SEQ2FUN

BioLiP

PDB CCD ID: I40
Number of entries in BioLiP: 1
Chemical formula: C20 H19 I N2
InChI: InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)
InChIKey: ZUCWQTWGZGIYPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Ic1cccc(c1)CNc2c4c(nc3c2CCCC3)cccc4
CACTVS 3.341Ic1cccc(CNc2c3CCCCc3nc4ccccc24)c1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCc4cccc(c4)I
Name:9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
DrugBank: DB07940
ZINC: ZINC000006583635
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).