The Biofilms Structural Database
Name
6-fluoroanthraniloyl-AMP
Molecular Weight
484.33
Isomeric SMILES
Nc1cccc(F)c1C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Formula
C17H18FN6O8P
Identifiers
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-azanyl-6-fluoranyl-benzoate
Formal Charge
0
InChI
InChI=1S/C17H18FN6O8P/c18-7-2-1-3-8(19)10(7)17(27)32-33(28,29)30-4-9-12(25)13(26)16(31-9)24-6-23-11-14(20)21-5-22-15(11)24/h1-3,5-6,9,12-13,16,25-26H,4,19H2,(H,28,29)(H2,20,21,22)/t9-,12-,13-,16-/m1/s1
Atom Count
51
InChIKey
IWRUVECWXLGDCT-RVXWVPLUSA-N
PDB codes
5OE6
Type
NON-POLYMER
Chiral Atom Count
4
Chiral Atoms
C16, C18, C7, C9
Bond Count
54
Aromatic Bond Count
16
Leaving Atoms
n/a