:

JNQ

Number of entries in BioLiP:

Chemical formula:

C16 H23 N3 O5 S2

InChI:

InChI=1S/C16H23N3O5S2/c1-7-11(10(8(2)20)14(21)22)18-12(15(23)24)13(7)26-9-5-19(6-9)16-17-3-4-25-16/h7-11,13,20H,3-6H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-,10-,11-,13+/m1/s1

InChIKey:

FOPUWSKGBIXNGQ-NSOMGTDFSA-N

SMILES:

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

Name:

(2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
hydrolysed tebipenem

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).