data_35W # _chem_comp.id 35W _chem_comp.name "7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-25 _chem_comp.pdbx_modified_date 2015-09-18 _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 352.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 35W _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 4QPA _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 35W C4 C4 C 0 1 Y N N 2.838 -50.947 -56.227 5.135 -0.669 -0.604 C4 35W 1 35W C5 C5 C 0 1 Y N N 4.179 -50.616 -56.285 5.906 0.427 -0.266 C5 35W 2 35W C6 C6 C 0 1 Y N N 5.002 -50.893 -55.210 6.963 0.283 0.614 C6 35W 3 35W C7 C7 C 0 1 N N N 1.942 -50.654 -57.400 3.987 -0.514 -1.567 C7 35W 4 35W C10 C10 C 0 1 Y N N 2.546 -53.372 -59.700 0.938 0.795 -0.137 C10 35W 5 35W N12 N12 N 0 1 Y N N 0.924 -52.796 -58.331 2.226 -0.949 0.229 N12 35W 6 35W C13 C13 C 0 1 Y N N 3.315 -54.145 -60.710 -0.181 1.764 -0.002 C13 35W 7 35W C17 C17 C 0 1 Y N N 4.797 -54.733 -62.374 -2.281 2.683 0.186 C17 35W 8 35W C20 C20 C 0 1 Y N N 5.927 -52.306 -62.632 -3.633 0.356 0.095 C20 35W 9 35W C21 C21 C 0 1 Y N N 6.336 -53.390 -63.413 -4.291 1.582 0.228 C21 35W 10 35W C24 C24 C 0 1 Y N N 6.191 -49.890 -62.019 -3.776 -2.146 0.023 C24 35W 11 35W C28 C28 C 0 1 Y N N 7.585 -50.799 -63.753 -5.813 -0.880 0.033 C28 35W 12 35W C1 C1 C 0 1 Y N N 4.484 -51.504 -54.083 7.248 -0.956 1.155 C1 35W 13 35W C2 C2 C 0 1 Y N N 3.144 -51.836 -54.027 6.476 -2.052 0.818 C2 35W 14 35W C3 C3 C 0 1 Y N N 2.321 -51.560 -55.102 5.420 -1.909 -0.062 C3 35W 15 35W N8 N8 N 0 1 Y N N 1.944 -51.842 -58.256 2.764 -0.199 -0.824 N8 35W 16 35W C9 C9 C 0 1 Y N N 2.934 -52.212 -59.098 1.962 0.867 -1.034 C9 35W 17 35W C11 C11 C 0 1 Y N N 1.277 -53.712 -59.192 1.135 -0.360 0.643 C11 35W 18 35W C14 C14 C 0 1 Y N N 3.156 -55.454 -61.019 -0.076 3.111 0.088 C14 35W 19 35W N15 N15 N 0 1 Y N N 4.034 -55.814 -62.004 -1.321 3.666 0.200 N15 35W 20 35W C18 C18 C 0 1 Y N N 4.382 -53.637 -61.584 -1.615 1.447 0.052 C18 35W 21 35W N19 N19 N 0 1 Y N N 4.960 -52.453 -61.735 -2.309 0.317 0.010 N19 35W 22 35W N22 N22 N 0 1 Y N N 5.766 -54.569 -63.267 -3.606 2.708 0.265 N22 35W 23 35W C23 C23 C 0 1 Y N N 6.575 -50.983 -62.804 -4.415 -0.903 0.049 C23 35W 24 35W C25 C25 C 0 1 Y N N 6.819 -48.677 -62.210 -4.542 -3.292 -0.024 C25 35W 25 35W N26 N26 N 0 1 Y N N 7.768 -48.546 -63.117 -5.859 -3.226 -0.039 N26 35W 26 35W C27 C27 C 0 1 Y N N 8.160 -49.552 -63.876 -6.502 -2.075 -0.010 C27 35W 27 35W H1 H1 H 0 1 N N N 4.582 -50.142 -57.168 5.684 1.395 -0.689 H1 35W 28 35W H2 H2 H 0 1 N N N 6.049 -50.632 -55.250 7.567 1.140 0.877 H2 35W 29 35W H3 H3 H 0 1 N N N 2.324 -49.787 -57.958 4.205 0.293 -2.266 H3 35W 30 35W H4 H4 H 0 1 N N N 0.921 -50.444 -57.050 3.846 -1.444 -2.118 H4 35W 31 35W H5 H5 H 0 1 N N N 7.124 -53.261 -64.140 -5.368 1.608 0.292 H5 35W 32 35W H6 H6 H 0 1 N N N 5.415 -49.995 -61.275 -2.697 -2.207 0.034 H6 35W 33 35W H7 H7 H 0 1 N N N 7.909 -51.618 -64.378 -6.345 0.060 0.052 H7 35W 34 35W H8 H8 H 0 1 N N N 5.128 -51.722 -53.244 8.075 -1.068 1.842 H8 35W 35 35W H9 H9 H 0 1 N N N 2.741 -52.310 -53.145 6.699 -3.020 1.241 H9 35W 36 35W H10 H10 H 0 1 N N N 1.274 -51.823 -55.063 4.817 -2.765 -0.326 H10 35W 37 35W H11 H11 H 0 1 N N N 3.862 -51.685 -59.264 2.105 1.636 -1.779 H11 35W 38 35W H12 H12 H 0 1 N N N 0.696 -54.580 -59.467 0.496 -0.701 1.444 H12 35W 39 35W H13 H13 H 0 1 N N N 2.440 -56.117 -60.555 0.851 3.664 0.074 H13 35W 40 35W H14 H14 H 0 1 N N N 4.110 -56.730 -62.397 -1.500 4.616 0.283 H14 35W 41 35W H15 H15 H 0 1 N N N 6.531 -47.826 -61.611 -4.056 -4.257 -0.050 H15 35W 42 35W H16 H16 H 0 1 N N N 8.942 -49.396 -64.604 -7.582 -2.067 -0.023 H16 35W 43 # 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 35W C27 C28 DOUB Y N 1 35W C27 N26 SING Y N 2 35W C28 C23 SING Y N 3 35W C21 N22 DOUB Y N 4 35W C21 C20 SING Y N 5 35W N22 C17 SING Y N 6 35W N26 C25 DOUB Y N 7 35W C23 C20 SING N N 8 35W C23 C24 DOUB Y N 9 35W C20 N19 DOUB Y N 10 35W C17 N15 SING Y N 11 35W C17 C18 DOUB Y N 12 35W C25 C24 SING Y N 13 35W N15 C14 SING Y N 14 35W N19 C18 SING Y N 15 35W C18 C13 SING Y N 16 35W C14 C13 DOUB Y N 17 35W C13 C10 SING N N 18 35W C10 C11 SING Y N 19 35W C10 C9 DOUB Y N 20 35W C11 N12 DOUB Y N 21 35W C9 N8 SING Y N 22 35W N12 N8 SING Y N 23 35W N8 C7 SING N N 24 35W C7 C4 SING N N 25 35W C5 C4 DOUB Y N 26 35W C5 C6 SING Y N 27 35W C4 C3 SING Y N 28 35W C6 C1 DOUB Y N 29 35W C3 C2 DOUB Y N 30 35W C1 C2 SING Y N 31 35W C5 H1 SING N N 32 35W C6 H2 SING N N 33 35W C7 H3 SING N N 34 35W C7 H4 SING N N 35 35W C21 H5 SING N N 36 35W C24 H6 SING N N 37 35W C28 H7 SING N N 38 35W C1 H8 SING N N 39 35W C2 H9 SING N N 40 35W C3 H10 SING N N 41 35W C9 H11 SING N N 42 35W C11 H12 SING N N 43 35W C14 H13 SING N N 44 35W N15 H14 SING N N 45 35W C25 H15 SING N N 46 35W C27 H16 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 35W SMILES ACDLabs 12.01 "n1ccc(cc1)c2nc5c(nc2)ncc5c3cn(nc3)Cc4ccccc4" 35W InChI InChI 1.03 "InChI=1S/C21H16N6/c1-2-4-15(5-3-1)13-27-14-17(10-25-27)18-11-23-21-20(18)26-19(12-24-21)16-6-8-22-9-7-16/h1-12,14H,13H2,(H,23,24)" 35W InChIKey InChI 1.03 DXPGARZCBUYRNE-UHFFFAOYSA-N 35W SMILES_CANONICAL CACTVS 3.385 "C(n1cc(cn1)c2c[nH]c3ncc(nc23)c4ccncc4)c5ccccc5" 35W SMILES CACTVS 3.385 "C(n1cc(cn1)c2c[nH]c3ncc(nc23)c4ccncc4)c5ccccc5" 35W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2cc(cn2)c3c[nH]c4c3nc(cn4)c5ccncc5" 35W SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2cc(cn2)c3c[nH]c4c3nc(cn4)c5ccncc5" # 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 35W "SYSTEMATIC NAME" ACDLabs 12.01 "7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine" 35W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[1-(phenylmethyl)pyrazol-4-yl]-2-pyridin-4-yl-5H-pyrrolo[2,3-b]pyrazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 35W "Create component" 2014-06-25 RCSB 35W "Initial release" 2015-09-23 RCSB #