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BioLiP

PDB CCD ID: TK9
Number of entries in BioLiP: 3
Chemical formula: C21 H22 F3 N O4
InChI: InChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t14-/m1/s1
InChIKey: VPAHYLNIDWFBPW-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
CACTVS 3.385CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O
OpenEye OEToolkits 2.0.7CCC(Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O
Name:(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
ChEMBL: CHEMBL5077503
ZINC: ZINC000575440733
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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