SEQ2FUN

BioLiP

PDB CCD ID: SU7
Number of entries in BioLiP: 2
Chemical formula: C15 H18 N2 O
InChI: InChI=1S/C15H18N2O/c16-9-6-15(18)17-10-7-14(8-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-8,10-12H2
InChIKey: ZCRMYTZFCMQXHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2CCN(CC2)C(=O)CC#N
CACTVS 3.385O=C(CC#N)N1CCC(CC1)Cc2ccccc2
Name:3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile
ZINC: ZINC000001471450
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).