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BioLiP

PDB CCD ID: A1APR
Number of entries in BioLiP: 1
Chemical formula: C23 H23 F N8 O
InChI: InChI=1S/C23H23FN8O/c1-12-16(8-27-10-18(12)25)15-5-13-6-19(28-9-17(13)23(26)22(15)24)29-20-7-14-3-4-31(2)21(33)11-32(14)30-20/h5-10H,3-4,11,25-26H2,1-2H3,(H,28,29,30)
InChIKey: HNDWYDROIWJNET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cncc1N)c2cc3cc(ncc3c(c2F)N)Nc4cc5n(n4)CC(=O)N(CC5)C
CACTVS 3.385CN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cncc(N)c5C)nn2CC1=O
ACDLabs 12.01Cc1c(N)cncc1c1cc2cc(ncc2c(N)c1F)Nc1cc2CCN(C)C(=O)Cn2n1
Name:(9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-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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