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BioLiP

PDB CCD ID: JCW
Number of entries in BioLiP: 20
Chemical formula: C17 H17 F N4 O
InChI: InChI=1S/C17H17FN4O/c18-16-13(15-6-9(17(19)23)3-4-20-15)5-10(8-21-16)12-7-11-1-2-14(12)22-11/h3-6,8,11-12,14,22H,1-2,7H2,(H2,19,23)/t11-,12+,14+/m0/s1
InChIKey: FQBYLVVJPBRDCG-OUCADQQQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
OpenEye OEToolkits 2.0.7c1cnc(cc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4
OpenEye OEToolkits 2.0.7c1cnc(cc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
CACTVS 3.385NC(=O)c1ccnc(c1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
Name:2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
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)(download the PDF file).
  • 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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