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BioLiP

PDB CCD ID: 5SL
Number of entries in BioLiP: 4
Chemical formula: C20 H21 N7 O
InChI: InChI=1S/C20H21N7O/c1-12-2-4-13(5-3-12)8-17-25-20(28-27-17)14-6-7-15(9-14)24-18-16-10-23-26-19(16)22-11-21-18/h2-5,10-11,14-15H,6-9H2,1H3,(H2,21,22,23,24,26)/t14-,15-/m0/s1
InChIKey: JTKNIJDRSHYXLX-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(Cc2noc(n2)[C@H]3CC[C@@H](C3)Nc4ncnc5[nH]ncc45)cc1
CACTVS 3.385Cc1ccc(Cc2noc(n2)[CH]3CC[CH](C3)Nc4ncnc5[nH]ncc45)cc1
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)Cc2nc(on2)[C@H]3CC[C@@H](C3)Nc4c5cn[nH]c5ncn4
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)Cc2nc(on2)C3CCC(C3)Nc4c5cn[nH]c5ncn4
Name:~{N}-[(1~{S},3~{S})-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
ZINC: ZINC000035792598
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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