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BioLiP

PDB CCD ID: 1VZ
Number of entries in BioLiP: 1
Chemical formula: C21 H33 N3
InChI: InChI=1S/C21H33N3/c1-2-13-22(12-1)16-9-19-5-7-20(8-6-19)24-17-10-21(11-18-24)23-14-3-4-15-23/h5-8,21H,1-4,9-18H2
InChIKey: JPTZZWFKOIEDMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN2CCCC2)N3CCC(CC3)N4CCCC4
CACTVS 3.385C1CCN(C1)CCc2ccc(cc2)N3CCC(CC3)N4CCCC4
ACDLabs 12.01N4(c1ccc(cc1)CCN2CCCC2)CCC(N3CCCC3)CC4
Name:4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine
ChEMBL: CHEMBL3134131
ZINC: ZINC000095920760
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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