data_91Y # _chem_comp.id 91Y _chem_comp.name "3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-28 _chem_comp.pdbx_modified_date 2017-05-26 _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 364.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91Y _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 5VAD _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 91Y N3 N1 N 0 1 N N N -36.322 8.110 32.454 -2.221 -0.448 0.235 N3 91Y 1 91Y C4 C1 C 0 1 Y N N -34.927 8.096 32.616 -1.724 -1.739 0.120 C4 91Y 2 91Y C6 C2 C 0 1 Y N N -32.816 7.234 32.149 -2.076 -4.003 0.047 C6 91Y 3 91Y C7 C3 C 0 1 Y N N -32.234 8.149 33.028 -0.713 -4.216 -0.107 C7 91Y 4 91Y C10 C4 C 0 1 N N N -35.131 10.014 34.271 0.582 -0.805 -0.090 C10 91Y 5 91Y N12 N2 N 0 1 N N N -34.509 11.047 34.885 1.887 -1.005 -0.359 N12 91Y 6 91Y C13 C5 C 0 1 N N N -35.237 12.055 35.667 2.808 0.133 -0.407 C13 91Y 7 91Y C15 C6 C 0 1 Y N N -33.656 12.773 37.349 5.197 0.511 -0.632 C15 91Y 8 91Y C17 C7 C 0 1 Y N N -32.106 12.627 39.164 7.367 1.482 -0.325 C17 91Y 9 91Y C20 C8 C 0 1 Y N N -34.423 11.750 37.925 4.869 0.831 0.672 C20 91Y 10 91Y C21 C9 C 0 1 N N N -35.623 11.471 37.053 3.458 0.372 0.973 C21 91Y 11 91Y C22 C10 C 0 1 N N N -38.637 7.412 31.858 -4.090 1.163 0.409 C22 91Y 12 91Y C24 C11 C 0 1 N N N -39.181 6.778 29.429 -6.166 2.545 0.569 C24 91Y 13 91Y C26 C12 C 0 1 N N N -38.847 9.188 30.022 -4.175 3.419 -0.662 C26 91Y 14 91Y O1 O1 O 0 1 N N N -36.661 6.126 31.426 -4.315 -1.179 0.227 O1 91Y 15 91Y C2 C13 C 0 1 N N N -37.124 7.164 31.888 -3.551 -0.239 0.284 C2 91Y 16 91Y N5 N3 N 0 1 Y N N -34.132 7.238 31.967 -2.551 -2.777 0.157 N5 91Y 17 91Y N8 N4 N 0 1 Y N N -32.997 9.012 33.686 0.118 -3.194 -0.151 N8 91Y 18 91Y C9 C14 C 0 1 Y N N -34.324 9.026 33.512 -0.348 -1.953 -0.042 C9 91Y 19 91Y O11 O2 O 0 1 N N N -36.347 9.884 34.334 0.169 0.320 0.112 O11 91Y 20 91Y C14 C15 C 0 1 N N N -34.303 13.214 36.058 4.029 -0.186 -1.297 C14 91Y 21 91Y C16 C16 C 0 1 Y N N -32.490 13.218 37.965 6.447 0.838 -1.128 C16 91Y 22 91Y C18 C17 C 0 1 Y N N -32.865 11.602 39.744 7.039 1.803 0.979 C18 91Y 23 91Y C19 C18 C 0 1 Y N N -34.031 11.161 39.126 5.793 1.477 1.476 C19 91Y 24 91Y C23 C19 C 0 1 N N N -39.375 6.430 30.922 -5.619 1.121 0.442 C23 91Y 25 91Y C25 C20 C 0 1 N N N -39.632 8.212 29.136 -5.704 3.377 -0.629 C25 91Y 26 91Y C27 C21 C 0 1 N N N -39.015 8.877 31.521 -3.628 1.996 -0.789 C27 91Y 27 91Y H1 H1 H 0 1 N N N -36.790 8.923 32.800 -1.610 0.304 0.285 H1 91Y 28 91Y H2 H2 H 0 1 N N N -32.198 6.525 31.618 -2.751 -4.846 0.083 H2 91Y 29 91Y H3 H3 H 0 1 N N N -31.164 8.154 33.172 -0.332 -5.223 -0.191 H3 91Y 30 91Y H4 H4 H 0 1 N N N -33.516 11.127 34.803 2.217 -1.903 -0.521 H4 91Y 31 91Y H5 H5 H 0 1 N N N -36.127 12.426 35.137 2.296 1.029 -0.758 H5 91Y 32 91Y H6 H6 H 0 1 N N N -31.206 12.964 39.657 8.342 1.736 -0.715 H6 91Y 33 91Y H7 H7 H 0 1 N N N -36.518 11.972 37.451 2.916 1.145 1.517 H7 91Y 34 91Y H8 H8 H 0 1 N N N -35.809 10.389 36.981 3.476 -0.554 1.547 H8 91Y 35 91Y H9 H9 H 0 1 N N N -39.010 7.218 32.874 -3.719 1.614 1.329 H9 91Y 36 91Y H10 H10 H 0 1 N N N -39.774 6.082 28.818 -7.255 2.514 0.592 H10 91Y 37 91Y H11 H11 H 0 1 N N N -38.116 6.676 29.171 -5.794 2.996 1.489 H11 91Y 38 91Y H12 H12 H 0 1 N N N -37.780 9.121 29.764 -3.846 4.012 -1.516 H12 91Y 39 91Y H13 H13 H 0 1 N N N -39.207 10.209 29.830 -3.804 3.870 0.258 H13 91Y 40 91Y H14 H14 H 0 1 N N N -33.543 13.378 35.280 4.200 -1.261 -1.333 H14 91Y 41 91Y H15 H15 H 0 1 N N N -34.877 14.140 36.210 3.876 0.207 -2.302 H15 91Y 42 91Y H16 H16 H 0 1 N N N -31.897 14.004 37.522 6.704 0.588 -2.147 H16 91Y 43 91Y H17 H17 H 0 1 N N N -32.544 11.153 40.673 7.758 2.306 1.609 H17 91Y 44 91Y H18 H18 H 0 1 N N N -34.623 10.374 39.570 5.537 1.728 2.495 H18 91Y 45 91Y H19 H19 H 0 1 N N N -40.450 6.461 31.155 -5.990 0.670 -0.479 H19 91Y 46 91Y H20 H20 H 0 1 N N N -38.990 5.415 31.101 -5.948 0.528 1.295 H20 91Y 47 91Y H21 H21 H 0 1 N N N -39.444 8.446 28.078 -6.075 2.926 -1.550 H21 91Y 48 91Y H22 H22 H 0 1 N N N -40.707 8.308 29.348 -6.094 4.391 -0.539 H22 91Y 49 91Y H23 H23 H 0 1 N N N -38.367 9.552 32.098 -2.539 2.026 -0.813 H23 91Y 50 91Y H24 H24 H 0 1 N N N -40.065 9.046 31.803 -3.999 1.545 -1.710 H24 91Y 51 # 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 91Y C25 C24 SING N N 1 91Y C25 C26 SING N N 2 91Y C24 C23 SING N N 3 91Y C26 C27 SING N N 4 91Y C23 C22 SING N N 5 91Y O1 C2 DOUB N N 6 91Y C27 C22 SING N N 7 91Y C22 C2 SING N N 8 91Y C2 N3 SING N N 9 91Y N5 C6 DOUB Y N 10 91Y N5 C4 SING Y N 11 91Y C6 C7 SING Y N 12 91Y N3 C4 SING N N 13 91Y C4 C9 DOUB Y N 14 91Y C7 N8 DOUB Y N 15 91Y C9 N8 SING Y N 16 91Y C9 C10 SING N N 17 91Y C10 O11 DOUB N N 18 91Y C10 N12 SING N N 19 91Y N12 C13 SING N N 20 91Y C13 C14 SING N N 21 91Y C13 C21 SING N N 22 91Y C14 C15 SING N N 23 91Y C21 C20 SING N N 24 91Y C15 C20 DOUB Y N 25 91Y C15 C16 SING Y N 26 91Y C20 C19 SING Y N 27 91Y C16 C17 DOUB Y N 28 91Y C19 C18 DOUB Y N 29 91Y C17 C18 SING Y N 30 91Y N3 H1 SING N N 31 91Y C6 H2 SING N N 32 91Y C7 H3 SING N N 33 91Y N12 H4 SING N N 34 91Y C13 H5 SING N N 35 91Y C17 H6 SING N N 36 91Y C21 H7 SING N N 37 91Y C21 H8 SING N N 38 91Y C22 H9 SING N N 39 91Y C24 H10 SING N N 40 91Y C24 H11 SING N N 41 91Y C26 H12 SING N N 42 91Y C26 H13 SING N N 43 91Y C14 H14 SING N N 44 91Y C14 H15 SING N N 45 91Y C16 H16 SING N N 46 91Y C18 H17 SING N N 47 91Y C19 H18 SING N N 48 91Y C23 H19 SING N N 49 91Y C23 H20 SING N N 50 91Y C25 H21 SING N N 51 91Y C25 H22 SING N N 52 91Y C27 H23 SING N N 53 91Y C27 H24 SING N N 54 # 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 91Y SMILES ACDLabs 12.01 "N(c3c(C(=O)NC2Cc1c(cccc1)C2)nccn3)C(C4CCCCC4)=O" 91Y InChI InChI 1.03 "InChI=1S/C21H24N4O2/c26-20(14-6-2-1-3-7-14)25-19-18(22-10-11-23-19)21(27)24-17-12-15-8-4-5-9-16(15)13-17/h4-5,8-11,14,17H,1-3,6-7,12-13H2,(H,24,27)(H,23,25,26)" 91Y InChIKey InChI 1.03 OOCYBEPYZJOAIY-UHFFFAOYSA-N 91Y SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC4" 91Y SMILES CACTVS 3.385 "O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC4" 91Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)C4CCCCC4" 91Y SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)C4CCCCC4" # 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 91Y "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide" 91Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(cyclohexylcarbonylamino)-~{N}-(2,3-dihydro-1~{H}-inden-2-yl)pyrazine-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 91Y "Create component" 2017-03-28 RCSB 91Y "Initial release" 2017-05-31 RCSB #