SEQ2FUN

BioLiP

PDB CCD ID: OO5
Number of entries in BioLiP: 2
Chemical formula: C16 H23 Cl N5 O7 P
InChI: InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1
InChIKey: IVHVIBKVJIZKOC-RTWAVKEYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c2c(nc(nc2n(n1)C3C(C(C(O3)COCP(=O)(O)O)O)O)Cl)NC4CCCC4
OpenEye OEToolkits 2.0.7c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COCP(=O)(O)O)O)O)Cl)NC4CCCC4
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
ChEMBL: CHEMBL4745473
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).