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BioLiP

PDB CCD ID: J3N
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N8 O
InChI: InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
InChIKey: BSJLZNJGXVKCML-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N
Name:1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
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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