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BioLiP Library

PDB CCD ID: VPD
Number of entries in BioLiP: 4
Chemical formula: C19 H29 Cl N5 O9 P
InChI: InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1
InChIKey: BQCRMLSBGAKPFW-RTPDKIPNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCC(CO)(OCC1C(C(C(O1)n2c3c(cn2)c(nc(n3)Cl)NC4CCCC4)O)O)P(=O)(O)O
CACTVS 3.385COC[C@](CO)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O
ACDLabs 12.01C(CO)(OCC1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4)O)O)(COC)P(=O)(O)O
CACTVS 3.385COC[C](CO)(OC[CH]1O[CH]([CH](O)[CH]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O
OpenEye OEToolkits 2.0.7COC[C@](CO)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(cn2)c(nc(n3)Cl)NC4CCCC4)O)O)P(=O)(O)O
Name:6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
OP-0105244
ChEMBL: CHEMBL4764985
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)(download the PDF file).
  • 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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