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BioLiP

PDB CCD ID: A1IJ5
Number of entries in BioLiP: 1
Chemical formula: C33 H32 N8 O3
InChI: InChI=1S/C33H32N8O3/c1-20(41-32-28(31(34)36-19-37-32)29(38-41)23-15-24(42)17-35-16-23)30-27(25-8-3-4-9-26(25)33(43)44-30)22-7-5-6-21(14-22)18-40-12-10-39(2)11-13-40/h3-9,14-17,19-20,42H,10-13,18H2,1-2H3,(H2,34,36,37)/t20-/m0/s1
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1=C(c2ccccc2C(=O)O1)c3cccc(c3)CN4CCN(CC4)C)n5c6c(c(n5)c7cc(cnc7)O)c(ncn6)N
CACTVS 3.385C[C@H](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(c5cccc(CN6CCN(C)CC6)c5)c7ccccc7C(=O)O4
OpenEye OEToolkits 2.0.7C[C@@H](C1=C(c2ccccc2C(=O)O1)c3cccc(c3)CN4CCN(CC4)C)n5c6c(c(n5)c7cc(cnc7)O)c(ncn6)N
CACTVS 3.385C[CH](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(c5cccc(CN6CCN(C)CC6)c5)c7ccccc7C(=O)O4
Name:3-[(1S)-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-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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