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BioLiP

PDB CCD ID: HW3
Number of entries in BioLiP: 2
Chemical formula: C26 H25 F2 N O5
InChI: InChI=1S/C26H25F2NO5/c1-3-18(26(31)32)12-16-4-10-23(33-2)21(13-16)25(30)29-15-17-5-11-24(22(28)14-17)34-20-8-6-19(27)7-9-20/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t18-/m0/s1
InChIKey: FKBICARWJMAAKA-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(Cc1ccc(c(c1)C(=O)NCc2ccc(c(c2)F)Oc3ccc(cc3)F)OC)C(=O)O
CACTVS 3.385CC[C@@H](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@@H](Cc1ccc(c(c1)C(=O)NCc2ccc(c(c2)F)Oc3ccc(cc3)F)OC)C(=O)O
CACTVS 3.385CC[CH](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O
Name:(2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic 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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