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BioLiP

PDB CCD ID: RQ9
Number of entries in BioLiP: 6
Chemical formula: C22 H27 Cl N8 O
InChI: InChI=1S/C22H27ClN8O/c1-4-16(12-32)26-22-27-20(19-21(28-22)30(13-25-19)14(2)3)24-11-17-8-9-31(29-17)18-7-5-6-15(23)10-18/h5-10,13-14,16,32H,4,11-12H2,1-3H3,(H2,24,26,27,28)/t16-/m1/s1
InChIKey: XQOCHZAMFJBROM-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl
Name:(2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
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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