SEQ2FUN

BioLiP

PDB CCD ID: FY0
Number of entries in BioLiP: 0
Chemical formula: C12 H16 N O7 P
InChI: InChI=1S/C12H16NO7P/c1-13-11(14)7-9(12(15)16)6-8-2-4-10(5-3-8)20-21(17,18)19/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-/m0/s1
InChIKey: IDTVHJPHANVLIO-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)O
CACTVS 3.352CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O
CACTVS 3.352CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O
OpenEye OEToolkits 1.7.0CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)O
Name:(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoic acid
ZINC: ZINC000098208909
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).