SEQ2FUN

BioLiP

PDB CCD ID: A1AG2
Number of entries in BioLiP: 1
Chemical formula: C26 H24 F I N6 O4 S
InChI: InChI=1S/C26H24FIN6O4S/c27-17-4-3-15(23(36)16(17)11-35)10-33-5-1-2-14(8-33)9-34-25-22(24(29)30-12-31-25)32-26(34)39-21-7-20-19(6-18(21)28)37-13-38-20/h3-4,6-7,11-12,14,36H,1-2,5,8-10,13H2,(H2,29,30,31)/t14-/m0/s1
InChIKey: KTMOYNRHBABLKL-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6)O)C=O)F
ACDLabs 12.01Fc1ccc(CN2CCCC(C2)Cn2c3ncnc(N)c3nc2Sc2cc3OCOc3cc2I)c(O)c1C=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1CN2CCC[C@@H](C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6)O)C=O)F
CACTVS 3.385Nc1ncnc2n(C[CH]3CCCN(C3)Cc4ccc(F)c(C=O)c4O)c(Sc5cc6OCOc6cc5I)nc12
CACTVS 3.385Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4ccc(F)c(C=O)c4O)c(Sc5cc6OCOc6cc5I)nc12
Name:3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}-6-fluoro-2-hydroxybenzaldehyde
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).