SEQ2FUN

BioLiP

PDB CCD ID: 9SN
Number of entries in BioLiP: 4
Chemical formula: C17 H18 F N6 O8 P
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
InChIKey: IWRUVECWXLGDCT-RVXWVPLUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)F)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385Nc1cccc(F)c1C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)F)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385Nc1cccc(F)c1C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
Name:6-fluoroanthraniloyl-AMP

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).