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BioLiP

PDB CCD ID: 8QT
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N7 O
InChI: InChI=1S/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-7-6-8-20-9-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13-,15+/m1/s1
InChIKey: SCACHXWSWJBIHG-HIFRSBDPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(C(C)O)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3cccnc3
OpenEye OEToolkits 2.0.6CC[C@@H]([C@@H](C)O)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3cccnc3
CACTVS 3.385CC[CH](Nc1nc(NCc2cccnc2)c3ncn(C(C)C)c3n1)[CH](C)O
CACTVS 3.385CC[C@H](Nc1nc(NCc2cccnc2)c3ncn(C(C)C)c3n1)[C@@H](C)O
Name:(2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;
CCT068127
ChEMBL: CHEMBL1922219
ZINC: ZINC000003939649
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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