data_EHH # _chem_comp.id EHH _chem_comp.name "[3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-23 _chem_comp.pdbx_modified_date 2019-06-21 _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 292.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHH _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 6G2E _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 EHH N1 N1 N 0 1 Y N N -3.333 6.970 -18.778 -2.688 1.740 0.038 N1 EHH 1 EHH C5 C1 C 0 1 Y N N -3.935 5.852 -19.244 -2.041 2.922 0.120 C5 EHH 2 EHH C6 C2 C 0 1 N N N -2.785 7.151 -17.435 -4.139 1.547 -0.006 C6 EHH 3 EHH C7 C3 C 0 1 Y N N -2.888 9.300 -19.723 -1.965 -0.703 -0.101 C7 EHH 4 EHH C8 C4 C 0 1 Y N N -4.430 7.731 -22.219 0.824 0.747 0.057 C8 EHH 5 EHH C10 C5 C 0 1 Y N N -3.114 11.659 -20.014 -1.596 -2.821 -1.156 C10 EHH 6 EHH C13 C6 C 0 1 Y N N -1.562 9.528 -19.365 -2.798 -1.362 0.813 C13 EHH 7 EHH C15 C7 C 0 1 Y N N -3.829 8.507 -24.422 2.803 0.074 -1.125 C15 EHH 8 EHH C17 C8 C 0 1 Y N N -6.122 8.143 -23.886 2.591 -0.390 1.220 C17 EHH 9 EHH C20 C9 C 0 1 N N N -6.906 7.354 -21.655 0.560 0.288 2.515 C20 EHH 10 EHH C21 C10 C 0 1 N N N -5.543 8.932 -26.208 4.671 -1.119 0.036 C21 EHH 11 EHH C12 C11 C 0 1 Y N N -1.096 10.829 -19.335 -2.988 -2.721 0.685 C12 EHH 12 EHH C14 C12 C 0 1 Y N N -3.433 8.110 -23.149 1.562 0.677 -1.125 C14 EHH 13 EHH C16 C13 C 0 1 Y N N -5.159 8.523 -24.813 3.315 -0.461 0.043 C16 EHH 14 EHH C18 C14 C 0 1 Y N N -5.791 7.734 -22.596 1.348 0.211 1.232 C18 EHH 15 EHH C19 C15 C 0 1 N N N -1.963 8.140 -22.823 1.005 1.259 -2.398 C19 EHH 16 EHH C2 C16 C 0 1 Y N N -3.430 7.926 -19.813 -1.732 0.751 -0.003 C2 EHH 17 EHH C3 C17 C 0 1 Y N N -4.043 7.265 -20.860 -0.509 1.394 0.064 C3 EHH 18 EHH C9 C18 C 0 1 Y N N -3.667 10.394 -20.089 -1.355 -1.465 -1.106 C9 EHH 19 EHH N11 N2 N 0 1 Y N N -1.845 11.893 -19.652 -2.397 -3.400 -0.281 N11 EHH 20 EHH N22 N3 N 0 1 N N N -5.567 7.779 -27.144 5.704 -0.116 0.331 N22 EHH 21 EHH N4 N4 N 0 1 Y N N -4.338 5.959 -20.488 -0.753 2.715 0.138 N4 EHH 22 EHH H1 H1 H 0 1 N N N -4.071 4.960 -18.651 -2.516 3.891 0.165 H1 EHH 23 EHH H2 H2 H 0 1 N N N -2.860 6.206 -16.877 -4.476 1.558 -1.043 H2 EHH 24 EHH H3 H3 H 0 1 N N N -1.729 7.451 -17.507 -4.392 0.589 0.447 H3 EHH 25 EHH H4 H4 H 0 1 N N N -3.353 7.933 -16.910 -4.630 2.350 0.544 H4 EHH 26 EHH H5 H5 H 0 1 N N N -3.739 12.505 -20.261 -1.135 -3.416 -1.930 H5 EHH 27 EHH H6 H6 H 0 1 N N N -0.910 8.704 -19.115 -3.284 -0.813 1.607 H6 EHH 28 EHH H7 H7 H 0 1 N N N -3.074 8.814 -25.131 3.375 0.019 -2.039 H7 EHH 29 EHH H8 H8 H 0 1 N N N -7.162 8.165 -24.175 2.997 -0.806 2.129 H8 EHH 30 EHH H9 H9 H 0 1 N N N -7.108 6.276 -21.742 0.737 1.252 2.992 H9 EHH 31 EHH H10 H10 H 0 1 N N N -6.610 7.590 -20.622 -0.502 0.180 2.295 H10 EHH 32 EHH H11 H11 H 0 1 N N N -7.813 7.919 -21.915 0.876 -0.513 3.184 H11 EHH 33 EHH H12 H12 H 0 1 N N N -4.814 9.670 -26.574 4.699 -1.902 0.793 H12 EHH 34 EHH H13 H13 H 0 1 N N N -6.544 9.387 -26.181 4.858 -1.555 -0.945 H13 EHH 35 EHH H14 H14 H 0 1 N N N -0.071 10.997 -19.039 -3.628 -3.238 1.385 H14 EHH 36 EHH H15 H15 H 0 1 N N N -1.696 9.129 -22.421 0.431 0.496 -2.926 H15 EHH 37 EHH H16 H16 H 0 1 N N N -1.738 7.367 -22.073 0.355 2.101 -2.160 H16 EHH 38 EHH H17 H17 H 0 1 N N N -1.381 7.946 -23.736 1.824 1.599 -3.031 H17 EHH 39 EHH H18 H18 H 0 1 N N N -4.684 10.257 -20.425 -0.698 -0.998 -1.825 H18 EHH 40 EHH H19 H19 H 0 1 N N N -5.826 8.095 -28.057 6.622 -0.533 0.332 H19 EHH 41 EHH H20 H20 H 0 1 N N N -4.659 7.361 -27.181 5.656 0.654 -0.320 H20 EHH 42 # # 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 EHH N22 C21 SING N N 1 EHH C21 C16 SING N N 2 EHH C16 C15 DOUB Y N 3 EHH C16 C17 SING Y N 4 EHH C15 C14 SING Y N 5 EHH C17 C18 DOUB Y N 6 EHH C14 C19 SING N N 7 EHH C14 C8 DOUB Y N 8 EHH C18 C8 SING Y N 9 EHH C18 C20 SING N N 10 EHH C8 C3 SING N N 11 EHH C3 N4 SING Y N 12 EHH C3 C2 DOUB Y N 13 EHH N4 C5 DOUB Y N 14 EHH C9 C10 DOUB Y N 15 EHH C9 C7 SING Y N 16 EHH C10 N11 SING Y N 17 EHH C2 C7 SING N N 18 EHH C2 N1 SING Y N 19 EHH C7 C13 DOUB Y N 20 EHH N11 C12 DOUB Y N 21 EHH C13 C12 SING Y N 22 EHH C5 N1 SING Y N 23 EHH N1 C6 SING N N 24 EHH C5 H1 SING N N 25 EHH C6 H2 SING N N 26 EHH C6 H3 SING N N 27 EHH C6 H4 SING N N 28 EHH C10 H5 SING N N 29 EHH C13 H6 SING N N 30 EHH C15 H7 SING N N 31 EHH C17 H8 SING N N 32 EHH C20 H9 SING N N 33 EHH C20 H10 SING N N 34 EHH C20 H11 SING N N 35 EHH C21 H12 SING N N 36 EHH C21 H13 SING N N 37 EHH C12 H14 SING N N 38 EHH C19 H15 SING N N 39 EHH C19 H16 SING N N 40 EHH C19 H17 SING N N 41 EHH C9 H18 SING N N 42 EHH N22 H19 SING N N 43 EHH N22 H20 SING N N 44 # # 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 EHH InChI InChI 1.03 "InChI=1S/C18H20N4/c1-12-8-14(10-19)9-13(2)16(12)17-18(22(3)11-21-17)15-4-6-20-7-5-15/h4-9,11H,10,19H2,1-3H3" EHH InChIKey InChI 1.03 LYFZPAXTPPYSEC-UHFFFAOYSA-N EHH SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(c1c2ccncc2)c3c(C)cc(CN)cc3C" EHH SMILES CACTVS 3.385 "Cn1cnc(c1c2ccncc2)c3c(C)cc(CN)cc3C" EHH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1c2c(n(cn2)C)c3ccncc3)C)CN" EHH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1c2c(n(cn2)C)c3ccncc3)C)CN" # _pdbx_chem_comp_identifier.comp_id EHH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]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 EHH "Create component" 2018-03-23 EBI EHH "Initial release" 2019-06-26 RCSB ##