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BioLiP

PDB CCD ID: Y4Z
Number of entries in BioLiP: 1
Chemical formula: C21 H20 F3 N3 O2
InChI: InChI=1S/C21H20F3N3O2/c22-21(23,24)29-15-6-3-5-14(11-15)12-27-18-9-2-1-7-16(18)17-8-4-10-26(20(25)28)13-19(17)27/h1-3,5-7,9,11H,4,8,10,12-13H2,(H2,25,28)
InChIKey: CYKHJFXCGBYAND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)Cn1c2ccccc2c2CCCN(Cc12)C(N)=O
CACTVS 3.385NC(=O)N1CCCc2c(C1)n(Cc3cccc(OC(F)(F)F)c3)c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c(n2Cc4cccc(c4)OC(F)(F)F)CN(CCC3)C(=O)N
Name:10-{[3-(trifluoromethoxy)phenyl]methyl}-3,4,5,10-tetrahydroazepino[3,4-b]indole-2(1H)-carboxamide
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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