SEQ2FUN

BioLiP

PDB CCD ID: MXL
Number of entries in BioLiP: 0
Chemical formula: C20 H20 N6 O9 S
InChI: InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1
InChIKey: JWCSIUVGFCSJCK-LIUKBUMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)[C@@H](c4ccc(cc4)O)C(=O)O)OC)OC2)C(=O)O
OpenEye OEToolkits 1.7.5Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)C(c4ccc(cc4)O)C(=O)O)OC)OC2)C(=O)O
ACDLabs 10.04O=C2N1C(=C(COC1C2(OC)NC(=O)C(c3ccc(O)cc3)C(=O)O)CSc4nnnn4C)C(=O)O
CACTVS 3.385CO[C]1(NC(=O)[CH](C(O)=O)c2ccc(O)cc2)[CH]3OCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C
CACTVS 3.385CO[C@]1(NC(=O)[C@H](C(O)=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C
Name:MOXALACTAM;
7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
ChEMBL: CHEMBL519374
DrugBank: DB04342
ZINC: ZINC000003831157
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).