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BioLiP

PDB CCD ID: 404
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N6 O
InChI: InChI=1S/C19H26N6O/c1-4-14(11-26)21-19-22-16-15(12(2)3)24-25-17(16)18(23-19)20-10-13-8-6-5-7-9-13/h5-9,12,14,26H,4,10-11H2,1-3H3,(H,24,25)(H2,20,21,22,23)/t14-/m1/s1
InChIKey: AOPRHEOJTUWSAR-CQSZACIVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(c2c(nc1NC(CC)CO)c(nn2)C(C)C)NCc3ccccc3
OpenEye OEToolkits 1.7.0CC[C@H](CO)Nc1nc2c(c(n1)NCc3ccccc3)[nH]nc2C(C)C
CACTVS 3.370CC[C@H](CO)Nc1nc(NCc2ccccc2)c3[nH]nc(C(C)C)c3n1
CACTVS 3.370CC[CH](CO)Nc1nc(NCc2ccccc2)c3[nH]nc(C(C)C)c3n1
OpenEye OEToolkits 1.7.0CCC(CO)Nc1nc2c(c(n1)NCc3ccccc3)[nH]nc2C(C)C
Name:(2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino}butan-1-ol
ChEMBL: CHEMBL1738742
ZINC: ZINC000066166057
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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