SEQ2FUN

BioLiP

PDB CCD ID: 5TD
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N3 O
InChI: InChI=1S/C19H25N3O/c20-15-17-3-6-18(7-4-17)21-13-9-16(10-14-21)5-8-19(23)22-11-1-2-12-22/h3-4,6-7,16H,1-2,5,8-14H2
InChIKey: BLOJSAYUWXASOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1C#N)N2CCC(CC2)CCC(=O)N3CCCC3
CACTVS 3.385O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3
Name:4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile
ChEMBL: CHEMBL5624869
ZINC: ZINC000263620274
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).