data_KVY # _chem_comp.id KVY _chem_comp.name "4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 468.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVY _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 2KVY _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 KVY N N N 0 1 N N N 32.973 25.198 40.270 -10.418 1.036 -0.081 N KVY 1 KVY C1 C1 C 0 1 Y N N 32.161 24.549 41.141 -9.173 0.395 0.058 C1 KVY 2 KVY N1 N1 N 0 1 Y N N 31.279 23.173 42.642 -7.639 -1.165 0.371 N1 KVY 3 KVY O1 O1 O 0 1 N N N 28.392 23.054 43.362 -4.780 -0.765 0.252 O1 KVY 4 KVY C2 C2 C 0 1 Y N N 30.796 24.869 41.252 -7.914 1.005 -0.034 C2 KVY 5 KVY N2 N2 N 0 1 N N N 28.104 24.906 42.117 -4.990 1.437 0.040 N2 KVY 6 KVY O2 O2 O 0 1 N N N 22.380 26.573 41.796 0.919 1.133 -0.308 O2 KVY 7 KVY C3 C3 C 0 1 Y N N 30.266 24.010 42.185 -6.969 0.019 0.164 C3 KVY 8 KVY N3 N3 N 0 1 Y N N 24.594 24.873 42.703 -1.607 2.536 -0.292 N3 KVY 9 KVY O3 O3 O 0 1 N N N 21.277 32.099 37.462 5.558 -2.719 -0.123 O3 KVY 10 KVY C4 C4 C 0 1 Y N N 32.454 23.535 42.005 -8.976 -0.926 0.310 C4 KVY 11 KVY N4 N4 N 0 1 N N N 23.890 27.830 40.699 -0.067 -0.859 -0.303 N4 KVY 12 KVY O4 O4 O 0 1 N N N 22.547 36.387 35.878 9.358 0.384 0.089 O4 KVY 13 KVY C5 C5 C 0 1 N N N 31.186 22.093 43.627 -7.014 -2.467 0.621 C5 KVY 14 KVY N5 N5 N 0 1 Y N N 21.292 29.795 39.287 2.697 -3.120 -0.195 N5 KVY 15 KVY C6 C6 C 0 1 N N N 28.856 23.913 42.633 -5.514 0.201 0.155 C6 KVY 16 KVY N6 N6 N 0 1 N N N 23.492 32.068 37.431 5.351 -0.518 0.106 N6 KVY 17 KVY C7 C7 C 0 1 Y N N 26.738 25.142 42.218 -3.598 1.602 -0.079 C7 KVY 18 KVY N7 N7 N 0 1 N N N 21.286 34.805 36.788 9.152 2.570 0.410 N7 KVY 19 KVY C8 C8 C 0 1 Y N N 26.037 26.192 41.587 -2.641 0.577 -0.083 C8 KVY 20 KVY C9 C9 C 0 1 Y N N 24.711 26.006 41.910 -1.406 1.176 -0.220 C9 KVY 21 KVY C10 C10 C 0 1 Y N N 25.858 24.366 42.917 -2.940 2.785 -0.202 C10 KVY 22 KVY C11 C11 C 0 1 N N N 23.369 24.237 43.188 -0.557 3.547 -0.435 C11 KVY 23 KVY C12 C12 C 0 1 N N N 23.534 26.800 41.493 -0.113 0.488 -0.280 C12 KVY 24 KVY C13 C13 C 0 1 Y N N 23.088 28.760 40.054 1.173 -1.521 -0.248 C13 KVY 25 KVY C14 C14 C 0 1 Y N N 23.546 29.836 39.258 2.433 -0.911 -0.167 C14 KVY 26 KVY C15 C15 C 0 1 Y N N 22.412 30.461 38.795 3.372 -1.921 -0.135 C15 KVY 27 KVY C16 C16 C 0 1 Y N N 21.721 28.747 40.074 1.364 -2.867 -0.264 C16 KVY 28 KVY C17 C17 C 0 1 N N N 19.881 30.074 39.021 3.315 -4.448 -0.192 C17 KVY 29 KVY C18 C18 C 0 1 N N N 22.307 31.598 37.861 4.826 -1.750 -0.051 C18 KVY 30 KVY C19 C19 C 0 1 N N N 23.643 33.065 36.360 6.804 -0.333 0.080 C19 KVY 31 KVY C20 C20 C 0 1 N N N 23.685 34.515 36.876 7.133 1.148 0.280 C20 KVY 32 KVY C21 C21 C 0 1 N N N 22.476 35.322 36.464 8.627 1.339 0.253 C21 KVY 33 KVY C22 C22 C 0 1 N N N 19.982 35.343 36.403 10.605 2.755 0.383 C22 KVY 34 KVY HN HN H 0 1 N N N 32.633 25.070 39.338 -10.455 1.990 -0.257 HN KVY 35 KVY HNA HNA H 0 1 N N N 33.900 24.829 40.340 -11.238 0.525 -0.004 HNA KVY 36 KVY HN7 HN7 H 0 1 N N N 21.288 33.974 37.345 8.568 3.333 0.541 HN7 KVY 37 KVY HN2 HN2 H 0 1 N N N 28.609 25.579 41.576 -5.573 2.213 0.040 HN2 KVY 38 KVY HN4 HN4 H 0 1 N N N 24.873 27.939 40.554 -0.888 -1.372 -0.357 HN4 KVY 39 KVY HN6 HN6 H 0 1 N N N 24.321 31.718 37.866 4.767 0.245 0.237 HN6 KVY 40 KVY H2 H2 H 0 1 N N N 30.267 25.639 40.710 -7.720 2.050 -0.223 H2 KVY 41 KVY H4 H4 H 0 1 N N N 33.427 23.094 42.164 -9.754 -1.664 0.438 H4 KVY 42 KVY H8 H8 H 0 1 N N N 26.454 26.979 40.977 -2.835 -0.481 0.004 H8 KVY 43 KVY H10 H10 H 0 1 N N N 26.107 23.510 43.527 -3.400 3.762 -0.224 H10 KVY 44 KVY H11 H11 H 0 1 N N N 22.804 24.952 43.805 -0.276 3.921 0.550 H11 KVY 45 KVY H11A H11A H 0 0 N N N 22.754 23.926 42.331 0.314 3.102 -0.916 H11A KVY 46 KVY H11B H11B H 0 0 N N N 23.628 23.355 43.793 -0.927 4.372 -1.044 H11B KVY 47 KVY H14 H14 H 0 1 N N N 24.571 30.109 39.056 2.632 0.150 -0.135 H14 KVY 48 KVY H16 H16 H 0 1 N N N 21.094 28.047 40.607 0.585 -3.612 -0.321 H16 KVY 49 KVY H17 H17 H 0 1 N N N 19.686 29.981 37.942 4.196 -4.437 0.450 H17 KVY 50 KVY H17A H17A H 0 0 N N N 19.255 29.356 39.570 2.601 -5.180 0.184 H17A KVY 51 KVY H17B H17B H 0 0 N N N 19.641 31.096 39.350 3.609 -4.714 -1.207 H17B KVY 52 KVY H19 H19 H 0 1 N N N 24.586 32.861 35.832 7.259 -0.918 0.879 H19 KVY 53 KVY H19A H19A H 0 0 N N N 22.786 32.968 35.678 7.195 -0.665 -0.882 H19A KVY 54 KVY H20 H20 H 0 1 N N N 23.726 34.490 37.975 6.677 1.732 -0.519 H20 KVY 55 KVY H20A H20A H 0 0 N N N 24.582 35.002 36.466 6.741 1.480 1.242 H20A KVY 56 KVY H22 H22 H 0 1 N N N 19.186 34.706 36.815 10.840 3.810 0.526 H22 KVY 57 KVY H22A H22A H 0 0 N N N 19.904 35.364 35.306 11.061 2.171 1.182 H22A KVY 58 KVY H22B H22B H 0 0 N N N 19.876 36.364 36.798 10.996 2.423 -0.579 H22B KVY 59 KVY H5 H5 H 0 1 N N N 31.494 21.145 43.162 -6.090 -2.542 0.048 H5 KVY 60 KVY H5A H5A H 0 1 N N N 31.847 22.315 44.478 -6.792 -2.565 1.683 H5A KVY 61 KVY H5B H5B H 0 1 N N N 30.148 22.008 43.981 -7.696 -3.261 0.317 H5B KVY 62 # 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 KVY HNA N SING N N 1 KVY HN N SING N N 2 KVY N C1 SING N N 3 KVY C1 C2 SING Y N 4 KVY C1 C4 DOUB Y N 5 KVY C4 N1 SING Y N 6 KVY C3 N1 SING Y N 7 KVY N1 C5 SING N N 8 KVY C6 O1 DOUB N N 9 KVY H2 C2 SING N N 10 KVY C2 C3 DOUB Y N 11 KVY HN2 N2 SING N N 12 KVY N2 C7 SING N N 13 KVY N2 C6 SING N N 14 KVY C12 O2 DOUB N N 15 KVY C3 C6 SING N N 16 KVY C9 N3 SING Y N 17 KVY N3 C10 SING Y N 18 KVY N3 C11 SING N N 19 KVY O3 C18 DOUB N N 20 KVY C4 H4 SING N N 21 KVY C13 N4 SING N N 22 KVY HN4 N4 SING N N 23 KVY N4 C12 SING N N 24 KVY O4 C21 DOUB N N 25 KVY H5B C5 SING N N 26 KVY H5 C5 SING N N 27 KVY C5 H5A SING N N 28 KVY C15 N5 SING Y N 29 KVY C17 N5 SING N N 30 KVY N5 C16 SING Y N 31 KVY C19 N6 SING N N 32 KVY N6 HN6 SING N N 33 KVY N6 C18 SING N N 34 KVY C8 C7 SING Y N 35 KVY C7 C10 DOUB Y N 36 KVY C22 N7 SING N N 37 KVY C21 N7 SING N N 38 KVY N7 HN7 SING N N 39 KVY H8 C8 SING N N 40 KVY C8 C9 DOUB Y N 41 KVY C12 C9 SING N N 42 KVY C10 H10 SING N N 43 KVY H11B C11 SING N N 44 KVY C11 H11 SING N N 45 KVY C11 H11A SING N N 46 KVY C14 C13 SING Y N 47 KVY C13 C16 DOUB Y N 48 KVY C15 C14 DOUB Y N 49 KVY H14 C14 SING N N 50 KVY C18 C15 SING N N 51 KVY C16 H16 SING N N 52 KVY H17A C17 SING N N 53 KVY C17 H17B SING N N 54 KVY C17 H17 SING N N 55 KVY H19 C19 SING N N 56 KVY H19A C19 SING N N 57 KVY C19 C20 SING N N 58 KVY C21 C20 SING N N 59 KVY H20 C20 SING N N 60 KVY C20 H20A SING N N 61 KVY H22 C22 SING N N 62 KVY C22 H22B SING N N 63 KVY C22 H22A 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 KVY SMILES ACDLabs 12.01 "O=C(Nc1cc(C(=O)NCCC(=O)NC)n(c1)C)c3cc(NC(=O)c2cc(N)cn2C)cn3C" KVY SMILES_CANONICAL CACTVS 3.370 "CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C" KVY SMILES CACTVS 3.370 "CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C" KVY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)N" KVY SMILES "OpenEye OEToolkits" 1.7.0 "CNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)N" KVY InChI InChI 1.03 "InChI=1S/C22H28N8O4/c1-24-19(31)5-6-25-20(32)17-8-14(11-29(17)3)27-22(34)18-9-15(12-30(18)4)26-21(33)16-7-13(23)10-28(16)2/h7-12H,5-6,23H2,1-4H3,(H,24,31)(H,25,32)(H,26,33)(H,27,34)" KVY InChIKey InChI 1.03 HXPHNDLDCCQYDB-UHFFFAOYSA-N # 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 KVY "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide" KVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-azanyl-1-methyl-N-[1-methyl-5-[[1-methyl-5-[[3-(methylamino)-3-oxo-propyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-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 KVY "Create component" 2010-04-06 RCSB KVY "Modify aromatic_flag" 2011-06-04 RCSB KVY "Modify descriptor" 2011-06-04 RCSB #