data_087 # _chem_comp.id 087 _chem_comp.name "2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 Cl3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-12 _chem_comp.pdbx_modified_date 2012-01-06 _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 430.716 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 087 _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 3U2D _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 087 C1 C1 C 0 1 N N N 5.568 8.367 23.618 6.830 -0.758 2.638 C1 087 1 087 CL1 CL1 CL 0 0 N N N -4.897 -1.458 23.067 -6.439 -2.699 -0.878 CL1 087 2 087 C2 C2 C 0 1 Y N N 4.270 7.623 23.530 5.957 -0.423 1.457 C2 087 3 087 CL2 CL2 CL 0 0 N N N 0.934 6.570 21.884 5.279 0.848 -2.183 CL2 087 4 087 C3 C3 C 0 1 Y N N 3.360 7.678 22.522 6.390 0.069 0.271 C3 087 5 087 CL3 CL3 CL 0 0 N N N 3.408 8.650 21.055 8.037 0.419 -0.149 CL3 087 6 087 C4 C4 C 0 1 Y N N 2.327 6.795 22.875 5.273 0.243 -0.556 C4 087 7 087 C5 C5 C 0 1 Y N N 2.628 6.223 24.109 4.167 -0.156 0.167 C5 087 8 087 N6 N6 N 0 1 Y N N 3.851 6.742 24.481 4.609 -0.569 1.406 N6 087 9 087 C8 C8 C 0 1 N N N 1.911 5.224 24.915 2.778 -0.147 -0.299 C8 087 10 087 O9 O9 O 0 1 N N N 2.429 4.855 25.970 2.516 0.239 -1.423 O9 087 11 087 N10 N10 N 0 1 N N N 0.729 4.688 24.495 1.791 -0.566 0.518 N10 087 12 087 C11 C11 C 0 1 N N N 0.041 3.653 25.279 0.402 -0.557 0.052 C11 087 13 087 C12 C12 C 0 1 N N N -1.412 3.529 24.783 -0.407 -1.595 0.835 C12 087 14 087 C13 C13 C 0 1 N N N -2.084 2.259 25.340 -1.869 -1.538 0.387 C13 087 15 087 N14 N14 N 0 1 N N N -1.229 1.098 25.035 -2.404 -0.192 0.627 N14 087 16 087 C15 C15 C 0 1 N N N 0.092 1.137 25.664 -1.673 0.816 -0.152 C15 087 17 087 C16 C16 C 0 1 N N N 0.822 2.341 25.050 -0.205 0.830 0.278 C16 087 18 087 C17 C17 C 0 1 Y N N -1.829 -0.155 24.987 -3.766 -0.141 0.353 C17 087 19 087 C18 C18 C 0 1 Y N N -1.317 -1.249 25.695 -4.457 1.054 0.520 C18 087 20 087 C19 C19 C 0 1 Y N N -1.951 -2.493 25.604 -5.824 1.090 0.241 C19 087 21 087 C20 C20 C 0 1 Y N N -3.083 -2.582 24.775 -6.441 -0.088 -0.196 C20 087 22 087 C21 C21 C 0 1 Y N N -3.512 -1.445 24.104 -5.683 -1.234 -0.336 C21 087 23 087 N22 N22 N 0 1 Y N N -2.887 -0.293 24.220 -4.390 -1.230 -0.068 N22 087 24 087 C24 C24 C 0 1 N N N -1.440 -3.665 26.367 -6.601 2.340 0.405 C24 087 25 087 O25 O25 O 0 1 N N N -0.242 -3.848 26.490 -6.049 3.353 0.786 O25 087 26 087 N26 N26 N 0 1 N N N -2.290 -4.544 26.938 -7.921 2.354 0.131 N26 087 27 087 H1 H1 H 0 1 N N N 5.407 9.326 24.132 6.927 0.119 3.278 H1 087 28 087 H1A H1A H 0 1 N N N 6.297 7.767 24.182 6.379 -1.573 3.204 H1A 087 29 087 H1B H1B H 0 1 N N N 5.953 8.554 22.605 7.816 -1.062 2.286 H1B 087 30 087 HN10 HN10 H 0 0 N N N 0.323 5.005 23.638 2.000 -0.874 1.413 HN10 087 31 087 H11 H11 H 0 1 N N N 0.008 3.894 26.352 0.373 -0.799 -1.010 H11 087 32 087 H12 H12 H 0 1 N N N -1.980 4.409 25.119 -0.006 -2.590 0.643 H12 087 33 087 H12A H12A H 0 0 N N N -1.410 3.479 23.684 -0.344 -1.376 1.901 H12A 087 34 087 H13 H13 H 0 1 N N N -2.208 2.352 26.429 -1.933 -1.771 -0.676 H13 087 35 087 H13A H13A H 0 0 N N N -3.071 2.126 24.873 -2.451 -2.266 0.953 H13A 087 36 087 H15 H15 H 0 1 N N N -0.002 1.256 26.754 -1.737 0.572 -1.213 H15 087 37 087 H15A H15A H 0 0 N N N 0.644 0.207 25.464 -2.112 1.798 0.022 H15A 087 38 087 H16 H16 H 0 1 N N N 0.929 2.176 23.968 -0.139 1.088 1.335 H16 087 39 087 H16A H16A H 0 0 N N N 1.813 2.432 25.519 0.341 1.566 -0.312 H16A 087 40 087 H18 H18 H 0 1 N N N -0.436 -1.133 26.309 -3.944 1.942 0.860 H18 087 41 087 H20 H20 H 0 1 N N N -3.609 -3.518 24.662 -7.497 -0.100 -0.422 H20 087 42 087 HN26 HN26 H 0 0 N N N -1.932 -5.326 27.449 -8.362 1.546 -0.174 HN26 087 43 087 HN2A HN2A H 0 0 N N N -3.278 -4.414 26.850 -8.430 3.173 0.238 HN2A 087 44 087 HN6 HN6 H 0 1 N N N 4.350 6.509 25.315 4.049 -0.906 2.122 HN6 087 45 # 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 087 C1 C2 SING N N 1 087 C1 H1 SING N N 2 087 C1 H1A SING N N 3 087 C1 H1B SING N N 4 087 CL1 C21 SING N N 5 087 C2 C3 DOUB Y N 6 087 C2 N6 SING Y N 7 087 CL2 C4 SING N N 8 087 C3 C4 SING Y N 9 087 CL3 C3 SING N N 10 087 C4 C5 DOUB Y N 11 087 C5 N6 SING Y N 12 087 C5 C8 SING N N 13 087 N10 C8 SING N N 14 087 C8 O9 DOUB N N 15 087 N10 C11 SING N N 16 087 N10 HN10 SING N N 17 087 C12 C11 SING N N 18 087 C16 C11 SING N N 19 087 C11 H11 SING N N 20 087 C12 C13 SING N N 21 087 C12 H12 SING N N 22 087 C12 H12A SING N N 23 087 N14 C13 SING N N 24 087 C13 H13 SING N N 25 087 C13 H13A SING N N 26 087 C17 N14 SING N N 27 087 N14 C15 SING N N 28 087 C16 C15 SING N N 29 087 C15 H15 SING N N 30 087 C15 H15A SING N N 31 087 C16 H16 SING N N 32 087 C16 H16A SING N N 33 087 N22 C17 DOUB Y N 34 087 C17 C18 SING Y N 35 087 C19 C18 DOUB Y N 36 087 C18 H18 SING N N 37 087 C20 C19 SING Y N 38 087 C19 C24 SING N N 39 087 C21 C20 DOUB Y N 40 087 C20 H20 SING N N 41 087 C21 N22 SING Y N 42 087 C24 O25 DOUB N N 43 087 C24 N26 SING N N 44 087 N26 HN26 SING N N 45 087 N26 HN2A SING N N 46 087 N6 HN6 SING N N 47 # 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 087 SMILES ACDLabs 12.01 "Clc1c(Cl)c(nc1C(=O)NC3CCN(c2nc(Cl)cc(C(=O)N)c2)CC3)C" 087 InChI InChI 1.03 "InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)" 087 InChIKey InChI 1.03 DDZQOAWVENUEIU-UHFFFAOYSA-N 087 SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(N)=O)c(Cl)c1Cl" 087 SMILES CACTVS 3.370 "Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(N)=O)c(Cl)c1Cl" 087 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O)N)Cl)Cl" 087 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O)N)Cl)Cl" # 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 087 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide" 087 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[4-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]piperidin-1-yl]-6-chloranyl-pyridine-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 087 "Create component" 2011-10-12 RCSB #