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BioLiP

PDB CCD ID: QN7
Number of entries in BioLiP: 1
Chemical formula: C24 H20 F3 N5 O
InChI: InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1
InChIKey: RECVUKARQVUVBY-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cccc(c1F)c2cccc(c2)[C@@]3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5
ACDLabs 12.01Fc1c(OC)cccc1c2cccc(c2)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccncc5
CACTVS 3.385COc1cccc(c1F)c2cccc(c2)[C]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5
OpenEye OEToolkits 1.9.2COc1cccc(c1F)c2cccc(c2)C3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5
CACTVS 3.385COc1cccc(c1F)c2cccc(c2)[C@]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5
Name:(8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE
ChEMBL: CHEMBL3260842
ZINC: ZINC000073294933
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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