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BioLiP

PDB CCD ID: 12D
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N8 O16 P2
InChI: InChI=1S/C16H16N8O16P2/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33)/t7-,8-,11-,12-,15-,16-/m1/s1
InChIKey: WYOHYTDXVJMKHS-BENPRDFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)C5=CC([N+]([O-])=O)=CC([N+]([O-])=O)C35OC4C(OC(n1c2ncnc(N)c2nc1)C4O3)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[C@@]5(O4)[C@@H](C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)[CH](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OC5(O4)C(C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)[C@@H](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Name:2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate)
ZINC: ZINC000195770735
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).
  • 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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