data_7SJ # _chem_comp.id 7SJ _chem_comp.name "2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-05 _chem_comp.pdbx_modified_date 2017-02-17 _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 352.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7SJ _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 5U3I _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 7SJ C01 C1 C 0 1 N N N 25.338 -4.628 -20.355 -5.676 3.146 0.074 C01 7SJ 1 7SJ C04 C2 C 0 1 Y N N 28.518 -6.427 -20.665 -4.762 -0.377 -0.300 C04 7SJ 2 7SJ C06 C3 C 0 1 N N N 30.203 -8.434 -20.620 -3.617 -2.591 -0.477 C06 7SJ 3 7SJ C10 C4 C 0 1 N N N 27.841 -11.103 -19.851 -0.023 -0.405 0.311 C10 7SJ 4 7SJ C11 C5 C 0 1 Y N N 28.795 -12.263 -19.988 1.164 -1.333 0.341 C11 7SJ 5 7SJ C12 C6 C 0 1 Y N N 29.840 -12.390 -19.060 0.994 -2.695 0.169 C12 7SJ 6 7SJ C13 C7 C 0 1 Y N N 30.736 -13.451 -19.137 2.115 -3.513 0.203 C13 7SJ 7 7SJ C14 C8 C 0 1 Y N N 30.577 -14.370 -20.154 3.361 -2.948 0.407 C14 7SJ 8 7SJ C17 C9 C 0 1 Y N N 27.681 -13.179 -21.997 2.650 0.624 0.723 C17 7SJ 9 7SJ C18 C10 C 0 1 Y N N 26.309 -13.380 -21.924 2.103 1.396 1.708 C18 7SJ 10 7SJ C19 C11 C 0 1 Y N N 25.806 -13.138 -23.213 2.545 2.706 1.520 C19 7SJ 11 7SJ N21 N1 N 0 1 Y N N 27.922 -12.805 -23.305 3.419 1.440 -0.053 N21 7SJ 12 7SJ C22 C12 C 0 1 N N N 29.187 -12.467 -23.995 4.194 1.036 -1.228 C22 7SJ 13 7SJ C23 C13 C 0 1 N N N 30.443 -12.215 -23.149 3.641 1.737 -2.470 C23 7SJ 14 7SJ C24 C14 C 0 1 N N N 29.024 -11.225 -24.850 5.660 1.429 -1.032 C24 7SJ 15 7SJ O02 O1 O 0 1 N N N 26.739 -4.811 -20.609 -5.820 1.738 -0.128 O02 7SJ 16 7SJ C03 C15 C 0 1 Y N N 27.158 -6.127 -20.437 -4.684 0.994 -0.110 C03 7SJ 17 7SJ C05 C16 C 0 1 Y N N 28.872 -7.774 -20.479 -3.584 -1.133 -0.279 C05 7SJ 18 7SJ C08 C17 C 0 1 Y N N 27.945 -8.713 -20.102 -2.368 -0.459 -0.063 C08 7SJ 19 7SJ O09 O2 O 0 1 N N N 28.585 -9.920 -19.988 -1.197 -1.143 -0.033 O09 7SJ 20 7SJ N15 N2 N 0 1 Y N N 29.586 -14.290 -21.068 3.497 -1.648 0.569 N15 7SJ 21 7SJ C16 C18 C 0 1 Y N N 28.707 -13.250 -20.962 2.451 -0.830 0.536 C16 7SJ 22 7SJ N20 N3 N 0 1 Y N N 26.782 -12.791 -24.044 3.326 2.736 0.471 N20 7SJ 23 7SJ C25 C19 C 0 1 Y N N 26.622 -8.334 -19.909 -2.386 0.916 0.119 C25 7SJ 24 7SJ N26 N4 N 0 1 Y N N 26.218 -7.048 -20.083 -3.520 1.587 0.091 N26 7SJ 25 7SJ H012 H1 H 0 0 N N N 25.072 -3.572 -20.508 -6.657 3.620 0.035 H012 7SJ 26 7SJ H013 H2 H 0 0 N N N 24.755 -5.256 -21.045 -5.223 3.328 1.048 H013 7SJ 27 7SJ H011 H3 H 0 0 N N N 25.113 -4.916 -19.318 -5.040 3.562 -0.707 H011 7SJ 28 7SJ H041 H4 H 0 0 N N N 29.235 -5.676 -20.961 -5.718 -0.854 -0.458 H041 7SJ 29 7SJ H1 H5 H 0 1 N N N 30.494 -9.390 -20.210 -4.559 -3.093 -0.641 H1 7SJ 30 7SJ H101 H8 H 0 0 N N N 27.358 -11.130 -18.863 -0.154 0.049 1.294 H101 7SJ 31 7SJ H102 H9 H 0 0 N N N 27.072 -11.155 -20.636 0.145 0.377 -0.430 H102 7SJ 32 7SJ H121 H10 H 0 0 N N N 29.950 -11.655 -18.276 0.011 -3.113 0.011 H121 7SJ 33 7SJ H131 H11 H 0 0 N N N 31.536 -13.553 -18.419 2.016 -4.580 0.072 H131 7SJ 34 7SJ H141 H12 H 0 0 N N N 31.276 -15.190 -20.222 4.235 -3.582 0.434 H141 7SJ 35 7SJ H181 H13 H 0 0 N N N 25.742 -13.665 -21.050 1.444 1.054 2.493 H181 7SJ 36 7SJ H191 H14 H 0 0 N N N 24.766 -13.223 -23.491 2.286 3.553 2.138 H191 7SJ 37 7SJ H221 H15 H 0 0 N N N 29.424 -13.298 -24.676 4.122 -0.044 -1.358 H221 7SJ 38 7SJ H231 H16 H 0 0 N N N 30.627 -13.082 -22.497 3.787 2.813 -2.376 H231 7SJ 39 7SJ H232 H17 H 0 0 N N N 31.308 -12.066 -23.812 4.164 1.375 -3.355 H232 7SJ 40 7SJ H233 H18 H 0 0 N N N 30.295 -11.317 -22.532 2.576 1.522 -2.564 H233 7SJ 41 7SJ H241 H19 H 0 0 N N N 29.976 -10.996 -25.351 6.055 0.930 -0.147 H241 7SJ 42 7SJ H242 H20 H 0 0 N N N 28.245 -11.401 -25.607 6.237 1.128 -1.906 H242 7SJ 43 7SJ H243 H21 H 0 0 N N N 28.732 -10.377 -24.213 5.732 2.509 -0.902 H243 7SJ 44 7SJ H251 H22 H 0 0 N N N 25.898 -9.079 -19.614 -1.459 1.444 0.285 H251 7SJ 45 7SJ O1 O3 O 0 1 N N N 30.999 -7.580 -21.382 -2.586 -3.229 -0.454 O1 7SJ 46 # 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 7SJ C24 C22 SING N N 1 7SJ N20 N21 SING Y N 2 7SJ N20 C19 DOUB Y N 3 7SJ C22 N21 SING N N 4 7SJ C22 C23 SING N N 5 7SJ N21 C17 SING Y N 6 7SJ C19 C18 SING Y N 7 7SJ C17 C18 DOUB Y N 8 7SJ C17 C16 SING N N 9 7SJ N15 C16 DOUB Y N 10 7SJ N15 C14 SING Y N 11 7SJ C16 C11 SING Y N 12 7SJ C04 C05 DOUB Y N 13 7SJ C04 C03 SING Y N 14 7SJ C06 C05 SING N N 15 7SJ O02 C03 SING N N 16 7SJ O02 C01 SING N N 17 7SJ C05 C08 SING Y N 18 7SJ C03 N26 DOUB Y N 19 7SJ C14 C13 DOUB Y N 20 7SJ C08 O09 SING N N 21 7SJ C08 C25 DOUB Y N 22 7SJ N26 C25 SING Y N 23 7SJ O09 C10 SING N N 24 7SJ C11 C10 SING N N 25 7SJ C11 C12 DOUB Y N 26 7SJ C13 C12 SING Y N 27 7SJ C01 H012 SING N N 28 7SJ C01 H013 SING N N 29 7SJ C01 H011 SING N N 30 7SJ C04 H041 SING N N 31 7SJ C06 H1 SING N N 32 7SJ C10 H101 SING N N 33 7SJ C10 H102 SING N N 34 7SJ C12 H121 SING N N 35 7SJ C13 H131 SING N N 36 7SJ C14 H141 SING N N 37 7SJ C18 H181 SING N N 38 7SJ C19 H191 SING N N 39 7SJ C22 H221 SING N N 40 7SJ C23 H231 SING N N 41 7SJ C23 H232 SING N N 42 7SJ C23 H233 SING N N 43 7SJ C24 H241 SING N N 44 7SJ C24 H242 SING N N 45 7SJ C24 H243 SING N N 46 7SJ C25 H251 SING N N 47 7SJ C06 O1 DOUB N N 48 # 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 7SJ SMILES ACDLabs 12.01 "COc3cc(C=O)c(OCc1cccnc1c2ccnn2C(C)C)cn3" 7SJ InChI InChI 1.03 "InChI=1S/C19H20N4O3/c1-13(2)23-16(6-8-22-23)19-14(5-4-7-20-19)12-26-17-10-21-18(25-3)9-15(17)11-24/h4-11,13H,12H2,1-3H3" 7SJ InChIKey InChI 1.03 GAEJJNBICDATLS-UHFFFAOYSA-N 7SJ SMILES_CANONICAL CACTVS 3.385 "COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1" 7SJ SMILES CACTVS 3.385 "COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1" 7SJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC" 7SJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC" # 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 7SJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde" 7SJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]pyridine-4-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7SJ "Create component" 2016-12-05 RCSB 7SJ "Initial release" 2017-02-22 RCSB #