BioLiP

PDB

BioLiP

PDB CCD ID:

JO9

Number of entries in BioLiP:

Chemical formula:

C15 H25 N3 O4 S

InChI:

InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1

InChIKey:

PMJUGUXXJDBOJL-SDDRHHMPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2
CACTVS 3.385	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC=O)C(=O)N2CCCCCC2
OpenEye OEToolkits 2.0.7	CC1(C(NC(S1)C(C(=O)N2CCCCCC2)NC=O)C(=O)O)C
OpenEye OEToolkits 2.0.7	CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N2CCCCCC2)NC=O)C(=O)O)C

Name:

(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
mecillinam degradation product

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).