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BioLiP

PDB CCD ID: 5T0
Number of entries in BioLiP: 1
Chemical formula: C20 H31 N3 O
InChI: InChI=1S/C20H31N3O/c1-21-16-18-4-7-19(8-5-18)22-14-10-17(11-15-22)6-9-20(24)23-12-2-3-13-23/h4-5,7-8,17,21H,2-3,6,9-16H2,1H3
InChIKey: VOLHWJLFFDGPRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.4		CNCc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3
Name:3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one
ZINC: ZINC000263621134
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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