SEQ2FUN

BioLiP

PDB CCD ID: TIV
Number of entries in BioLiP: 4
Chemical formula: C23 H19 N3 O2
InChI: InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
InChIKey: UCEQXRCJXIVODC-PMACEKPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)c4cn5c6c4cccc6CCC5
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H](C(=O)NC3=O)c4cn5c6c4cccc6CCC5
CACTVS 3.385O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
CACTVS 3.385O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
Name:(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;
Tivantinib
ChEMBL: CHEMBL2103882
DrugBank: DB12200
ZINC: ZINC000100016063
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).