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BioLiP

PDB CCD ID: 30Y
Number of entries in BioLiP: 2
Chemical formula: C17 H11 Cl F3 N3 O S
InChI: InChI=1S/C17H11ClF3N3OS/c18-13-6-1-2-7-14(13)24-16(26)12(9-22)15(25)23-11-5-3-4-10(8-11)17(19,20)21/h1-8,12H,(H,23,25)(H,24,26)/t12-/m1/s1
InChIKey: JBTPUMQIJZGWRT-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(NC(=O)[C@@H](C#N)C(=S)Nc2ccccc2Cl)c1
CACTVS 3.385FC(F)(F)c1cccc(NC(=O)[CH](C#N)C(=S)Nc2ccccc2Cl)c1
OpenEye OEToolkits 1.9.2c1ccc(c(c1)NC(=S)C(C#N)C(=O)Nc2cccc(c2)C(F)(F)F)Cl
ACDLabs 12.01Clc2ccccc2NC(=S)C(C#N)C(=O)Nc1cc(ccc1)C(F)(F)F
OpenEye OEToolkits 1.9.2c1ccc(c(c1)NC(=S)[C@H](C#N)C(=O)Nc2cccc(c2)C(F)(F)F)Cl
Name:(2R)-3-[(2-chlorophenyl)amino]-2-cyano-3-thioxo-N-[3-(trifluoromethyl)phenyl]propanamide
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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