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BioLiP

PDB CCD ID: 00F
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N O4 P
InChI: InChI=1S/C12H18NO4P/c1-9(12(14)15)8-18(16,17)11(13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1
InChIKey: SMNGNHRXUGKQDP-MWLCHTKSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](C[P](O)(=O)[CH](N)Cc1ccccc1)C(O)=O
ACDLabs 12.01O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1
OpenEye OEToolkits 1.7.0CC(CP(=O)(C(Cc1ccccc1)N)O)C(=O)O
OpenEye OEToolkits 1.7.0C[C@H](C[P@](=O)([C@H](Cc1ccccc1)N)O)C(=O)O
CACTVS 3.370C[C@H](C[P](O)(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Name:(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
ZINC: ZINC000098207721
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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