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BioLiP

PDB CCD ID: F10
Number of entries in BioLiP: 2
Chemical formula: C18 H14 F N3 O
InChI: InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1ccccc1c4nccc(c3cc2C(=O)NCCc2n3)c4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O)F
CACTVS 3.341Fc1ccccc1c2cc(ccn2)c3[nH]c4CCNC(=O)c4c3
Name:2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
ChEMBL: CHEMBL226471
DrugBank: DB07728
ZINC: ZINC000016052794
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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