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BioLiP

PDB CCD ID: 15G
Number of entries in BioLiP: 4
Chemical formula: C20 H17 F2 N3 O3
InChI: InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
InChIKey: GMIKNOQZLHKCFH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(c(c4)F)F
CACTVS 3.370COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3
ACDLabs 12.01Fc4ccc(OCc3ncc(OC)c(c2cc1C(=O)NCCc1n2)c3)cc4F
Name:2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
ChEMBL: CHEMBL2203563
ZINC: ZINC000095558235
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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