SEQ2FUN

BioLiP

PDB CCD ID: 9YM
Number of entries in BioLiP: 6
Chemical formula: C14 H24 N3 O8 P
InChI: InChI=1S/C14H24N3O8P/c1-6-11(18)8(7(3-16-6)5-25-26(22,23)24)4-17-10-2-9(15)12(19)14(21)13(10)20/h3,9-10,12-14,17-21H,2,4-5,15H2,1H3,(H2,22,23,24)/t9-,10+,12+,13-,14-/m0/s1
InChIKey: QHLVFXGQUJCQEL-MYALOSSISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(C(C(C2O)O)O)N)O
ACDLabs 12.01OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C(O)C(N)C2)O)O)O)C
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2C[CH](N)[CH](O)[CH](O)[CH]2O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)N)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2C[C@H](N)[C@@H](O)[C@H](O)[C@H]2O)c1O
Name:[4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
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).