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BioLiP

PDB CCD ID: 76U
Number of entries in BioLiP: 1
Chemical formula: C13 H20 F N2 O7 P
InChI: InChI=1S/C13H20FN2O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7H2,1H3,(H,17,18)(H2,20,21,22)/t10-/m0/s1
InChIKey: QWMIOBWBDTXOII-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CF)CCC(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)CF)O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)CF)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CF)CCC(O)=O)c1O
ACDLabs 12.01c1(c(c(c(C)nc1)O)CNC(CF)CCC(O)=O)COP(O)(O)=O
Name:(4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
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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