BioLiP

PDB

BioLiP

PDB CCD ID:

MII

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O6 S

InChI:

InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1

InChIKey:

RJQXTJLFIWVMTO-TYNCELHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C
CACTVS 3.352	COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O
CACTVS 3.352	COc1cccc(OC)c1C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O
OpenEye OEToolkits 1.7.0	CC1(C(N2C(S1)C(C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C

Name:

methicillin

ChEMBL:

CHEMBL575

DrugBank:

DB01603

ZINC:

ZINC000003831070

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).