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BioLiP

PDB CCD ID: 8RT
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F3 N4 O3
InChI: InChI=1S/C22H21F3N4O3/c1-28-13-17(16-8-2-3-9-18(16)28)27-21(31)29-11-5-10-19(29)20(30)26-14-6-4-7-15(12-14)32-22(23,24)25/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,26,30)(H,27,31)/t19-/m0/s1
InChIKey: IRTQBCRDCGFMII-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)NC(=O)N3CCC[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)NC(=O)N3CCCC3C(=O)Nc4cccc(c4)OC(F)(F)F
CACTVS 3.385Cn1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
Name:(2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
ChEMBL: CHEMBL4103449
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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