SEQ2FUN

BioLiP

PDB CCD ID: A1JCH
Number of entries in BioLiP: 2
Chemical formula: C20 H29 Cl N9 O9 P
InChI: InChI=1S/C20H29ClN9O9P/c21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t12-,14-,15-,18-,20+/m1/s1
InChIKey: WQAMOSWUARUEOH-GGBXQBQZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C](COCc1[nH]nnn1)(OC[CH]2O[CH]([CH](O)[CH]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O
CACTVS 3.385OC[C@](COCc1[nH]nnn1)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1c2c(nc(nc2n(n1)C3C(C(C(O3)COC(CO)(COCc4[nH]nnn4)P(=O)(O)O)O)O)Cl)NC5CCCC5
OpenEye OEToolkits 2.0.7c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[C@](CO)(COCc4[nH]nnn4)P(=O)(O)O)O)O)Cl)NC5CCCC5
Name:[(2~{S})-2-[[(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]methoxy]-1-oxidanyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
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).