SEQ2FUN

BioLiP

PDB CCD ID: WDW
Number of entries in BioLiP: 2
Chemical formula: C15 H16 N2 O
InChI: InChI=1S/C15H16N2O/c1-11-5-6-13-12(9-11)10-14(16-13)15(18)17-7-3-2-4-8-17/h2-3,5-6,9-10,16H,4,7-8H2,1H3
InChIKey: QRPYFEVBXZYSAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3
ACDLabs 12.01O=C(c2cc1cc(ccc1n2)C)N3CC=CCC3
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC=CC3
Name:3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone
ChEMBL: CHEMBL2413862
ZINC: ZINC000096282478
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).