BioLiP

PDB

BioLiP

PDB CCD ID:

XT8

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O6 S2

InChI:

InChI=1S/C15H18N2O6S2/c1-15(2)10(14(22)23)17-12(25-15)8(5-18)16-11(19)9(13(20)21)7-3-4-24-6-7/h3-6,8-10,12,17H,1-2H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,10+,12-/m1/s1

InChIKey:

GQZADNJRZOHJDT-MWGHHZFTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccsc2)C(=O)O)C(=O)O)C
CACTVS 3.385	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](C(O)=O)c2cscc2)C=O
CACTVS 3.385	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2cscc2)C=O
OpenEye OEToolkits 2.0.7	CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccsc2)C(=O)O)C(=O)O)C
ACDLabs 12.01	C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2SC(C(C(O)=O)N2)(C)C

Name:

(2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
ticarcillin

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).