SEQ2FUN

BioLiP

PDB CCD ID: YT1
Number of entries in BioLiP: 4
Chemical formula: C24 H38 N2 O
InChI: InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/t20-/m1/s1
InChIKey: PHRCDWVPTULQMT-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc2c1CCC[C@@H]2CCCN3CCN(CC3)C4CCCCC4
CACTVS 3.385COc1cccc2[C@@H](CCCN3CCN(CC3)C4CCCCC4)CCCc12
CACTVS 3.385COc1cccc2[CH](CCCN3CCN(CC3)C4CCCCC4)CCCc12
OpenEye OEToolkits 2.0.7COc1cccc2c1CCCC2CCCN3CCN(CC3)C4CCCCC4
ACDLabs 12.01COc1cccc2c1CCCC2CCCN1CCN(CC1)C1CCCCC1
Name:PB28;
1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine
ChEMBL: CHEMBL73854
ZINC: ZINC000022931094
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).