SEQ2FUN

BioLiP

PDB CCD ID: J01
Number of entries in BioLiP: 19
Chemical formula: C8 H9 N O5
InChI: InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKey: HZZVJAQRINQKSD-PBFISZAISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O
CACTVS 3.341OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O
OpenEye OEToolkits 1.5.0C1C2N(C1=O)C(C(=CCO)O2)C(=O)O
CACTVS 3.341OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
ACDLabs 10.04O=C2N1C(C(/OC1C2)=C/CO)C(=O)O
Name:(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
CLAVULANIC ACID
ChEMBL: CHEMBL777
DrugBank: DB00766
ZINC: ZINC000003830569
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).