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BioLiP

PDB CCD ID: B5R
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Cl F4 N2 O3
InChI: InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
InChIKey: SSFVOEAXHZGTRJ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
ACDLabs 10.04Fc2cc(OCC(O)(C(=O)Nc1cc(c(C#N)cc1)C(F)(F)F)C)ccc2Cl
CACTVS 3.341C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
CACTVS 3.341C[C](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0C[C@](COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
Name:(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
ChEMBL: CHEMBL512283
DrugBank: DB07419
ZINC: ZINC000039037278
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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