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BioLiP

PDB CCD ID: QL4
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N2 O8 P
InChI: InChI=1S/C19H23N2O8P/c1-13-19(24)17(14(9-20-13)11-29-30(25,26)27)10-21-15(7-8-18(22)23)12-28-16-5-3-2-4-6-16/h2-6,9-10,15,24H,7-8,11-12H2,1H3,(H,22,23)(H2,25,26,27)/b21-10+/t15-/m0/s1
InChIKey: HMMHDPPNPMIPCH-LKKXKRCMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCC(=O)O)COc2ccccc2)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCC(=O)O)COc2ccccc2)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC(O)=O)COc2ccccc2)c1O
ACDLabs 12.01N(=C/c1c(c(ncc1COP(O)(O)=O)C)O)\C(COc2ccccc2)CCC(=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC(O)=O)COc2ccccc2)c1O
Name:(4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic 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).
  • 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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