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BioLiP Library

PDB CCD ID: 96P
Number of entries in BioLiP: 4
Chemical formula: C25 H20 F3 N O12
InChI: InChI=1S/C25H20F3NO12/c26-25(27,28)13-2-1-3-14(8-13)41-24(38)29-9-15(40-23(37)12-6-18(32)21(35)19(33)7-12)10-39-22(36)11-4-16(30)20(34)17(31)5-11/h1-8,15,30-35H,9-10H2,(H,29,38)/t15-/m0/s1
InChIKey: OXWKLJPAKUDPJY-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1cc(cc(O)c1O)C(=O)OC[CH](CNC(=O)Oc2cccc(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3
CACTVS 3.370Oc1cc(cc(O)c1O)C(=O)OC[C@H](CNC(=O)Oc2cccc(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OC(=O)NC[C@@H](COC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OC(=O)NCC(COC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F)F
ACDLabs 12.01FC(F)(F)c3cc(OC(=O)NCC(OC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c2cc(O)c(O)c(O)c2)ccc3
Name:(2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)
ZINC: ZINC000098208613
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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