BioLiP

PDB

BioLiP

PDB CCD ID:

TJ7

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O7 S2

InChI:

InChI=1S/C16H20N2O7S2/c1-15(2)10(13(23)24)17-14(27-15)16(7-19,25-3)18-11(20)9(12(21)22)8-4-5-26-6-8/h4-7,9-10,14,17H,1-3H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,14-,16+/m1/s1

InChIKey:

DGNYADVSOUQAEQ-LCFNMQHZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C](NC(=O)[CH](C(O)=O)c1cscc1)(C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2
CACTVS 3.385	CO[C@@](NC(=O)[C@H](C(O)=O)c1cscc1)(C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2
ACDLabs 12.01	O=CC(OC)(C1SC(C(N1)C(O)=O)(C)C)NC(=O)C(C(O)=O)c2cscc2
OpenEye OEToolkits 2.0.7	CC1(C(NC(S1)C(C=O)(NC(=O)C(c2ccsc2)C(=O)O)OC)C(=O)O)C
OpenEye OEToolkits 2.0.7	CC1([C@@H](N[C@H](S1)[C@@](C=O)(NC(=O)[C@@H](c2ccsc2)C(=O)O)OC)C(=O)O)C

Name:

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

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).