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BioLiP

PDB CCD ID: NRE
Number of entries in BioLiP: 2
Chemical formula: C20 H23 Br F N3 O2
InChI: InChI=1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1
InChIKey: TWCRHJLMMAYSTE-ZFWWWQNUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC(N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br
CACTVS 3.385COc1c(F)cccc1C(=O)N2C[CH](C)CC[CH]2CNc3ccc(Br)cn3
CACTVS 3.385COc1c(F)cccc1C(=O)N2C[C@@H](C)CC[C@H]2CNc3ccc(Br)cn3
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@H](N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br
Name:[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone
ChEMBL: CHEMBL2413522
ZINC: ZINC000096917227
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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