SEQ2FUN

BioLiP

PDB CCD ID: KIF
Number of entries in BioLiP: 9
Chemical formula: C8 H12 N2 O6
InChI: InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1
InChIKey: OIURYJWYVIAOCW-PQMKYFCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=O)C(=O)N12
ACDLabs 10.04O=C1C(=O)NC2N1C(C(O)C(O)C2O)CO
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2NC(=O)C(=O)N12
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O
Name:KIFUNENSINE
ChEMBL: CHEMBL1233851
DrugBank: DB02742
ZINC: ZINC000003795857
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).