BioLiP

PDB

BioLiP

PDB CCD ID:

JNX

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O8 S2

InChI:

InChI=1S/C16H19N3O8S2/c1-26-16(14(23)24,19-10(20)5-9-3-2-4-28-9)13-18-11(12(21)22)8(7-29-13)6-27-15(17)25/h2-4,8,13H,5-7H2,1H3,(H2,17,25)(H,19,20)(H,21,22)(H,23,24)/t8-,13+,16+/m0/s1

InChIKey:

GMTLEACBDXZSEB-SGEDMPRTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CO[C@]([C@@H]1N=C([C@H](CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2cccs2
OpenEye OEToolkits 2.0.7	COC(C1N=C(C(CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2cccs2
CACTVS 3.385	CO[C@](NC(=O)Cc1sccc1)([C@H]2SC[C@H](COC(N)=O)C(=N2)C(O)=O)C(O)=O
CACTVS 3.385	CO[C](NC(=O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)C(O)=O)C(O)=O

Name:

(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid;
hydrolysed cefoxitin

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).