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BioLiP

PDB CCD ID: 8RW
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F3 N5 O4
InChI: InChI=1S/C22H20F3N5O4/c23-22(24,25)34-14-6-3-5-13(11-14)27-19(31)18-9-4-10-29(18)21(33)28-16-12-30(20(26)32)17-8-2-1-7-15(16)17/h1-3,5-8,11-12,18H,4,9-10H2,(H2,26,32)(H,27,31)(H,28,33)/t18-/m0/s1
InChIKey: GPEWMCZCFCZAEI-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CCC[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F
CACTVS 3.385NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
CACTVS 3.385NC(=O)n1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CCCC3C(=O)Nc4cccc(c4)OC(F)(F)F
Name:(2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
ChEMBL: CHEMBL3908849
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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