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BioLiP

PDB CCD ID: T4L
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N8 O
InChI: InChI=1S/C19H28N8O/c1-11(2)14-8-16(26-25-14)22-17-13-9-20-27-18(13)24-19(23-17)21-15(10-28)12-6-4-3-5-7-12/h8-9,11-12,15,28H,3-7,10H2,1-2H3,(H4,20,21,22,23,24,25,26,27)/t15-/m0/s1
InChIKey: ISQKTZJQIVTQSH-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cc(n[nH]1)Nc2c3cn[nH]c3nc(n2)NC(CO)C4CCCCC4
OpenEye OEToolkits 2.0.7CC(C)c1cc(n[nH]1)Nc2c3cn[nH]c3nc(n2)N[C@@H](CO)C4CCCCC4
CACTVS 3.385CC(C)c1[nH]nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc4[nH]ncc24)c1
ACDLabs 12.01CC(C)c1cc(Nc2nc(NC(CO)C3CCCCC3)nc3[NH]ncc23)n[NH]1
CACTVS 3.385CC(C)c1[nH]nc(Nc2nc(N[CH](CO)C3CCCCC3)nc4[nH]ncc24)c1
Name:(2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol
ZINC: ZINC000169702559
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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