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BioLiP Library

PDB CCD ID: 401
Number of entries in BioLiP: 2
Chemical formula: C21 H21 F4 N O4
InChI: InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKey: BDLLIPYDNFENMY-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O
ACDLabs 10.04FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CC
OpenEye OEToolkits 1.5.0CCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O
CACTVS 3.341CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
Name:(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid;
(S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]-4-methoxybenzyl} butyric acid
ChEMBL: CHEMBL202609
DrugBank: DB07070
ZINC: ZINC000028569243
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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