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BioLiP

PDB CCD ID: 0T3
Number of entries in BioLiP: 15
Chemical formula: C14 H13 N3
InChI: InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C#N)C2CCCc3n2cnc3
ACDLabs 12.01N#Cc1ccc(cc1)C3n2cncc2CCC3
CACTVS 3.370N#Cc1ccc(cc1)[C@H]2CCCc3cncn23
OpenEye OEToolkits 1.7.6c1cc(ccc1C#N)[C@H]2CCCc3n2cnc3
CACTVS 3.370N#Cc1ccc(cc1)[CH]2CCCc3cncn23
Name:4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile;
fadrozole
ChEMBL: CHEMBL287677
ZINC: ZINC000001851916
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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