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BioLiP

PDB CCD ID: A1LYV
Number of entries in BioLiP: 1
Chemical formula: C17 H13 F3 N2 O6
InChI: InChI=1S/C17H13F3N2O6/c18-17(19,20)28-10-6-4-9(5-7-10)11-2-1-3-12(21-11)15(25)22-13(16(26)27)8-14(23)24/h1-7,13H,8H2,(H,22,25)(H,23,24)(H,26,27)/t13-/m0/s1
InChIKey: TUTOXIPIHTUWDS-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH](NC(=O)c1cccc(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1cccc(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(nc(c1)C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccc(cc2)OC(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(nc(c1)C(=O)NC(CC(=O)O)C(=O)O)c2ccc(cc2)OC(F)(F)F
Name:(2~{S})-2-[[6-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]carbonylamino]butanedioic 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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