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BioLiP

PDB CCD ID: GOD
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F5 N4 O4
InChI: InChI=1S/C20H19F5N4O4/c1-27-18(31)12-7-14(17(26)28-8-12)32-15-9-29(10-19(15,21)22)16(30)6-11-2-4-13(5-3-11)33-20(23,24)25/h2-5,7-8,15H,6,9-10H2,1H3,(H2,26,28)(H,27,31)/t15-/m0/s1
InChIKey: FTAFQADCGCSJAH-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNC(=O)c1cc(c(nc1)N)OC2CN(CC2(F)F)C(=O)Cc3ccc(cc3)OC(F)(F)F
CACTVS 3.385CNC(=O)c1cnc(N)c(O[C@H]2CN(CC2(F)F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1
ACDLabs 12.01c3c(cc(OC2C(F)(CN(C(=O)Cc1ccc(cc1)OC(F)(F)F)C2)F)c(N)n3)C(=O)NC
OpenEye OEToolkits 2.0.6CNC(=O)c1cc(c(nc1)N)O[C@H]2CN(CC2(F)F)C(=O)Cc3ccc(cc3)OC(F)(F)F
CACTVS 3.385CNC(=O)c1cnc(N)c(O[CH]2CN(CC2(F)F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1
Name:6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide
ChEMBL: CHEMBL4207042
ZINC: ZINC000585091590
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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