data_S0L # _chem_comp.id S0L _chem_comp.name "4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-13 _chem_comp.pdbx_modified_date 2018-09-14 _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 411.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0L _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 6E2O _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 S0L N01 N1 N 0 1 N N N 15.049 -25.685 -26.712 -0.828 2.056 -0.213 N01 S0L 1 S0L C02 C1 C 0 1 Y N N 13.813 -25.482 -26.057 -2.180 1.809 0.045 C02 S0L 2 S0L C03 C2 C 0 1 Y N N 13.870 -25.489 -24.672 -2.699 0.537 -0.140 C03 S0L 3 S0L C04 C3 C 0 1 Y N N 12.755 -25.275 -23.857 -4.048 0.295 0.118 C04 S0L 4 S0L C05 C4 C 0 1 Y N N 11.523 -25.087 -24.470 -4.866 1.336 0.560 C05 S0L 5 S0L C06 C5 C 0 1 Y N N 11.434 -25.091 -25.853 -4.340 2.599 0.741 C06 S0L 6 S0L C07 C6 C 0 1 Y N N 12.572 -25.277 -26.650 -3.002 2.837 0.491 C07 S0L 7 S0L C08 C7 C 0 1 Y N N 13.524 -25.170 -20.319 -5.970 -2.729 -0.393 C08 S0L 8 S0L N09 N2 N 0 1 Y N N 12.221 -25.321 -20.288 -4.744 -3.169 -0.306 N09 S0L 9 S0L N10 N3 N 0 1 Y N N 11.786 -25.374 -21.591 -3.935 -2.187 -0.120 N10 S0L 10 S0L C11 C8 C 0 1 Y N N 12.834 -25.265 -22.404 -4.609 -1.060 -0.077 C11 S0L 11 S0L N12 N4 N 0 1 Y N N 13.949 -25.133 -21.606 -5.929 -1.376 -0.257 N12 S0L 12 S0L C13 C9 C 0 1 N N N 15.285 -25.585 -28.080 0.093 1.110 0.054 C13 S0L 13 S0L O14 O1 O 0 1 N N N 14.471 -25.310 -28.953 -0.257 0.016 0.451 O14 S0L 14 S0L C15 C10 C 0 1 N N N 15.329 -24.949 -21.964 -7.063 -0.449 -0.294 C15 S0L 15 S0L C16 C11 C 0 1 Y N N 16.698 -25.825 -28.488 1.533 1.403 -0.135 C16 S0L 16 S0L C17 C12 C 0 1 Y N N 17.005 -25.835 -29.843 2.478 0.419 0.138 C17 S0L 17 S0L N18 N5 N 0 1 Y N N 17.609 -25.998 -27.514 1.909 2.600 -0.569 N18 S0L 18 S0L C19 C13 C 0 1 Y N N 18.322 -26.065 -30.235 3.828 0.710 -0.046 C19 S0L 19 S0L C20 C14 C 0 1 N N N 15.748 -23.716 -22.740 -8.406 -0.995 -0.783 C20 S0L 20 S0L C21 C15 C 0 1 N N N 16.182 -23.886 -21.319 -8.200 -0.683 0.701 C21 S0L 21 S0L C22 C16 C 0 1 Y N N 19.298 -26.237 -29.251 4.175 1.981 -0.497 C22 S0L 22 S0L C23 C17 C 0 1 Y N N 18.876 -26.205 -27.919 3.177 2.905 -0.751 C23 S0L 23 S0L N24 N6 N 0 1 Y N N 18.603 -26.028 -31.624 4.811 -0.251 0.217 N24 S0L 24 S0L C25 C18 C 0 1 Y N N 17.840 -26.530 -32.655 4.604 -1.519 0.658 C25 S0L 25 S0L N26 N7 N 0 1 Y N N 18.386 -26.266 -33.822 5.761 -2.109 0.784 N26 S0L 26 S0L C27 C19 C 0 1 Y N N 19.535 -25.565 -33.561 6.736 -1.257 0.435 C27 S0L 27 S0L C28 C20 C 0 1 Y N N 19.682 -25.397 -32.215 6.166 -0.092 0.072 C28 S0L 28 S0L C29 C21 C 0 1 N N N 20.472 -25.024 -34.620 8.213 -1.553 0.442 C29 S0L 29 S0L C30 C22 C 0 1 N N N 20.678 -25.799 -35.892 8.848 -2.011 -0.873 C30 S0L 30 S0L C31 C23 C 0 1 N N N 19.849 -24.563 -35.922 9.127 -0.605 -0.337 C31 S0L 31 S0L H1 H1 H 0 1 N N N 15.831 -25.924 -26.136 -0.553 2.908 -0.588 H1 S0L 32 S0L H2 H2 H 0 1 N N N 14.824 -25.669 -24.199 -2.061 -0.264 -0.483 H2 S0L 33 S0L H3 H3 H 0 1 N N N 10.637 -24.938 -23.871 -5.911 1.152 0.761 H3 S0L 34 S0L H4 H4 H 0 1 N N N 10.473 -24.949 -26.324 -4.976 3.402 1.083 H4 S0L 35 S0L H5 H5 H 0 1 N N N 12.485 -25.261 -27.726 -2.595 3.826 0.639 H5 S0L 36 S0L H6 H6 H 0 1 N N N 14.161 -25.088 -19.451 -6.855 -3.329 -0.549 H6 S0L 37 S0L H7 H7 H 0 1 N N N 15.875 -25.863 -22.240 -6.818 0.583 -0.545 H7 S0L 38 S0L H8 H8 H 0 1 N N N 16.235 -25.667 -30.581 2.171 -0.556 0.486 H8 S0L 39 S0L H9 H9 H 0 1 N N N 16.483 -23.802 -23.553 -9.045 -0.322 -1.354 H9 S0L 40 S0L H10 H10 H 0 1 N N N 15.002 -22.950 -22.999 -8.446 -2.044 -1.076 H10 S0L 41 S0L H11 H11 H 0 1 N N N 17.237 -24.095 -21.089 -8.106 -1.527 1.384 H11 S0L 42 S0L H12 H12 H 0 1 N N N 15.756 -23.242 -20.535 -8.704 0.195 1.105 H12 S0L 43 S0L H13 H13 H 0 1 N N N 20.336 -26.388 -29.509 5.212 2.242 -0.650 H13 S0L 44 S0L H14 H14 H 0 1 N N N 19.624 -26.358 -27.156 3.441 3.891 -1.102 H14 S0L 45 S0L H15 H15 H 0 1 N N N 16.914 -27.070 -32.522 3.643 -1.964 0.869 H15 S0L 46 S0L H16 H16 H 0 1 N N N 20.482 -24.875 -31.711 6.677 0.798 -0.262 H16 S0L 47 S0L H17 H17 H 0 1 N N N 21.330 -24.439 -34.258 8.602 -1.982 1.365 H17 S0L 48 S0L H18 H18 H 0 1 N N N 20.200 -26.782 -36.018 9.655 -2.741 -0.814 H18 S0L 49 S0L H19 H19 H 0 1 N N N 21.667 -25.807 -36.374 8.197 -2.099 -1.743 H19 S0L 50 S0L H20 H20 H 0 1 N N N 20.227 -23.659 -36.423 8.660 0.233 -0.855 H20 S0L 51 S0L H21 H21 H 0 1 N N N 18.761 -24.634 -36.066 10.118 -0.410 0.074 H21 S0L 52 # 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 S0L C31 C30 SING N N 1 S0L C31 C29 SING N N 2 S0L C30 C29 SING N N 3 S0L C29 C27 SING N N 4 S0L N26 C27 SING Y N 5 S0L N26 C25 DOUB Y N 6 S0L C27 C28 DOUB Y N 7 S0L C25 N24 SING Y N 8 S0L C28 N24 SING Y N 9 S0L N24 C19 SING N N 10 S0L C19 C17 DOUB Y N 11 S0L C19 C22 SING Y N 12 S0L C17 C16 SING Y N 13 S0L C22 C23 DOUB Y N 14 S0L O14 C13 DOUB N N 15 S0L C16 C13 SING N N 16 S0L C16 N18 DOUB Y N 17 S0L C13 N01 SING N N 18 S0L C23 N18 SING Y N 19 S0L N01 C02 SING N N 20 S0L C07 C02 DOUB Y N 21 S0L C07 C06 SING Y N 22 S0L C02 C03 SING Y N 23 S0L C06 C05 DOUB Y N 24 S0L C03 C04 DOUB Y N 25 S0L C05 C04 SING Y N 26 S0L C04 C11 SING N N 27 S0L C20 C15 SING N N 28 S0L C20 C21 SING N N 29 S0L C11 N12 SING Y N 30 S0L C11 N10 DOUB Y N 31 S0L C15 N12 SING N N 32 S0L C15 C21 SING N N 33 S0L N12 C08 SING Y N 34 S0L N10 N09 SING Y N 35 S0L C08 N09 DOUB Y N 36 S0L N01 H1 SING N N 37 S0L C03 H2 SING N N 38 S0L C05 H3 SING N N 39 S0L C06 H4 SING N N 40 S0L C07 H5 SING N N 41 S0L C08 H6 SING N N 42 S0L C15 H7 SING N N 43 S0L C17 H8 SING N N 44 S0L C20 H9 SING N N 45 S0L C20 H10 SING N N 46 S0L C21 H11 SING N N 47 S0L C21 H12 SING N N 48 S0L C22 H13 SING N N 49 S0L C23 H14 SING N N 50 S0L C25 H15 SING N N 51 S0L C28 H16 SING N N 52 S0L C29 H17 SING N N 53 S0L C30 H18 SING N N 54 S0L C30 H19 SING N N 55 S0L C31 H20 SING N N 56 S0L C31 H21 SING N N 57 # 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 S0L SMILES ACDLabs 12.01 "N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6" S0L InChI InChI 1.03 "InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)" S0L InChIKey InChI 1.03 ZGCMQKWOUIMBEP-UHFFFAOYSA-N S0L SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6" S0L SMILES CACTVS 3.385 "O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6" S0L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6" S0L SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6" # 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 S0L "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide" S0L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-cyclopropylimidazol-1-yl)-~{N}-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-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 S0L "Create component" 2018-07-13 RCSB S0L "Initial release" 2018-09-19 RCSB #