SEQ2FUN

BioLiP

PDB CCD ID: P0L
Number of entries in BioLiP: 0
Chemical formula: C14 H22 N O5 P
InChI: InChI=1S/C14H22NO5P/c1-10(2)8-13(15)21(18,19)20-12(14(16)17)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1
InChIKey: NWWDZELTKBSVDG-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(OP(=O)(O)C(N)CC(C)C)Cc1ccccc1
OpenEye OEToolkits 1.7.0CC(C)C[C@H](N)[P@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O
OpenEye OEToolkits 1.7.0CC(C)CC(N)P(=O)(O)OC(Cc1ccccc1)C(=O)O
CACTVS 3.370CC(C)C[C@H](N)[P](O)(=O)O[C@@H](Cc1ccccc1)C(O)=O
CACTVS 3.370CC(C)C[CH](N)[P](O)(=O)O[CH](Cc1ccccc1)C(O)=O
Name:(2S)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid
ZINC: ZINC000098209281
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).