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BioLiP

PDB CCD ID: JTC
Number of entries in BioLiP: 3
Chemical formula: C20 H11 F5 N3 O5 P S
InChI: InChI=1S/C20H11F5N3O5PS/c21-12-13(22)15(24)19(16(25)14(12)23)33-9-1-2-10(8(5-9)3-4-34(30,31)32)35-11-6-26-18-17(11)27-7-28-20(18)29/h1-7,26H,(H,27,28,29)(H2,30,31,32)/b4-3+
InChIKey: IMXBQYQAJSJWFZ-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Oc2c(c(c(c(c2F)F)F)F)F)/C=C/P(=O)(O)O)Sc3c[nH]c4c3N=CNC4=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1Oc2c(c(c(c(c2F)F)F)F)F)C=CP(=O)(O)O)Sc3c[nH]c4c3N=CNC4=O
CACTVS 3.385O[P](O)(=O)C=Cc1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)NC=Nc34
CACTVS 3.385O[P](O)(=O)/C=C/c1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)NC=Nc34
Name:[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-5-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic 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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