SEQ2FUN

BioLiP

PDB CCD ID: 0RM
Number of entries in BioLiP: 4
Chemical formula: C17 H22 N2 O7 S
InChI: InChI=1S/C17H22N2O7S/c1-17(2)12(16(23)24)19-14(27-17)11(15(21)22)18-13(20)10-8(25-3)6-5-7-9(10)26-4/h5-7,11-12,14,19H,1-4H3,(H,18,20)(H,21,22)(H,23,24)/t11-,12-,14+/m0/s1
InChIKey: JTBCYLJHKDNILB-SGMGOOAPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
CACTVS 3.370COc1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O
CACTVS 3.370COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O
Name:(2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
METHICILLIN, hydroxylated form
ZINC: ZINC000095921041
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).