SEQ2FUN

BioLiP

PDB CCD ID: A1IZZ
Number of entries in BioLiP: 2
Chemical formula: C21 H28 Cl N5 O9 P2
InChI: InChI=1S/C21H28ClN5O9P2/c1-2-8-26(9-13-6-4-3-5-7-13)18-15-19(25-21(22)24-18)27(11-23-15)20-17(29)16(28)14(36-20)10-35-38(33,34)12-37(30,31)32/h3-7,11,14,16-17,20,28-29H,2,8-10,12H2,1H3,(H,33,34)(H2,30,31,32)/t14-,16-,17-,20-/m1/s1
InChIKey: YGTUYBSXPYTNNM-WVSUBDOOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]4O
CACTVS 3.385CCCN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[CH]4O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]4O
OpenEye OEToolkits 2.0.7CCCN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O
OpenEye OEToolkits 2.0.7CCCN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)-propyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic 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).