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BioLiP

PDB CCD ID: 8T8
Number of entries in BioLiP: 1
Chemical formula: C20 H18 Br F3 N2 O
InChI: InChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-17-3-1-2-16-15-9-8-14(27-20(22,23)24)10-18(15)26-19(16)17/h4-10,17,25-26H,1-3,11H2/t17-/m0/s1
InChIKey: YDUCOWUNUQZJIA-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)Oc1ccc2c([nH]c3[CH](CCCc23)NCc4ccc(Br)cc4)c1
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
OpenEye OEToolkits 2.0.6c1cc(ccc1CN[C@H]2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
CACTVS 3.385FC(F)(F)Oc1ccc2c([nH]c3[C@H](CCCc23)NCc4ccc(Br)cc4)c1
Name:(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine
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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