BioLiP

PDB

BioLiP

PDB CCD ID:

DH4

Number of entries in BioLiP:

Chemical formula:

C15 H25 N3 O3 S

InChI:

InChI=1S/C15H25N3O3S/c1-15(2)12(14(20)21)17-13(22-15)11(9-19)16-10-18-7-5-3-4-6-8-18/h9-13,17H,3-8H2,1-2H3,(H,20,21)/b16-10+/t11-,12?,13?/m1/s1

InChIKey:

GIESTXBEHWEDNC-XRSRENSCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C(NC(S1)[C@H](C=O)/N=C/N2CCCCCC2)C(=O)O)C
CACTVS 3.370	CC1(C)SC(NC1C(O)=O)[CH](C=O)N=CN2CCCCCC2
OpenEye OEToolkits 1.7.6	CC1(C(NC(S1)C(C=O)N=CN2CCCCCC2)C(=O)O)C
ACDLabs 12.01	O=C(O)C1NC(SC1(C)C)C(/N=C/N2CCCCCC2)C=O
CACTVS 3.370	CC1(C)SC(NC1C(O)=O)[C@@H](C=O)N=CN2CCCCCC2

Name:

2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
Mecillinam, bound form

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).