SEQ2FUN

BioLiP

PDB CCD ID: 6NQ
Number of entries in BioLiP: 4
Chemical formula: C10 H16 Br N6 O11 P3
InChI: InChI=1S/C10H16BrN6O11P3/c11-5-7(18)4(1-26-31(24,25)28-30(22,23)16-29(19,20)21)27-10(5)17-3-15-6-8(12)13-2-14-9(6)17/h2-5,7,10,18H,1H2,(H,24,25)(H2,12,13,14)(H4,16,19,20,21,22,23)/t4-,5-,7-,10-/m1/s1
InChIKey: GLCRVGHVCJLAHS-QYYRPYCUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3Br
ACDLabs 12.01c12c(c(N)ncn1)ncn2C3OC(COP(=O)(O)OP(O)(NP(O)(O)=O)=O)C(C3Br)O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)Br)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3Br
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)Br)N
Name:2'-Bromo-2'-deoxyadenosine 5'-[beta,gamma-imide]triphosphoric 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).