BioLiP

PDB

BioLiP

PDB CCD ID:

7EP

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O6 S

InChI:

InChI=1S/C17H22N2O6S/c1-17(2)13(16(22)23)19-15(26-17)9(8-20)18-14(21)12-10(24-3)6-5-7-11(12)25-4/h5-9,13,15,19H,1-4H3,(H,18,21)(H,22,23)/t9-,13+,15-/m1/s1

InChIKey:

SKOKQNRJVBPEBM-ZDBHGNHJSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cccc(OC)c1C(=O)N[CH](C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2
OpenEye OEToolkits 1.7.6	CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
OpenEye OEToolkits 1.7.6	CC1(C(NC(S1)C(C=O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
ACDLabs 12.01	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
CACTVS 3.370	COc1cccc(OC)c1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2

Name:

(2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
methicillin, bound form

ZINC:

ZINC000095921042

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).