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BioLiP Library

PDB CCD ID: 6HL
Number of entries in BioLiP: 2
Chemical formula: C23 H22 N6 O
InChI: InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1
InChIKey: WAJKANXMXJLTKT-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[CH]5CCCN(C5)C(=O)C=C
CACTVS 3.385Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[C@@H]5CCCN(C5)C(=O)C=C
OpenEye OEToolkits 2.0.4C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N
ACDLabs 12.01c12ncnc(c1c(nn2C3CN(C([C@H]=C)=O)CCC3)c5c4ccccc4ccc5)N
OpenEye OEToolkits 2.0.4C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N
Name:(R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
ChEMBL: CHEMBL4095447
ZINC: ZINC000584904896
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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