SEQ2FUN

BioLiP

PDB CCD ID: S7Y
Number of entries in BioLiP: 10
Chemical formula: C17 H18 N4 O
InChI: InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKey: JSWZEAMFRNKZNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O
CACTVS 3.385Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14
Name:alosetron;
5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
ChEMBL: CHEMBL1110
DrugBank: DB00969
ZINC: ZINC000013537284
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).