SEQ2FUN

BioLiP

PDB CCD ID: A1JCF
Number of entries in BioLiP: 2
Chemical formula: C20 H23 Cl N6 O9 P2
InChI: InChI=1S/C20H23ClN6O9P2/c1-26(12-7-6-10-4-2-3-5-11(10)12)17-14-18(23-20(21)22-17)27(25-24-14)19-16(29)15(28)13(36-19)8-35-38(33,34)9-37(30,31)32/h2-7,12-13,15-16,19,28-29H,8-9H2,1H3,(H,33,34)(H2,30,31,32)/t12-,13+,15+,16+,19+/m0/s1
InChIKey: UKEIIBAXICGCEM-BPAMBQHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c2c(nc(n1)Cl)n(nn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)C4C=Cc5c4cccc5
CACTVS 3.385CN([CH]1C=Cc2ccccc12)c3nc(Cl)nc4n(nnc34)[CH]5O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]5O
OpenEye OEToolkits 2.0.7CN(c1c2c(nc(n1)Cl)n(nn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)[C@H]4C=Cc5c4cccc5
CACTVS 3.385CN([C@H]1C=Cc2ccccc12)c3nc(Cl)nc4n(nnc34)[C@@H]5O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]5O
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-[5-chloranyl-7-[[(1~{S})-1~{H}-inden-1-yl]-methyl-amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-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).