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BioLiP

PDB CCD ID: GKY
Number of entries in BioLiP: 3
Chemical formula: C23 H33 N O2
InChI: InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(c(c1)OCCc2ccccc2)OC)CCN(CCC)CCC
OpenEye OEToolkits 2.0.6CCCN(CCC)CCc1ccc(c(c1)OCCc2ccccc2)OC
CACTVS 3.385CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Name:N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine
ChEMBL: CHEMBL190883
ZINC: ZINC000000598622
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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