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BioLiP

PDB CCD ID: AVB
Number of entries in BioLiP: 1
Chemical formula: C11 H14 Br N3 O
InChI: InChI=1S/C11H14BrN3O/c12-9-3-4-10(14-7-9)15-11(16)8-2-1-5-13-6-8/h3-4,7-8,13H,1-2,5-6H2,(H,14,15,16)/t8-/m1/s1
InChIKey: LURZDHQDKHLCGG-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Brc1ccc(NC(=O)[C@@H]2CCCNC2)nc1
OpenEye OEToolkits 2.0.6c1cc(ncc1Br)NC(=O)[C@@H]2CCCNC2
OpenEye OEToolkits 2.0.6c1cc(ncc1Br)NC(=O)C2CCCNC2
CACTVS 3.385Brc1ccc(NC(=O)[CH]2CCCNC2)nc1
Name:(3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide
ZINC: ZINC000034939007
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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