data_7YM # _chem_comp.id 7YM _chem_comp.name "N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N9 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 501.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YM _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 5PAI _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 7YM N3 N1 N 0 1 Y N N 7.925 40.091 22.257 -0.426 -0.619 0.074 N3 7YM 1 7YM C5 C1 C 0 1 Y N N 1.228 41.386 19.937 8.319 0.994 0.401 C5 7YM 2 7YM C7 C2 C 0 1 N N N 8.501 38.790 25.578 -3.969 0.104 -0.257 C7 7YM 3 7YM C8 C3 C 0 1 Y N N 9.581 34.159 30.157 -10.324 0.049 0.469 C8 7YM 4 7YM C10 C4 C 0 1 Y N N 7.544 40.818 24.324 -1.658 1.206 0.019 C10 7YM 5 7YM C13 C5 C 0 1 Y N N -0.077 41.492 19.387 9.266 0.390 -0.465 C13 7YM 6 7YM C17 C6 C 0 1 N N N 3.483 41.426 19.048 6.308 -0.128 -0.224 C17 7YM 7 7YM C21 C7 C 0 1 Y N N 8.835 36.540 27.601 -6.748 0.319 0.346 C21 7YM 8 7YM C22 C8 C 0 1 Y N N 9.399 36.615 26.335 -6.027 1.300 -0.315 C22 7YM 9 7YM C1 C9 C 0 1 Y N N 8.181 39.540 24.383 -2.508 0.082 -0.110 C1 7YM 10 7YM C2 C10 C 0 1 Y N N 8.379 39.128 23.068 -1.698 -1.047 -0.071 C2 7YM 11 7YM N4 N2 N 0 1 Y N N 7.396 41.147 23.070 -0.431 0.779 0.127 N4 7YM 12 7YM N6 N3 N 0 1 Y N N 8.892 35.204 29.759 -9.119 -0.474 0.845 N6 7YM 13 7YM N9 N4 N 0 1 Y N N -0.819 42.047 20.320 10.329 1.139 -0.427 N9 7YM 14 7YM N11 N5 N 0 1 Y N N 10.410 33.718 29.158 -10.136 1.119 -0.262 N11 7YM 15 7YM C12 C11 C 0 1 Y N N 1.145 41.904 21.197 8.966 2.090 0.877 C12 7YM 16 7YM C14 C12 C 0 1 Y N N 9.250 35.521 28.471 -8.133 0.339 0.309 C14 7YM 17 7YM O15 O1 O 0 1 Y N N -0.140 42.284 21.330 10.184 2.086 0.310 O15 7YM 18 7YM N16 N6 N 0 1 N N N 2.330 40.808 19.279 7.012 0.562 0.695 N16 7YM 19 7YM C18 C13 C 0 1 Y N N 8.014 40.167 20.885 0.708 -1.438 0.163 C18 7YM 20 7YM C19 C14 C 0 1 Y N N 10.224 34.579 28.076 -8.802 1.353 -0.396 C19 7YM 21 7YM N20 N7 N 0 1 N N N 9.038 37.566 25.376 -4.627 1.281 -0.279 N20 7YM 22 7YM N23 N8 N 0 1 N N N 4.444 40.689 18.418 5.098 -0.632 0.093 N23 7YM 23 7YM O24 O2 O 0 1 N N N 8.234 39.220 26.721 -4.586 -0.939 -0.359 O24 7YM 24 7YM C25 C15 C 0 1 Y N N 6.888 40.635 20.176 1.911 -1.023 -0.393 C25 7YM 25 7YM O26 O3 O 0 1 N N N 3.662 42.615 19.343 6.764 -0.296 -1.338 O26 7YM 26 7YM O27 O4 O 0 1 N N N 8.955 37.983 22.652 -2.108 -2.333 -0.163 O27 7YM 27 7YM N28 N9 N 0 1 N N N 9.456 33.591 31.416 -11.555 -0.475 0.804 N28 7YM 28 7YM C29 C16 C 0 1 Y N N 10.803 34.686 26.815 -8.064 2.336 -1.058 C29 7YM 29 7YM C30 C17 C 0 1 Y N N 10.340 35.660 25.955 -6.688 2.306 -1.014 C30 7YM 30 7YM C31 C18 C 0 1 Y N N 6.919 40.705 18.782 3.027 -1.832 -0.303 C31 7YM 31 7YM C32 C19 C 0 1 N N N 5.737 41.247 18.003 4.333 -1.382 -0.906 C32 7YM 32 7YM C33 C20 C 0 1 N N N 2.263 42.038 22.227 8.425 3.107 1.848 C33 7YM 33 7YM C34 C21 C 0 1 Y N N 9.168 39.778 20.197 0.633 -2.664 0.811 C34 7YM 34 7YM C35 C22 C 0 1 N N N -0.497 41.031 18.017 9.077 -0.870 -1.270 C35 7YM 35 7YM C36 C23 C 0 1 Y N N 9.153 39.884 18.801 1.752 -3.468 0.897 C36 7YM 36 7YM C37 C24 C 0 1 Y N N 8.056 40.349 18.066 2.947 -3.054 0.338 C37 7YM 37 7YM H1 H1 H 0 1 N N N 7.237 41.411 25.173 -1.972 2.240 0.027 H1 7YM 38 7YM H2 H2 H 0 1 N N N 8.088 37.255 27.912 -6.232 -0.462 0.885 H2 7YM 39 7YM H4 H4 H 0 1 N N N 8.213 35.692 30.307 -8.980 -1.266 1.386 H4 7YM 40 7YM H6 H6 H 0 1 N N N 2.238 39.864 18.963 6.618 0.761 1.559 H6 7YM 41 7YM H7 H7 H 0 1 N N N 9.197 37.309 24.423 -4.130 2.114 -0.269 H7 7YM 42 7YM H8 H8 H 0 1 N N N 4.259 39.724 18.230 4.735 -0.497 0.982 H8 7YM 43 7YM H9 H9 H 0 1 N N N 6.001 40.939 20.712 1.974 -0.069 -0.895 H9 7YM 44 7YM H10 H10 H 0 1 N N N 10.067 32.803 31.489 -11.609 -1.276 1.348 H10 7YM 45 7YM H11 H11 H 0 1 N N N 9.699 34.267 32.112 -12.367 -0.042 0.496 H11 7YM 46 7YM H12 H12 H 0 1 N N N 11.599 34.020 26.516 -8.571 3.119 -1.602 H12 7YM 47 7YM H13 H13 H 0 1 N N N 10.723 35.683 24.945 -6.119 3.067 -1.526 H13 7YM 48 7YM H14 H14 H 0 1 N N N 5.888 41.015 16.938 4.135 -0.743 -1.767 H14 7YM 49 7YM H15 H15 H 0 1 N N N 5.703 42.338 18.140 4.906 -2.253 -1.224 H15 7YM 50 7YM H16 H16 H 0 1 N N N 1.867 42.508 23.139 8.658 2.797 2.867 H16 7YM 51 7YM H17 H17 H 0 1 N N N 2.658 41.041 22.471 8.881 4.077 1.650 H17 7YM 52 7YM H18 H18 H 0 1 N N N 3.070 42.661 21.813 7.344 3.183 1.730 H18 7YM 53 7YM H19 H19 H 0 1 N N N 10.037 39.410 20.722 -0.301 -2.987 1.248 H19 7YM 54 7YM H20 H20 H 0 1 N N N -1.571 41.226 17.877 8.714 -0.615 -2.265 H20 7YM 55 7YM H21 H21 H 0 1 N N N 0.077 41.578 17.254 10.030 -1.394 -1.353 H21 7YM 56 7YM H22 H22 H 0 1 N N N -0.304 39.953 17.918 8.351 -1.514 -0.773 H22 7YM 57 7YM H23 H23 H 0 1 N N N 10.040 39.590 18.259 1.694 -4.421 1.402 H23 7YM 58 7YM H24 H24 H 0 1 N N N 8.092 40.428 16.989 3.821 -3.685 0.407 H24 7YM 59 7YM H3 H3 H 0 1 N N N 9.195 37.457 23.406 -2.316 -2.742 0.689 H3 7YM 60 # 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 7YM C32 N23 SING N N 1 7YM C32 C31 SING N N 2 7YM C35 C13 SING N N 3 7YM C37 C31 DOUB Y N 4 7YM C37 C36 SING Y N 5 7YM N23 C17 SING N N 6 7YM C31 C25 SING Y N 7 7YM C36 C34 DOUB Y N 8 7YM C17 N16 SING N N 9 7YM C17 O26 DOUB N N 10 7YM N16 C5 SING N N 11 7YM C13 C5 SING Y N 12 7YM C13 N9 DOUB Y N 13 7YM C5 C12 DOUB Y N 14 7YM C25 C18 DOUB Y N 15 7YM C34 C18 SING Y N 16 7YM N9 O15 SING Y N 17 7YM C18 N3 SING N N 18 7YM C12 O15 SING Y N 19 7YM C12 C33 SING N N 20 7YM N3 C2 SING Y N 21 7YM N3 N4 SING Y N 22 7YM O27 C2 SING N N 23 7YM C2 C1 DOUB Y N 24 7YM N4 C10 DOUB Y N 25 7YM C10 C1 SING Y N 26 7YM C1 C7 SING N N 27 7YM N20 C7 SING N N 28 7YM N20 C22 SING N N 29 7YM C7 O24 DOUB N N 30 7YM C30 C22 DOUB Y N 31 7YM C30 C29 SING Y N 32 7YM C22 C21 SING Y N 33 7YM C29 C19 DOUB Y N 34 7YM C21 C14 DOUB Y N 35 7YM C19 C14 SING Y N 36 7YM C19 N11 SING Y N 37 7YM C14 N6 SING Y N 38 7YM N11 C8 DOUB Y N 39 7YM N6 C8 SING Y N 40 7YM C8 N28 SING N N 41 7YM C10 H1 SING N N 42 7YM C21 H2 SING N N 43 7YM N6 H4 SING N N 44 7YM N16 H6 SING N N 45 7YM N20 H7 SING N N 46 7YM N23 H8 SING N N 47 7YM C25 H9 SING N N 48 7YM N28 H10 SING N N 49 7YM N28 H11 SING N N 50 7YM C29 H12 SING N N 51 7YM C30 H13 SING N N 52 7YM C32 H14 SING N N 53 7YM C32 H15 SING N N 54 7YM C33 H16 SING N N 55 7YM C33 H17 SING N N 56 7YM C33 H18 SING N N 57 7YM C34 H19 SING N N 58 7YM C35 H20 SING N N 59 7YM C35 H21 SING N N 60 7YM C35 H22 SING N N 61 7YM C36 H23 SING N N 62 7YM C37 H24 SING N N 63 7YM O27 H3 SING N N 64 # 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 7YM InChI InChI 1.03 "InChI=1S/C24H23N9O4/c1-12-20(13(2)37-32-12)31-24(36)26-10-14-4-3-5-16(8-14)33-22(35)17(11-27-33)21(34)28-15-6-7-18-19(9-15)30-23(25)29-18/h3-9,11,35H,10H2,1-2H3,(H,28,34)(H3,25,29,30)(H2,26,31,36)" 7YM InChIKey InChI 1.03 XUIGQXOFQZKKAN-UHFFFAOYSA-N 7YM SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1NC(=O)NCc2cccc(c2)n3ncc(C(=O)Nc4ccc5nc(N)[nH]c5c4)c3O" 7YM SMILES CACTVS 3.385 "Cc1onc(C)c1NC(=O)NCc2cccc(c2)n3ncc(C(=O)Nc4ccc5nc(N)[nH]c5c4)c3O" 7YM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)[nH]c(n5)N)O" 7YM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)[nH]c(n5)N)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 7YM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-azanyl-3~{H}-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-oxidanyl-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 7YM "Create component" 2016-12-13 RCSB 7YM "Initial release" 2017-06-21 RCSB #