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BioLiP Library

PDB CCD ID: A1ALY
Number of entries in BioLiP: 1
Chemical formula: C11 H14 F2 N4
InChI: InChI=1S/C11H14F2N4/c1-6(2)8(9(12)13)17-11-7-3-4-14-10(7)15-5-16-11/h3-6,8-9H,1-2H3,(H2,14,15,16,17)/t8-/m1/s1
InChIKey: GXLCUYJXVMTDDX-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@H](C(F)F)Nc1c2cc[nH]c2ncn1
OpenEye OEToolkits 2.0.7CC(C)C(C(F)F)Nc1c2cc[nH]c2ncn1
CACTVS 3.385CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(F)F
ACDLabs 12.01CC(C)C(Nc1ncnc2[NH]ccc21)C(F)F
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]ccc12)C(F)F
Name:N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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)(download the PDF file).
  • 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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