SEQ2FUN

BioLiP

PDB CCD ID: CIA
Number of entries in BioLiP: 3
Chemical formula: C22 H19 N3 O4
InChI: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
CACTVS 3.341CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O
OpenEye OEToolkits 1.5.0CN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3C2c5ccc6c(c5)OCO6
CACTVS 3.341CN1CC(=O)N2[CH](Cc3c([nH]c4ccccc34)[CH]2c5ccc6OCOc6c5)C1=O
ACDLabs 10.04O=C1N(C)CC(=O)N6C1Cc3c2ccccc2nc3C6c4ccc5OCOc5c4
Name:6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE;
TADALAFIL;
CIALIS
ChEMBL: CHEMBL779
DrugBank: DB00820
ZINC: ZINC000003993855
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).