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BioLiP

PDB CCD ID: MII
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C
CACTVS 3.352COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O
CACTVS 3.352COc1cccc(OC)c1C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O
OpenEye OEToolkits 1.7.0CC1(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, Peter L 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).

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