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BioLiP

PDB CCD ID: C0K
Number of entries in BioLiP: 2
Chemical formula: C11 H14 F2 N O5 P
InChI: InChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)/t10-/m0/s1
InChIKey: IZWIBRNXHRUNKD-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)[P](O)(O)=O
ACDLabs 12.01Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(O)O
CACTVS 3.370CN(O)C(=O)CC[CH](c1ccc(F)c(F)c1)[P](O)(O)=O
OpenEye OEToolkits 1.7.0CN(C(=O)CCC(c1ccc(c(c1)F)F)P(=O)(O)O)O
OpenEye OEToolkits 1.7.0CN(C(=O)CC[C@@H](c1ccc(c(c1)F)F)P(=O)(O)O)O
Name:{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
ZINC: ZINC000072116317
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)(download the PDF file).
  • 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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