data_6XV # _chem_comp.id 6XV _chem_comp.name "4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-15 _chem_comp.pdbx_modified_date 2017-06-09 _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 363.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XV _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 5LIT _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 6XV N10 N1 N 0 1 N N N -2.711 22.244 -16.696 -5.904 -1.321 -0.398 N10 6XV 1 6XV C14 C1 C 0 1 Y N N 0.874 24.197 -17.714 -3.806 -0.094 0.859 C14 6XV 2 6XV C18 C2 C 0 1 Y N N 6.938 28.394 -21.451 3.694 1.751 -0.261 C18 6XV 3 6XV C19 C3 C 0 1 Y N N 7.842 27.387 -21.431 4.474 0.630 -0.567 C19 6XV 4 6XV C26 C4 C 0 1 Y N N 7.443 26.140 -20.929 3.871 -0.625 -0.709 C26 6XV 5 6XV C27 C5 C 0 1 Y N N 6.067 25.919 -20.656 2.522 -0.755 -0.548 C27 6XV 6 6XV O01 O1 O 0 1 N N N 2.831 27.666 -20.806 -0.238 -0.866 -0.189 O01 6XV 7 6XV C02 C6 C 0 1 N N N 3.649 26.838 -20.427 0.286 0.224 -0.067 C02 6XV 8 6XV N03 N2 N 0 1 N N N 3.354 25.837 -19.702 -0.465 1.304 0.229 N03 6XV 9 6XV C04 C7 C 0 1 Y N N 2.007 25.450 -19.312 -1.859 1.189 0.299 C04 6XV 10 6XV C05 C8 C 0 1 Y N N 0.831 25.715 -19.985 -2.663 2.242 -0.119 C05 6XV 11 6XV C06 C9 C 0 1 Y N N -0.330 25.180 -19.504 -4.036 2.134 -0.046 C06 6XV 12 6XV C07 C10 C 0 1 Y N N -0.332 24.342 -18.395 -4.617 0.964 0.444 C07 6XV 13 6XV N08 N3 N 0 1 N N N -1.532 23.827 -17.908 -5.982 0.853 0.518 N08 6XV 14 6XV C09 C11 C 0 1 N N N -1.598 22.662 -17.366 -6.574 -0.245 0.111 C09 6XV 15 6XV C11 C12 C 0 1 N N N -2.611 20.854 -16.325 -6.874 -2.367 -0.751 C11 6XV 16 6XV C12 C13 C 0 1 N N N -1.113 20.566 -16.453 -8.241 -1.769 -0.373 C12 6XV 17 6XV N13 N4 N 0 1 N N N -0.667 21.660 -17.281 -7.927 -0.433 0.151 N13 6XV 18 6XV C15 C14 C 0 1 Y N N 2.030 24.708 -18.196 -2.434 0.022 0.788 C15 6XV 19 6XV C16 C15 C 0 1 Y N N 5.181 26.973 -20.711 1.742 0.366 -0.241 C16 6XV 20 6XV C17 C16 C 0 1 Y N N 5.587 28.183 -21.187 2.346 1.620 -0.100 C17 6XV 21 6XV N20 N5 N 0 1 N N N 9.218 27.664 -21.692 5.823 0.761 -0.729 N20 6XV 22 6XV C21 C17 C 0 1 N N N 10.113 26.812 -22.023 6.639 -0.106 -0.170 C21 6XV 23 6XV N22 N6 N 0 1 N N N 10.025 25.520 -22.327 7.996 -0.044 -0.284 N22 6XV 24 6XV C23 C18 C 0 1 N N N 11.324 24.920 -22.583 8.592 -1.161 0.461 C23 6XV 25 6XV C24 C19 C 0 1 N N N 12.239 26.104 -22.619 7.387 -1.916 1.050 C24 6XV 26 6XV N25 N7 N 0 1 N N N 11.416 27.180 -22.045 6.217 -1.156 0.589 N25 6XV 27 6XV H1 H1 H 0 1 N N N -3.496 22.827 -16.489 -4.943 -1.382 -0.513 H1 6XV 28 6XV H2 H2 H 0 1 N N N 0.887 23.662 -16.776 -4.253 -1.001 1.238 H2 6XV 29 6XV H3 H3 H 0 1 N N N 7.275 29.394 -21.679 4.160 2.719 -0.147 H3 6XV 30 6XV H4 H4 H 0 1 N N N 8.170 25.361 -20.753 4.472 -1.490 -0.946 H4 6XV 31 6XV H5 H5 H 0 1 N N N 5.716 24.929 -20.406 2.057 -1.724 -0.657 H5 6XV 32 6XV H6 H6 H 0 1 N N N 4.109 25.269 -19.373 -0.040 2.160 0.393 H6 6XV 33 6XV H7 H7 H 0 1 N N N 0.829 26.331 -20.872 -2.212 3.147 -0.499 H7 6XV 34 6XV H8 H8 H 0 1 N N N -1.264 25.412 -19.994 -4.660 2.953 -0.371 H8 6XV 35 6XV H9 H9 H 0 1 N N N -2.957 20.695 -15.293 -6.833 -2.579 -1.820 H9 6XV 36 6XV H10 H10 H 0 1 N N N -3.195 20.220 -17.009 -6.681 -3.273 -0.177 H10 6XV 37 6XV H11 H11 H 0 1 N N N -0.933 19.597 -16.940 -8.876 -1.686 -1.255 H11 6XV 38 6XV H12 H12 H 0 1 N N N -0.618 20.580 -15.471 -8.726 -2.381 0.388 H12 6XV 39 6XV H13 H13 H 0 1 N N N 0.221 21.684 -17.741 -8.575 0.210 0.477 H13 6XV 40 6XV H14 H14 H 0 1 N N N 2.963 24.520 -17.686 -1.806 -0.794 1.112 H14 6XV 41 6XV H15 H15 H 0 1 N N N 4.868 28.971 -21.358 1.744 2.485 0.137 H15 6XV 42 6XV H16 H16 H 0 1 N N N 9.162 25.018 -22.374 8.489 0.630 -0.779 H16 6XV 43 6XV H17 H17 H 0 1 N N N 11.330 24.386 -23.545 9.156 -1.808 -0.210 H17 6XV 44 6XV H18 H18 H 0 1 N N N 11.605 24.227 -21.777 9.235 -0.787 1.258 H18 6XV 45 6XV H19 H19 H 0 1 N N N 13.138 25.927 -22.010 7.355 -2.938 0.670 H19 6XV 46 6XV H20 H20 H 0 1 N N N 12.536 26.342 -23.651 7.432 -1.916 2.139 H20 6XV 47 6XV H21 H21 H 0 1 N N N 11.768 28.057 -21.718 5.292 -1.370 0.789 H21 6XV 48 # 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 6XV C24 C23 SING N N 1 6XV C24 N25 SING N N 2 6XV C23 N22 SING N N 3 6XV N22 C21 SING N N 4 6XV N25 C21 SING N N 5 6XV C21 N20 DOUB N N 6 6XV N20 C19 SING N N 7 6XV C18 C19 DOUB Y N 8 6XV C18 C17 SING Y N 9 6XV C19 C26 SING Y N 10 6XV C17 C16 DOUB Y N 11 6XV C26 C27 DOUB Y N 12 6XV O01 C02 DOUB N N 13 6XV C16 C27 SING Y N 14 6XV C16 C02 SING N N 15 6XV C02 N03 SING N N 16 6XV C05 C06 DOUB Y N 17 6XV C05 C04 SING Y N 18 6XV N03 C04 SING N N 19 6XV C06 C07 SING Y N 20 6XV C04 C15 DOUB Y N 21 6XV C07 N08 SING N N 22 6XV C07 C14 DOUB Y N 23 6XV C15 C14 SING Y N 24 6XV N08 C09 DOUB N N 25 6XV C09 N13 SING N N 26 6XV C09 N10 SING N N 27 6XV N13 C12 SING N N 28 6XV N10 C11 SING N N 29 6XV C12 C11 SING N N 30 6XV N10 H1 SING N N 31 6XV C14 H2 SING N N 32 6XV C18 H3 SING N N 33 6XV C26 H4 SING N N 34 6XV C27 H5 SING N N 35 6XV N03 H6 SING N N 36 6XV C05 H7 SING N N 37 6XV C06 H8 SING N N 38 6XV C11 H9 SING N N 39 6XV C11 H10 SING N N 40 6XV C12 H11 SING N N 41 6XV C12 H12 SING N N 42 6XV N13 H13 SING N N 43 6XV C15 H14 SING N N 44 6XV C17 H15 SING N N 45 6XV N22 H16 SING N N 46 6XV C23 H17 SING N N 47 6XV C23 H18 SING N N 48 6XV C24 H19 SING N N 49 6XV C24 H20 SING N N 50 6XV N25 H21 SING N N 51 # 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 6XV InChI InChI 1.03 "InChI=1S/C19H21N7O/c27-17(13-1-3-15(4-2-13)25-18-20-9-10-21-18)24-14-5-7-16(8-6-14)26-19-22-11-12-23-19/h1-8H,9-12H2,(H,24,27)(H2,20,21,25)(H2,22,23,26)" 6XV InChIKey InChI 1.03 LDJIXMMIBFEFIF-UHFFFAOYSA-N 6XV SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc(cc1)N=C2NCCN2)c3ccc(cc3)N=C4NCCN4" 6XV SMILES CACTVS 3.385 "O=C(Nc1ccc(cc1)N=C2NCCN2)c3ccc(cc3)N=C4NCCN4" 6XV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)Nc2ccc(cc2)N=C3NCCN3)N=C4NCCN4" 6XV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)Nc2ccc(cc2)N=C3NCCN3)N=C4NCCN4" # 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 6XV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(imidazolidin-2-ylideneamino)-~{N}-[4-(imidazolidin-2-ylideneamino)phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6XV "Create component" 2016-07-15 EBI 6XV "Modify name" 2016-10-07 EBI 6XV "Initial release" 2017-06-14 RCSB #