data_DJY # _chem_comp.id DJY _chem_comp.name "3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-30 _chem_comp.pdbx_modified_date 2018-10-26 _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 513.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJY _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 6BFP _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 DJY C01 C1 C 0 1 N N N -3.688 21.934 -23.002 -5.097 4.400 -0.038 C01 DJY 1 DJY C04 C2 C 0 1 Y N N -1.503 20.338 -21.933 -3.251 2.445 0.173 C04 DJY 2 DJY C06 C3 C 0 1 Y N N -0.764 18.734 -20.333 -2.617 0.104 0.183 C06 DJY 3 DJY C07 C4 C 0 1 Y N N -2.088 18.558 -19.901 -3.944 -0.257 -0.037 C07 DJY 4 DJY C09 C5 C 0 1 N N N -4.586 19.042 -20.068 -6.328 0.349 -0.385 C09 DJY 5 DJY C10 C6 C 0 1 N N N -5.009 17.834 -19.622 -6.662 -0.932 -0.486 C10 DJY 6 DJY C11 C7 C 0 1 N N N 0.289 17.991 -19.532 -1.579 -0.937 0.304 C11 DJY 7 DJY C14 C8 C 0 1 Y N N 0.656 15.884 -18.202 -0.920 -3.217 0.207 C14 DJY 8 DJY C15 C9 C 0 1 Y N N 1.062 16.513 -17.023 -1.171 -4.459 0.782 C15 DJY 9 DJY C17 C10 C 0 1 Y N N 1.689 14.399 -16.174 1.050 -5.165 0.206 C17 DJY 10 DJY C18 C11 C 0 1 Y N N 1.222 13.768 -17.311 1.299 -3.918 -0.371 C18 DJY 11 DJY C19 C12 C 0 1 Y N N 0.679 14.516 -18.331 0.318 -2.952 -0.368 C19 DJY 12 DJY C20 C13 C 0 1 N N N 2.222 13.567 -15.046 2.102 -6.205 0.205 C20 DJY 13 DJY N21 N1 N 0 1 N N N 3.045 14.120 -14.073 3.329 -5.943 -0.365 N21 DJY 14 DJY C23 C14 C 0 1 Y N N 0.863 19.859 -21.764 -0.861 1.853 0.521 C23 DJY 15 DJY C24 C15 C 0 1 Y N N 1.460 21.114 -21.638 -0.486 2.490 1.709 C24 DJY 16 DJY C26 C16 C 0 1 Y N N 3.435 20.245 -22.680 1.763 2.536 0.873 C26 DJY 17 DJY C28 C17 C 0 1 Y N N 1.601 18.835 -22.359 0.125 1.582 -0.448 C28 DJY 18 DJY C29 C18 C 0 1 N N N 1.044 17.438 -22.572 -0.252 0.910 -1.711 C29 DJY 19 DJY C32 C19 C 0 1 N N N 4.875 20.375 -23.161 3.187 2.903 1.055 C32 DJY 20 DJY N34 N2 N 0 1 N N N 5.392 19.330 -23.978 4.084 2.622 0.090 N34 DJY 21 DJY C35 C20 C 0 1 N N N 6.752 19.344 -24.439 5.492 2.985 0.270 C35 DJY 22 DJY C38 C21 C 0 1 N N N 6.906 19.526 -26.978 7.767 2.954 -1.021 C38 DJY 23 DJY O02 O1 O 0 1 N N N -3.930 20.838 -22.120 -5.524 3.041 -0.156 O02 DJY 24 DJY C03 C22 C 0 1 Y N N -2.830 20.152 -21.529 -4.569 2.083 -0.045 C03 DJY 25 DJY C05 C23 C 0 1 Y N N -0.458 19.650 -21.326 -2.269 1.465 0.288 C05 DJY 26 DJY C08 C24 C 0 1 Y N N -3.132 19.257 -20.507 -4.921 0.729 -0.152 C08 DJY 27 DJY O12 O2 O 0 1 N N N 1.327 18.514 -19.202 -0.421 -0.621 0.496 O12 DJY 28 DJY N13 N3 N 0 1 N N N -0.037 16.690 -19.125 -1.914 -2.238 0.203 N13 DJY 29 DJY C16 C25 C 0 1 Y N N 1.606 15.765 -16.002 -0.194 -5.429 0.783 C16 DJY 30 DJY N22 N4 N 0 1 N N N 1.815 12.330 -14.890 1.868 -7.369 0.743 N22 DJY 31 DJY C25 C26 C 0 1 Y N N 2.762 21.302 -22.083 0.841 2.832 1.882 C25 DJY 32 DJY N27 N5 N 0 1 Y N N 2.850 19.049 -22.785 1.385 1.924 -0.238 N27 DJY 33 DJY O30 O3 O 0 1 N N N 0.020 17.277 -23.307 -1.408 0.594 -1.909 O30 DJY 34 DJY O31 O4 O 0 1 N N N 1.608 16.437 -22.047 0.686 0.648 -2.641 O31 DJY 35 DJY O33 O5 O 0 1 N N N 5.560 21.328 -22.822 3.546 3.457 2.076 O33 DJY 36 DJY C36 C27 C 0 1 N N N 7.063 20.231 -25.646 6.291 2.558 -0.963 C36 DJY 37 DJY C37 C28 C 0 1 N N N 5.930 20.615 -26.572 7.376 1.497 -0.769 C37 DJY 38 DJY H013 H1 H 0 0 N N N -4.647 22.337 -23.359 -4.368 4.621 -0.818 H013 DJY 39 DJY H012 H2 H 0 0 N N N -3.137 22.721 -22.466 -5.956 5.062 -0.146 H012 DJY 40 DJY H011 H3 H 0 0 N N N -3.093 21.589 -23.861 -4.640 4.553 0.940 H011 DJY 41 DJY H041 H4 H 0 0 N N N -1.286 21.030 -22.733 -2.984 3.488 0.250 H041 DJY 42 DJY H071 H5 H 0 0 N N N -2.300 17.875 -19.092 -4.215 -1.299 -0.119 H071 DJY 43 DJY H091 H6 H 0 0 N N N -5.283 19.866 -20.115 -7.087 1.112 -0.473 H091 DJY 44 DJY H101 H7 H 0 0 N N N -6.036 17.700 -19.317 -7.691 -1.210 -0.656 H101 DJY 45 DJY H102 H8 H 0 0 N N N -4.319 17.005 -19.572 -5.904 -1.696 -0.397 H102 DJY 46 DJY H151 H9 H 0 0 N N N 0.950 17.581 -16.912 -2.134 -4.662 1.228 H151 DJY 47 DJY H181 H10 H 0 0 N N N 1.283 12.693 -17.399 2.260 -3.712 -0.817 H181 DJY 48 DJY H191 H11 H 0 0 N N N 0.280 14.038 -19.213 0.510 -1.987 -0.814 H191 DJY 49 DJY H212 H12 H 0 0 N N N 3.313 13.577 -13.277 3.503 -5.077 -0.765 H212 DJY 50 DJY H241 H13 H 0 0 N N N 0.913 21.934 -21.197 -1.217 2.708 2.473 H241 DJY 51 DJY H341 H14 H 0 0 N N N 4.795 18.570 -24.236 3.798 2.180 -0.725 H341 DJY 52 DJY H352 H15 H 0 0 N N N 7.023 18.312 -24.706 5.575 4.064 0.401 H352 DJY 53 DJY H351 H16 H 0 0 N N N 7.383 19.685 -23.605 5.887 2.480 1.151 H351 DJY 54 DJY H382 H17 H 0 0 N N N 6.578 18.477 -27.010 8.184 3.203 -1.997 H382 DJY 55 DJY H381 H18 H 0 0 N N N 7.630 19.709 -27.786 8.170 3.520 -0.180 H381 DJY 56 DJY H131 H19 H 0 0 N N N -0.855 16.289 -19.537 -2.847 -2.494 0.126 H131 DJY 57 DJY H161 H20 H 0 0 N N N 1.957 16.234 -15.095 -0.389 -6.393 1.229 H161 DJY 58 DJY H1 H21 H 0 1 N N N 2.168 11.923 -14.047 2.557 -8.051 0.742 H1 DJY 59 DJY H251 H23 H 0 0 N N N 3.246 22.260 -21.966 1.162 3.332 2.783 H251 DJY 60 DJY H3 H24 H 0 1 N N N 1.147 15.645 -22.298 0.392 0.207 -3.450 H3 DJY 61 DJY H361 H25 H 0 0 N N N 7.897 20.941 -25.545 5.736 2.545 -1.901 H361 DJY 62 DJY H372 H26 H 0 0 N N N 5.946 21.587 -27.086 7.535 0.786 -1.580 H372 DJY 63 DJY H371 H27 H 0 0 N N N 4.894 20.355 -26.310 7.521 1.103 0.237 H371 DJY 64 DJY H211 H28 H 0 0 N N N 3.369 15.061 -14.168 4.019 -6.625 -0.366 H211 DJY 65 # 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 DJY C38 C37 SING N N 1 DJY C38 C36 SING N N 2 DJY C37 C36 SING N N 3 DJY C36 C35 SING N N 4 DJY C35 N34 SING N N 5 DJY N34 C32 SING N N 6 DJY O30 C29 DOUB N N 7 DJY C32 O33 DOUB N N 8 DJY C32 C26 SING N N 9 DJY C01 O02 SING N N 10 DJY N27 C26 DOUB Y N 11 DJY N27 C28 SING Y N 12 DJY C26 C25 SING Y N 13 DJY C29 C28 SING N N 14 DJY C29 O31 SING N N 15 DJY C28 C23 DOUB Y N 16 DJY O02 C03 SING N N 17 DJY C25 C24 DOUB Y N 18 DJY C04 C03 DOUB Y N 19 DJY C04 C05 SING Y N 20 DJY C23 C24 SING Y N 21 DJY C23 C05 SING N N 22 DJY C03 C08 SING Y N 23 DJY C05 C06 DOUB Y N 24 DJY C08 C09 SING N N 25 DJY C08 C07 DOUB Y N 26 DJY C06 C07 SING Y N 27 DJY C06 C11 SING N N 28 DJY C09 C10 DOUB N N 29 DJY C11 O12 DOUB N N 30 DJY C11 N13 SING N N 31 DJY N13 C14 SING N N 32 DJY C19 C14 DOUB Y N 33 DJY C19 C18 SING Y N 34 DJY C14 C15 SING Y N 35 DJY C18 C17 DOUB Y N 36 DJY C15 C16 DOUB Y N 37 DJY C17 C16 SING Y N 38 DJY C17 C20 SING N N 39 DJY C20 N22 DOUB N N 40 DJY C20 N21 SING N N 41 DJY C01 H013 SING N N 42 DJY C01 H012 SING N N 43 DJY C01 H011 SING N N 44 DJY C04 H041 SING N N 45 DJY C07 H071 SING N N 46 DJY C09 H091 SING N N 47 DJY C10 H101 SING N N 48 DJY C10 H102 SING N N 49 DJY C15 H151 SING N N 50 DJY C18 H181 SING N N 51 DJY C19 H191 SING N N 52 DJY N21 H212 SING N N 53 DJY C24 H241 SING N N 54 DJY N34 H341 SING N N 55 DJY C35 H352 SING N N 56 DJY C35 H351 SING N N 57 DJY C38 H382 SING N N 58 DJY C38 H381 SING N N 59 DJY N13 H131 SING N N 60 DJY C16 H161 SING N N 61 DJY N22 H1 SING N N 62 DJY C25 H251 SING N N 63 DJY O31 H3 SING N N 64 DJY C36 H361 SING N N 65 DJY C37 H372 SING N N 66 DJY C37 H371 SING N N 67 DJY N21 H211 SING N N 68 # 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 DJY SMILES ACDLabs 12.01 "COc1cc(c(cc1[C@H]=C)C(=O)Nc2ccc(\C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C(O)=O" DJY InChI InChI 1.03 "InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)" DJY InChIKey InChI 1.03 TUWMKPVJGGWGNL-UHFFFAOYSA-N DJY SMILES_CANONICAL CACTVS 3.385 "COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4" DJY SMILES CACTVS 3.385 "COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4" DJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\c1ccc(cc1)NC(=O)c2cc(c(cc2c3ccc(nc3C(=O)O)C(=O)NCC4CC4)OC)C=C)/N" DJY SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c3ccc(nc3C(=O)O)C(=O)NCC4CC4" # 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 DJY "SYSTEMATIC NAME" ACDLabs 12.01 "3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid" DJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxy-phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJY "Create component" 2017-10-30 RCSB DJY "Other modification" 2017-11-27 RCSB DJY "Initial release" 2018-10-31 RCSB #