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BioLiP

PDB CCD ID: H8Z
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N6 O
InChI: InChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1
InChIKey: XXFDMGXYEIKFNZ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O)C=C
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCCC(C1)n2c3c(c(n2)C#C)c(ncn3)N
CACTVS 3.385Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(C3)C(=O)C=C
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)C#C)c(ncn3)N
Name:1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
ChEMBL: CHEMBL4071151
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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