data_O80 # _chem_comp.id O80 _chem_comp.name "N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F3 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-16 _chem_comp.pdbx_modified_date 2016-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 306.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O80 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5G4O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal O80 C1 C1 C 0 1 Y N N 91.540 93.317 -44.217 -1.777 1.176 0.294 C1 O80 1 O80 F1 F1 F 0 1 N N N 94.204 93.571 -41.175 -1.524 -2.519 -0.790 F1 O80 2 O80 N1 N1 N 0 1 Y N N 91.851 93.513 -42.935 -1.430 -0.106 0.682 N1 O80 3 O80 C2 C2 C 0 1 Y N N 91.130 94.476 -44.729 -0.599 1.910 0.087 C2 O80 4 O80 F2 F2 F 0 1 N N N 94.245 91.414 -41.237 -3.258 -1.099 -1.235 F2 O80 5 O80 N2 N2 N 0 1 N N N 91.902 99.676 -42.574 4.710 -0.134 -0.690 N2 O80 6 O80 C3 C3 C 0 1 Y N N 91.184 95.389 -43.756 0.520 0.993 0.373 C3 O80 7 O80 F3 F3 F 0 1 N N N 94.401 92.551 -43.049 -3.612 -2.979 0.014 F3 O80 8 O80 C4 C4 C 0 1 Y N N 91.628 94.786 -42.642 -0.054 -0.235 0.735 C4 O80 9 O80 C5 C5 C 0 1 Y N N 91.588 92.215 -44.962 -3.008 1.793 0.091 C5 O80 10 O80 C6 C6 C 0 1 Y N N 91.215 92.235 -46.301 -3.063 3.112 -0.305 C6 O80 11 O80 C7 C7 C 0 1 Y N N 90.787 93.443 -46.836 -1.898 3.836 -0.504 C7 O80 12 O80 C8 C8 C 0 1 Y N N 90.757 94.564 -46.011 -0.669 3.242 -0.313 C8 O80 13 O80 C9 C9 C 0 1 Y N N 91.789 95.446 -41.499 0.774 -1.304 1.064 C9 O80 14 O80 C10 C10 C 0 1 Y N N 91.496 96.797 -41.429 2.144 -1.151 1.032 C10 O80 15 O80 C11 C11 C 0 1 Y N N 91.043 97.430 -42.575 2.709 0.064 0.675 C11 O80 16 O80 C12 C12 C 0 1 Y N N 90.885 96.687 -43.743 1.905 1.134 0.346 C12 O80 17 O80 C13 C13 C 0 1 N N N 92.330 92.411 -42.074 -2.384 -1.173 0.992 C13 O80 18 O80 C14 C14 C 0 1 N N N 93.841 92.483 -41.845 -2.701 -1.959 -0.282 C14 O80 19 O80 C15 C15 C 0 1 N N N 90.733 98.785 -42.503 4.208 0.214 0.646 C15 O80 20 O80 C16 C16 C 0 1 N N N 92.572 99.609 -43.885 6.127 0.224 -0.831 C16 O80 21 O80 C17 C17 C 0 1 N N N 91.479 101.051 -42.275 4.496 -1.559 -0.978 C17 O80 22 O80 H5 H5 H 0 1 N N N 91.923 91.289 -44.518 -3.921 1.237 0.243 H5 O80 23 O80 H6 H6 H 0 1 N N N 91.257 91.341 -46.905 -4.021 3.585 -0.461 H6 O80 24 O80 H7 H7 H 0 1 N N N 90.484 93.511 -47.870 -1.953 4.869 -0.814 H7 O80 25 O80 H8 H8 H 0 1 N N N 90.430 95.513 -46.409 0.237 3.808 -0.473 H8 O80 26 O80 H9 H9 H 0 1 N N N 92.149 94.927 -40.623 0.344 -2.254 1.343 H9 O80 27 O80 H10 H10 H 0 1 N N N 91.617 97.343 -40.505 2.781 -1.984 1.289 H10 O80 28 O80 H12 H12 H 0 1 N N N 90.519 97.165 -44.640 2.349 2.079 0.068 H12 O80 29 O80 H13 H13 H 0 1 N N N 91.819 92.472 -41.102 -1.951 -1.844 1.734 H13 O80 30 O80 H13A H13A H 0 0 N N N 92.088 91.452 -42.556 -3.301 -0.738 1.388 H13A O80 31 O80 H15 H15 H 0 1 N N N 90.215 98.970 -41.550 4.654 -0.450 1.386 H15 O80 32 O80 H15A H15A H 0 0 N N N 90.061 99.030 -43.339 4.475 1.246 0.876 H15A O80 33 O80 H16 H16 H 0 1 N N N 93.436 100.289 -43.891 6.714 -0.315 -0.086 H16 O80 34 O80 H16A H16A H 0 0 N N N 92.914 98.580 -44.070 6.473 -0.045 -1.829 H16A O80 35 O80 H16B H16B H 0 0 N N N 91.865 99.908 -44.673 6.248 1.297 -0.681 H16B O80 36 O80 H17 H17 H 0 1 N N N 92.349 101.722 -42.327 3.430 -1.782 -0.936 H17 O80 37 O80 H17A H17A H 0 0 N N N 90.725 101.371 -43.010 4.876 -1.790 -1.973 H17A O80 38 O80 H17B H17B H 0 0 N N N 91.046 101.090 -41.265 5.023 -2.162 -0.239 H17B O80 39 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal O80 C1 N1 SING Y N 1 O80 C1 C2 DOUB Y N 2 O80 C1 C5 SING Y N 3 O80 F1 C14 SING N N 4 O80 N1 C4 SING Y N 5 O80 N1 C13 SING N N 6 O80 C2 C3 SING Y N 7 O80 C2 C8 SING Y N 8 O80 F2 C14 SING N N 9 O80 N2 C15 SING N N 10 O80 N2 C16 SING N N 11 O80 N2 C17 SING N N 12 O80 C3 C4 DOUB Y N 13 O80 C3 C12 SING Y N 14 O80 F3 C14 SING N N 15 O80 C4 C9 SING Y N 16 O80 C5 C6 DOUB Y N 17 O80 C6 C7 SING Y N 18 O80 C7 C8 DOUB Y N 19 O80 C9 C10 DOUB Y N 20 O80 C10 C11 SING Y N 21 O80 C11 C12 DOUB Y N 22 O80 C11 C15 SING N N 23 O80 C13 C14 SING N N 24 O80 C5 H5 SING N N 25 O80 C6 H6 SING N N 26 O80 C7 H7 SING N N 27 O80 C8 H8 SING N N 28 O80 C9 H9 SING N N 29 O80 C10 H10 SING N N 30 O80 C12 H12 SING N N 31 O80 C13 H13 SING N N 32 O80 C13 H13A SING N N 33 O80 C15 H15 SING N N 34 O80 C15 H15A SING N N 35 O80 C16 H16 SING N N 36 O80 C16 H16A SING N N 37 O80 C16 H16B SING N N 38 O80 C17 H17 SING N N 39 O80 C17 H17A SING N N 40 O80 C17 H17B SING N N 41 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor O80 SMILES ACDLabs 12.01 "c12n(c3c(c1cccc2)cc(cc3)CN(C)C)CC(F)(F)F" O80 InChI InChI 1.03 "InChI=1S/C17H17F3N2/c1-21(2)10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)22(16)11-17(18,19)20/h3-9H,10-11H2,1-2H3" O80 InChIKey InChI 1.03 FRGFVBVPVDCZLO-UHFFFAOYSA-N O80 SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1ccc2n(CC(F)(F)F)c3ccccc3c2c1" O80 SMILES CACTVS 3.385 "CN(C)Cc1ccc2n(CC(F)(F)F)c3ccccc3c2c1" O80 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1ccc2c(c1)c3ccccc3n2CC(F)(F)F" O80 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1ccc2c(c1)c3ccccc3n2CC(F)(F)F" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier O80 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine" O80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N,N-dimethyl-1-[9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O80 "Create component" 2016-05-16 EBI O80 "Initial release" 2016-06-22 RCSB #