Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

8BR

Summary
Name:8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
Formula:C10 H13 Br N5 O7 P
Formal charge:0
Formula weight:426.117 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.048-bromoadenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits1.5.0[(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc2nc1c(ncnc1n2C3OC(C(O)C3O)COP(=O)(O)O)N
SMILES_CANONICALCACTVS3.341Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
SMILESCACTVS3.341Nc1ncnc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12
SMILES_CANONICALOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)O)O)O)N
InChIInChI1.03InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKeyInChI1.03DNPIJKNXFSPNNY-UUOKFMHZSA-N

223166

건을2024-07-31부터공개중

PDB statisticsPDBj update infoContact PDBjnumon