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BioLiP

PDB CCD ID: 48S
Number of entries in BioLiP: 2
Chemical formula: C12 H18 N O5 P
InChI: InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(8-19(16,17)18)7-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
InChIKey: WSGLUPNSGLKEIM-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)[C@@H](CC(=O)N(C)O)CP(=O)(O)O
ACDLabs 12.01O=P(O)(O)CC(c1ccc(cc1)C)CC(=O)N(O)C
CACTVS 3.385CN(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccc(C)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(CC(=O)N(C)O)CP(=O)(O)O
CACTVS 3.385CN(O)C(=O)C[CH](C[P](O)(O)=O)c1ccc(C)cc1
Name:[(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid
ZINC: ZINC000230570987
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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