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BioLiP Library

PDB CCD ID: A7C
Number of entries in BioLiP: 0
Chemical formula: C18 H20 Br N8 O7 P
InChI: InChI=1S/C18H20BrN8O7P/c19-8-1-3-9(4-2-8)26-5-10(23-25-26)13-12-16(20)21-7-22-17(12)27(24-13)18-15(29)14(28)11(34-18)6-33-35(30,31)32/h1-5,7,11,14-15,18,28-32,35H,6H2,(H2,20,21,22)/t11-,14-,15-,18-/m1/s1
InChIKey: KXENPULOVKGSQX-XKLVTHTNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1n2cc(nn2)c3c4c(ncnc4n(n3)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(O)(O)O)O)O)N)Br
CACTVS 3.385Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c12)[CH]5O[CH](CO[PH](O)(O)O)[CH](O)[CH]5O
CACTVS 3.385Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c12)[C@@H]5O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]5O
ACDLabs 12.01C5(n4c1ncnc(c1c(c2nnn(c2)c3ccc(cc3)Br)n4)N)OC(C(C5O)O)COP(O)(O)O
OpenEye OEToolkits 2.0.6c1cc(ccc1n2cc(nn2)c3c4c(ncnc4n(n3)C5C(C(C(O5)COP(O)(O)O)O)O)N)Br
Name:3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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