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BioLiP

PDB CCD ID: P3F
Number of entries in BioLiP: 2
Chemical formula: C18 H18 F3 N4 O7 P
InChI: InChI=1S/C18H18F3N4O7P/c1-10-16(27)13(11(6-22-10)9-32-33(29,30)31)7-24-25-15(26)8-23-17(28)12-4-2-3-5-14(12)18(19,20)21/h2-7,27H,8-9H2,1H3,(H,23,28)(H,25,26)(H2,29,30,31)/b24-7+
InChIKey: MCLYFEQPXXDFPI-HCBMXOAHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(=O)CNC(=O)c2ccccc2C(F)(F)F)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\NC(=O)CNC(=O)c2ccccc2C(F)(F)F)O
ACDLabs 10.04FC(F)(F)c1ccccc1C(=O)NCC(=O)N/N=C/c2c(cnc(c2O)C)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O
Name:PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFLUOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRIDIN-3-YLMETHYL)ESTER
ZINC: ZINC000058660309
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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