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BioLiP

PDB CCD ID: 2D8
Number of entries in BioLiP: 3
Chemical formula: C6 H14 N O4 P
InChI: InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
InChIKey: XXVGIEKADYFHOF-WHFBIAKZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N)[P](O)(=O)C[CH](C)C(O)=O
ACDLabs 12.01O=P(O)(C(N)C)CC(C(=O)O)C
CACTVS 3.385C[C@@H](N)[P](O)(=O)C[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.6C[C@@H](CP(=O)([C@@H](C)N)O)C(=O)O
OpenEye OEToolkits 1.7.6CC(CP(=O)(C(C)N)O)C(=O)O
Name:(2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
ChEMBL: CHEMBL3350233
ZINC: ZINC000000024584
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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