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BioLiP

PDB CCD ID: GQL
Number of entries in BioLiP: 3
Chemical formula: C21 H14 F2 N2 O2
InChI: InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11,26H,1H3/b20-18-
InChIKey: HQMUBYFTZASKLP-ZZEZOPTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)/C(=C/2\C=Nc3c2c(ccn3)c4cc(cc(c4)F)F)/O
OpenEye OEToolkits 1.5.0COc1cccc(c1)C(=C2C=Nc3c2c(ccn3)c4cc(cc(c4)F)F)O
CACTVS 3.341COc1cccc(c1)C(O)=C2C=Nc3nccc(c4cc(F)cc(F)c4)c23
ACDLabs 10.04Fc4cc(c1ccnc2N=CC(\c12)=C(\O)c3cccc(OC)c3)cc(F)c4
CACTVS 3.341COc1cccc(c1)/C(O)=C/2C=Nc3nccc(c4cc(F)cc(F)c4)c/23
Name:(E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
ZINC: ZINC000100035995
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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