SEQ2FUN

BioLiP

PDB CCD ID: WN6
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N O4 P
InChI: InChI=1S/C13H20NO4P/c1-10(14)19(17,18)9-12(13(15)16)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1
InChIKey: CTQZPTWALRVXQN-ZYHUDNBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.6CC(N)P(=O)(CC(CCc1ccccc1)C(=O)O)O
ACDLabs 12.01O=C(O)C(CCc1ccccc1)CP(=O)(O)C(N)C
CACTVS 3.385C[C@H](N)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H](N)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)O
Name:(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
ZINC: ZINC000029474289
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).