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BioLiP

PDB CCD ID: 5YS
Number of entries in BioLiP: 8
Chemical formula: C20 H25 N3 O2
InChI: InChI=1S/C20H25N3O2/c1-15(18-4-3-5-19(14-18)25-2)22-20(24)23-12-8-17(9-13-23)16-6-10-21-11-7-16/h3-7,10-11,14-15,17H,8-9,12-13H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKey: TUPUYLLHTGZRRB-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)[CH](C)NC(=O)N2CCC(CC2)c3ccncc3
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)OC)NC(=O)N2CCC(CC2)c3ccncc3
OpenEye OEToolkits 2.0.7C[C@H](c1cccc(c1)OC)NC(=O)N2CCC(CC2)c3ccncc3
CACTVS 3.385COc1cccc(c1)[C@@H](C)NC(=O)N2CCC(CC2)c3ccncc3
Name:~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide
ChEMBL: CHEMBL5171140
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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