data_E44 # _chem_comp.id E44 _chem_comp.name "2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-01 _chem_comp.pdbx_modified_date 2018-06-22 _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 326.780 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E44 _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 6BRF _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 E44 C1 C1 C 0 1 Y N N 16.882 -67.077 -38.742 -2.762 1.387 -0.358 C1 E44 1 E44 C2 C2 C 0 1 Y N N 14.947 -66.811 -39.961 -2.824 -0.509 0.947 C2 E44 2 E44 C3 C3 C 0 1 Y N N 13.545 -66.715 -40.043 -3.440 -1.326 1.911 C3 E44 3 E44 C4 C4 C 0 1 Y N N 12.975 -66.552 -41.261 -2.816 -2.491 2.261 C4 E44 4 E44 C5 C5 C 0 1 Y N N 13.807 -66.480 -42.395 -1.606 -2.838 1.664 C5 E44 5 E44 C6 C6 C 0 1 Y N N 15.719 -66.730 -41.138 -1.595 -0.924 0.383 C6 E44 6 E44 C7 C7 C 0 1 Y N N 17.121 -66.836 -41.014 -0.995 -0.086 -0.593 C7 E44 7 E44 C8 C8 C 0 1 Y N N 17.788 -65.940 -43.266 1.420 -0.066 -0.590 C8 E44 8 E44 C9 C9 C 0 1 Y N N 17.090 -64.737 -43.167 1.419 0.877 0.432 C9 E44 9 E44 C10 C10 C 0 1 Y N N 16.906 -63.940 -44.275 2.604 1.249 1.033 C10 E44 10 E44 C11 C11 C 0 1 Y N N 17.410 -64.336 -45.505 3.798 0.678 0.616 C11 E44 11 E44 C12 C12 C 0 1 N N N 16.671 -62.234 -46.352 4.892 2.015 2.251 C12 E44 12 E44 C13 C13 C 0 1 Y N N 18.105 -65.521 -45.614 3.800 -0.261 -0.402 C13 E44 13 E44 C14 C14 C 0 1 Y N N 18.306 -66.339 -44.501 2.612 -0.637 -1.007 C14 E44 14 E44 C15 C15 C 0 1 N N N 19.081 -67.622 -44.645 2.651 -1.653 -2.118 C15 E44 15 E44 C16 C16 C 0 1 N N N 19.185 -68.451 -43.384 1.279 -2.301 -2.300 C16 E44 16 E44 C17 C17 C 0 1 N N N 19.234 -67.575 -42.180 0.223 -1.195 -2.435 C17 E44 17 E44 N1 N1 N 0 1 Y N N 15.563 -66.984 -38.749 -3.365 0.649 0.546 N1 E44 18 E44 N2 N2 N 0 1 Y N N 15.123 -66.564 -42.358 -1.036 -2.070 0.765 N2 E44 19 E44 N3 N3 N 0 1 N N N 18.005 -66.764 -42.143 0.203 -0.432 -1.182 N3 E44 20 E44 N4 N4 N 0 1 Y N N 17.663 -67.008 -39.809 -1.614 1.039 -0.919 N4 E44 21 E44 O1 O1 O 0 1 N N N 17.224 -63.523 -46.595 4.967 1.041 1.208 O1 E44 22 E44 CL1 CL1 CL 0 0 N N N 17.658 -67.297 -37.205 -3.506 2.878 -0.844 CL1 E44 23 E44 H1 H1 H 0 1 N N N 12.936 -66.770 -39.153 -4.378 -1.041 2.364 H1 E44 24 E44 H2 H2 H 0 1 N N N 11.902 -66.479 -41.361 -3.261 -3.142 2.999 H2 E44 25 E44 H3 H3 H 0 1 N N N 13.337 -66.347 -43.358 -1.123 -3.761 1.950 H3 E44 26 E44 H4 H4 H 0 1 N N N 16.690 -64.427 -42.213 0.488 1.320 0.755 H4 E44 27 E44 H5 H5 H 0 1 N N N 16.369 -63.007 -44.186 2.602 1.983 1.825 H5 E44 28 E44 H6 H6 H 0 1 N N N 16.576 -61.690 -47.303 4.464 2.937 1.857 H6 E44 29 E44 H7 H7 H 0 1 N N N 15.678 -62.342 -45.890 4.261 1.637 3.056 H7 E44 30 E44 H8 H8 H 0 1 N N N 17.332 -61.674 -45.674 5.892 2.213 2.636 H8 E44 31 E44 H9 H9 H 0 1 N N N 18.499 -65.821 -46.574 4.731 -0.703 -0.724 H9 E44 32 E44 H10 H10 H 0 1 N N N 18.589 -68.233 -45.416 2.943 -1.161 -3.046 H10 E44 33 E44 H11 H11 H 0 1 N N N 20.100 -67.370 -44.973 3.383 -2.424 -1.875 H11 E44 34 E44 H12 H12 H 0 1 N N N 18.309 -69.113 -43.314 1.281 -2.916 -3.200 H12 E44 35 E44 H13 H13 H 0 1 N N N 20.101 -69.059 -43.426 1.050 -2.921 -1.433 H13 E44 36 E44 H14 H14 H 0 1 N N N 19.298 -68.194 -41.273 0.486 -0.533 -3.260 H14 E44 37 E44 H15 H15 H 0 1 N N N 20.112 -66.915 -42.236 -0.756 -1.639 -2.615 H15 E44 38 # 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 E44 O1 C12 SING N N 1 E44 O1 C11 SING N N 2 E44 C13 C11 DOUB Y N 3 E44 C13 C14 SING Y N 4 E44 C11 C10 SING Y N 5 E44 C15 C14 SING N N 6 E44 C15 C16 SING N N 7 E44 C14 C8 DOUB Y N 8 E44 C10 C9 DOUB Y N 9 E44 C16 C17 SING N N 10 E44 C8 C9 SING Y N 11 E44 C8 N3 SING N N 12 E44 C5 N2 DOUB Y N 13 E44 C5 C4 SING Y N 14 E44 N2 C6 SING Y N 15 E44 C17 N3 SING N N 16 E44 N3 C7 SING N N 17 E44 C4 C3 DOUB Y N 18 E44 C6 C7 DOUB Y N 19 E44 C6 C2 SING Y N 20 E44 C7 N4 SING Y N 21 E44 C3 C2 SING Y N 22 E44 C2 N1 DOUB Y N 23 E44 N4 C1 DOUB Y N 24 E44 N1 C1 SING Y N 25 E44 C1 CL1 SING N N 26 E44 C3 H1 SING N N 27 E44 C4 H2 SING N N 28 E44 C5 H3 SING N N 29 E44 C9 H4 SING N N 30 E44 C10 H5 SING N N 31 E44 C12 H6 SING N N 32 E44 C12 H7 SING N N 33 E44 C12 H8 SING N N 34 E44 C13 H9 SING N N 35 E44 C15 H10 SING N N 36 E44 C15 H11 SING N N 37 E44 C16 H12 SING N N 38 E44 C16 H13 SING N N 39 E44 C17 H14 SING N N 40 E44 C17 H15 SING N N 41 # 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 E44 SMILES ACDLabs 12.01 "c2(Cl)nc1cccnc1c(n2)N4c3ccc(cc3CCC4)OC" E44 InChI InChI 1.03 "InChI=1S/C17H15ClN4O/c1-23-12-6-7-14-11(10-12)4-3-9-22(14)16-15-13(5-2-8-19-15)20-17(18)21-16/h2,5-8,10H,3-4,9H2,1H3" E44 InChIKey InChI 1.03 QDLGKFNCVHBEOQ-UHFFFAOYSA-N E44 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2N(CCCc2c1)c3nc(Cl)nc4cccnc34" E44 SMILES CACTVS 3.385 "COc1ccc2N(CCCc2c1)c3nc(Cl)nc4cccnc34" E44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)CCCN2c3c4c(cccn4)nc(n3)Cl" E44 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)CCCN2c3c4c(cccn4)nc(n3)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 E44 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine" E44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-chloranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pyrido[3,2-d]pyrimidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E44 "Create component" 2017-12-01 RCSB E44 "Initial release" 2018-06-27 RCSB #