data_7Y7 # _chem_comp.id 7Y7 _chem_comp.name "5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H21 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 495.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Y7 _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 5PAC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 7Y7 N3 N1 N 0 1 Y N N 7.865 39.965 22.477 0.078 -0.628 0.556 N3 7Y7 1 7Y7 C5 C1 C 0 1 N N N 8.355 38.379 25.706 -3.474 0.128 0.516 C5 7Y7 2 7Y7 C6 C2 C 0 1 Y N N 8.856 35.020 28.485 -7.541 0.475 -0.520 C6 7Y7 3 7Y7 C7 C3 C 0 1 Y N N 7.412 40.500 24.566 -1.138 1.209 0.594 C7 7Y7 4 7Y7 C8 C4 C 0 1 N N N 8.074 34.724 29.697 -8.281 -0.480 -1.359 C8 7Y7 5 7Y7 C10 C5 C 0 1 Y N N 7.934 40.060 21.085 1.208 -1.457 0.555 C10 7Y7 6 7Y7 C15 C6 C 0 1 Y N N 10.052 34.293 28.283 -8.278 1.461 0.172 C15 7Y7 7 7Y7 C21 C7 C 0 1 Y N N 6.843 40.560 20.392 2.364 -1.055 -0.100 C21 7Y7 8 7Y7 C26 C8 C 0 1 Y N N 6.891 40.658 19.017 3.477 -1.874 -0.099 C26 7Y7 9 7Y7 C28 C9 C 0 1 Y N N 10.407 35.485 26.244 -6.246 2.324 1.089 C28 7Y7 10 7Y7 C1 C10 C 0 1 Y N N 8.041 39.231 24.551 -2.006 0.092 0.541 C1 7Y7 11 7Y7 C2 C11 C 0 1 Y N N 8.309 38.931 23.217 -1.206 -1.044 0.519 C2 7Y7 12 7Y7 N4 N2 N 0 1 Y N N 7.314 40.924 23.337 0.089 0.770 0.602 N4 7Y7 13 7Y7 N9 N3 N 0 1 N N N 8.561 33.784 30.540 -9.627 -0.349 -1.412 N9 7Y7 14 7Y7 N11 N4 N 0 1 N N N 10.434 33.371 29.203 -9.628 1.488 0.037 N11 7Y7 15 7Y7 C12 C12 C 0 1 N N N 3.389 41.116 19.052 6.768 -0.201 -0.300 C12 7Y7 16 7Y7 N13 N5 N 0 1 N N N 8.869 37.153 25.459 -4.121 1.310 0.544 N13 7Y7 17 7Y7 C14 C13 C 0 1 N N N 9.730 33.143 30.268 -10.255 0.632 -0.712 C14 7Y7 18 7Y7 C16 C14 C 0 1 Y N N 8.447 35.979 27.555 -6.155 0.423 -0.392 C16 7Y7 19 7Y7 N17 N6 N 0 1 N N N 2.259 40.403 19.238 7.552 0.487 0.554 N17 7Y7 20 7Y7 N18 N7 N 0 1 N N N 4.464 40.498 18.513 5.585 -0.692 0.118 N18 7Y7 21 7Y7 C19 C15 C 0 1 Y N N 9.230 36.211 26.434 -5.513 1.349 0.412 C19 7Y7 22 7Y7 O20 O1 O 0 1 N N N 8.149 38.775 26.845 -4.107 -0.911 0.471 O20 7Y7 23 7Y7 O22 O2 O 0 1 N N N 7.023 35.294 29.930 -7.705 -1.353 -1.981 O22 7Y7 24 7Y7 O23 O3 O 0 1 N N N 3.445 42.292 19.370 7.128 -0.378 -1.447 O23 7Y7 25 7Y7 O24 O4 O 0 1 N N N 8.904 37.819 22.732 -1.633 -2.327 0.468 O24 7Y7 26 7Y7 C25 C16 C 0 1 Y N N 10.822 34.546 27.144 -7.606 2.383 0.978 C25 7Y7 27 7Y7 C27 C17 C 0 1 N N N 5.714 41.220 18.266 4.732 -1.439 -0.810 C27 7Y7 28 7Y7 C29 C18 C 0 1 Y N N 1.091 40.947 19.787 8.734 1.079 0.096 C29 7Y7 29 7Y7 C30 C19 C 0 1 Y N N 9.074 39.656 20.401 1.175 -2.679 1.214 C30 7Y7 30 7Y7 C31 C20 C 0 1 Y N N 9.116 39.758 19.024 2.291 -3.493 1.211 C31 7Y7 31 7Y7 C32 C21 C 0 1 Y N N 8.028 40.264 18.331 3.439 -3.092 0.553 C32 7Y7 32 7Y7 C33 C22 C 0 1 Y N N 1.086 41.515 21.055 9.153 2.295 0.621 C33 7Y7 33 7Y7 C34 C23 C 0 1 Y N N -0.084 40.904 19.045 9.495 0.450 -0.881 C34 7Y7 34 7Y7 C35 C24 C 0 1 Y N N -1.254 41.427 19.563 10.661 1.037 -1.331 C35 7Y7 35 7Y7 C36 C25 C 0 1 Y N N -0.088 42.037 21.567 10.320 2.876 0.167 C36 7Y7 36 7Y7 C37 C26 C 0 1 Y N N -1.255 41.995 20.824 11.072 2.250 -0.809 C37 7Y7 37 7Y7 H1 H1 H 0 1 N N N 7.072 41.027 25.445 -1.441 2.245 0.622 H1 7Y7 38 7Y7 H2 H2 H 0 1 N N N 5.958 40.872 20.927 2.394 -0.104 -0.611 H2 7Y7 39 7Y7 H3 H3 H 0 1 N N N 11.004 35.671 25.363 -5.731 3.042 1.710 H3 7Y7 40 7Y7 H5 H5 H 0 1 N N N 8.056 33.558 31.373 -10.148 -0.961 -1.955 H5 7Y7 41 7Y7 H6 H6 H 0 1 N N N 9.003 36.896 24.502 -3.620 2.134 0.654 H6 7Y7 42 7Y7 H7 H7 H 0 1 N N N 10.089 32.408 30.974 -11.330 0.703 -0.781 H7 7Y7 43 7Y7 H8 H8 H 0 1 N N N 7.532 36.533 27.707 -5.587 -0.331 -0.916 H8 7Y7 44 7Y7 H9 H9 H 0 1 N N N 2.255 39.439 18.971 7.297 0.571 1.486 H9 7Y7 45 7Y7 H10 H10 H 0 1 N N N 4.404 39.528 18.278 5.297 -0.550 1.034 H10 7Y7 46 7Y7 H11 H11 H 0 1 N N N 11.740 34.002 26.977 -8.159 3.143 1.508 H11 7Y7 47 7Y7 H12 H12 H 0 1 N N N 5.935 41.176 17.189 5.269 -2.317 -1.169 H12 7Y7 48 7Y7 H13 H13 H 0 1 N N N 5.576 42.268 18.569 4.470 -0.803 -1.655 H13 7Y7 49 7Y7 H14 H14 H 0 1 N N N 9.922 39.265 20.943 0.279 -2.992 1.728 H14 7Y7 50 7Y7 H15 H15 H 0 1 N N N 9.998 39.443 18.487 2.266 -4.443 1.724 H15 7Y7 51 7Y7 H16 H16 H 0 1 N N N 8.067 40.351 17.255 4.310 -3.731 0.553 H16 7Y7 52 7Y7 H17 H17 H 0 1 N N N 1.994 41.549 21.638 8.566 2.784 1.384 H17 7Y7 53 7Y7 H18 H18 H 0 1 N N N -0.083 40.460 18.060 9.175 -0.498 -1.288 H18 7Y7 54 7Y7 H19 H19 H 0 1 N N N -2.165 41.392 18.984 11.253 0.548 -2.090 H19 7Y7 55 7Y7 H20 H20 H 0 1 N N N -0.094 42.480 22.552 10.646 3.822 0.575 H20 7Y7 56 7Y7 H21 H21 H 0 1 N N N -2.168 42.406 21.229 11.985 2.706 -1.162 H21 7Y7 57 7Y7 H4 H4 H 0 1 N N N 9.125 37.239 23.451 -1.774 -2.730 1.336 H4 7Y7 58 # 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 7Y7 C27 N18 SING N N 1 7Y7 C27 C26 SING N N 2 7Y7 C32 C26 DOUB Y N 3 7Y7 C32 C31 SING Y N 4 7Y7 N18 C12 SING N N 5 7Y7 C26 C21 SING Y N 6 7Y7 C31 C30 DOUB Y N 7 7Y7 C34 C35 DOUB Y N 8 7Y7 C34 C29 SING Y N 9 7Y7 C12 N17 SING N N 10 7Y7 C12 O23 DOUB N N 11 7Y7 N17 C29 SING N N 12 7Y7 C35 C37 SING Y N 13 7Y7 C29 C33 DOUB Y N 14 7Y7 C21 C10 DOUB Y N 15 7Y7 C30 C10 SING Y N 16 7Y7 C37 C36 DOUB Y N 17 7Y7 C33 C36 SING Y N 18 7Y7 C10 N3 SING N N 19 7Y7 N3 C2 SING Y N 20 7Y7 N3 N4 SING Y N 21 7Y7 O24 C2 SING N N 22 7Y7 C2 C1 DOUB Y N 23 7Y7 N4 C7 DOUB Y N 24 7Y7 C1 C7 SING Y N 25 7Y7 C1 C5 SING N N 26 7Y7 N13 C5 SING N N 27 7Y7 N13 C19 SING N N 28 7Y7 C5 O20 DOUB N N 29 7Y7 C28 C19 SING Y N 30 7Y7 C28 C25 DOUB Y N 31 7Y7 C19 C16 DOUB Y N 32 7Y7 C25 C15 SING Y N 33 7Y7 C16 C6 SING Y N 34 7Y7 C15 C6 DOUB Y N 35 7Y7 C15 N11 SING N N 36 7Y7 C6 C8 SING N N 37 7Y7 N11 C14 DOUB N N 38 7Y7 C8 O22 DOUB N N 39 7Y7 C8 N9 SING N N 40 7Y7 C14 N9 SING N N 41 7Y7 C7 H1 SING N N 42 7Y7 C21 H2 SING N N 43 7Y7 C28 H3 SING N N 44 7Y7 N9 H5 SING N N 45 7Y7 N13 H6 SING N N 46 7Y7 C14 H7 SING N N 47 7Y7 C16 H8 SING N N 48 7Y7 N17 H9 SING N N 49 7Y7 N18 H10 SING N N 50 7Y7 C25 H11 SING N N 51 7Y7 C27 H12 SING N N 52 7Y7 C27 H13 SING N N 53 7Y7 C30 H14 SING N N 54 7Y7 C31 H15 SING N N 55 7Y7 C32 H16 SING N N 56 7Y7 C33 H17 SING N N 57 7Y7 C34 H18 SING N N 58 7Y7 C35 H19 SING N N 59 7Y7 C36 H20 SING N N 60 7Y7 C37 H21 SING N N 61 7Y7 O24 H4 SING N N 62 # 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 7Y7 InChI InChI 1.03 "InChI=1S/C26H21N7O4/c34-23-20-12-18(9-10-22(20)28-15-29-23)31-24(35)21-14-30-33(25(21)36)19-8-4-5-16(11-19)13-27-26(37)32-17-6-2-1-3-7-17/h1-12,14-15,36H,13H2,(H,31,35)(H2,27,32,37)(H,28,29,34)" 7Y7 InChIKey InChI 1.03 TVWGVVMNUMHISA-UHFFFAOYSA-N 7Y7 SMILES_CANONICAL CACTVS 3.385 "Oc1n(ncc1C(=O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4" 7Y7 SMILES CACTVS 3.385 "Oc1n(ncc1C(=O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4" 7Y7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)NC=N5)O" 7Y7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)NC=N5)O" # 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 7Y7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-oxidanyl-~{N}-(4-oxidanylidene-3~{H}-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Y7 "Create component" 2016-12-13 RCSB 7Y7 "Initial release" 2017-06-21 RCSB #