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BioLiP

PDB CCD ID: 2QH
Number of entries in BioLiP: 1
Chemical formula: C25 H22 F3 N5 O
InChI: InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32)/t25-/m1/s1
InChIKey: YGQLOGGNUHAJMB-RUZDIDTESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc2ccc(cc2c1cccnc1)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccc(OC)c(c5)C
CACTVS 3.385COc1ccc(cc1C)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5cccnc5
CACTVS 3.385COc1ccc(cc1C)[C]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5cccnc5
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)[C@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(c(c4)c5cccnc5)F
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)C2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(c(c4)c5cccnc5)F
Name:(8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
ZINC: ZINC000073313174
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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