data_979 # _chem_comp.id 979 _chem_comp.name "5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FURANOPYRIDIMIDINE 1" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-12 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 399.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 979 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 979 C1 C1 C 0 1 Y N N 30.666 21.633 8.070 2.238 -6.317 1.655 C1 979 1 979 N2 N2 N 0 1 Y N N 31.178 22.680 7.424 1.860 -5.808 0.465 N2 979 2 979 C3 C3 C 0 1 Y N N 31.970 23.610 8.065 1.264 -4.612 0.618 C3 979 3 979 C4 C4 C 0 1 Y N N 32.324 23.479 9.419 1.042 -3.945 1.819 C4 979 4 979 C5 C5 C 0 1 Y N N 31.759 22.307 10.060 1.479 -4.572 2.995 C5 979 5 979 N6 N6 N 0 1 Y N N 30.980 21.454 9.365 2.088 -5.785 2.889 N6 979 6 979 O8 O8 O 0 1 Y N N 32.549 24.708 7.508 0.781 -3.870 -0.420 O8 979 7 979 C9 C9 C 0 1 Y N N 33.255 25.332 8.508 0.255 -2.737 0.115 C9 979 8 979 C10 C10 C 0 1 Y N N 33.160 24.535 9.810 0.390 -2.734 1.485 C10 979 9 979 N11 N11 N 0 1 N N N 31.959 21.960 11.368 1.301 -3.987 4.242 N11 979 10 979 C12 C12 C 0 1 N N N 31.042 22.445 12.385 1.729 -4.586 5.477 C12 979 11 979 C13 C13 C 0 1 N N N 31.662 22.273 13.779 1.379 -3.724 6.679 C13 979 12 979 N16 N16 N 0 1 N N N 30.847 22.826 14.915 1.831 -4.320 7.935 N16 979 13 979 C33 C33 C 0 1 Y N N 33.750 24.816 11.172 -0.072 -1.663 2.321 C33 979 14 979 C34 C34 C 0 1 Y N N 33.494 26.085 11.830 -1.368 -1.689 2.837 C34 979 15 979 C35 C35 C 0 1 Y N N 34.114 26.370 13.086 -1.816 -0.648 3.651 C35 979 16 979 C36 C36 C 0 1 Y N N 35.001 25.391 13.673 -0.969 0.419 3.948 C36 979 17 979 C37 C37 C 0 1 Y N N 35.250 24.118 13.033 0.327 0.446 3.433 C37 979 18 979 C38 C38 C 0 1 Y N N 34.638 23.842 11.779 0.775 -0.595 2.619 C38 979 19 979 C44 C44 C 0 1 Y N N 34.030 26.592 8.232 -0.305 -1.825 -0.846 C44 979 20 979 C45 C45 C 0 1 Y N N 33.664 27.401 7.082 0.493 -0.834 -1.422 C45 979 21 979 C46 C46 C 0 1 Y N N 34.387 28.609 6.814 -0.051 0.050 -2.354 C46 979 22 979 C47 C47 C 0 1 Y N N 35.470 29.015 7.696 -1.395 -0.056 -2.714 C47 979 23 979 C48 C48 C 0 1 Y N N 35.841 28.232 8.830 -2.195 -1.045 -2.140 C48 979 24 979 C49 C49 C 0 1 Y N N 35.119 27.028 9.094 -1.651 -1.928 -1.208 C49 979 25 979 C2 C2 C 0 1 N N N 31.570 22.599 16.229 1.535 -3.435 9.069 C2 979 26 979 C7 C7 C 0 1 N N N 30.463 24.297 14.707 1.219 -5.640 8.137 C7 979 27 979 C11 C11 C 0 1 N N N 32.796 23.600 16.383 1.999 -4.065 10.384 C11 979 28 979 C15 C15 C 0 1 N N N 31.573 25.334 15.078 1.685 -6.257 9.457 C15 979 29 979 N1 N1 N 0 1 N N N 30.011 20.941 7.562 1.396 -5.383 10.596 N1 979 30 979 H1 H1 H 0 1 N N N ? ? ? 2.729 -7.283 1.617 H1 979 31 979 HN11 HN11 H 0 0 N N N 31.913 20.962 11.403 0.840 -3.082 4.278 HN11 979 32 979 H121 1H12 H 0 0 N N N 30.835 23.511 12.209 2.813 -4.720 5.411 H121 979 33 979 H122 2H12 H 0 0 N N N 30.107 21.868 12.332 1.261 -5.573 5.544 H122 979 34 979 H131 1H13 H 0 0 N N N 31.790 21.195 13.955 0.298 -3.572 6.760 H131 979 35 979 H132 2H13 H 0 0 N N N 32.604 22.841 13.770 1.863 -2.747 6.595 H132 979 36 979 H38 H38 H 0 1 N N N 34.835 22.906 11.278 1.788 -0.560 2.225 H38 979 37 979 H37 H37 H 0 1 N N N 35.892 23.387 13.501 0.987 1.276 3.666 H37 979 38 979 H36 H36 H 0 1 N N N 35.489 25.615 14.610 -1.318 1.229 4.581 H36 979 39 979 H35 H35 H 0 1 N N N 33.922 27.306 13.590 -2.825 -0.669 4.051 H35 979 40 979 H34 H34 H 0 1 N N N 32.838 26.810 11.372 -2.041 -2.513 2.613 H34 979 41 979 H45 H45 H 0 1 N N N 32.855 27.095 6.435 1.542 -0.739 -1.152 H45 979 42 979 H46 H46 H 0 1 N N N 34.128 29.216 5.959 0.572 0.820 -2.799 H46 979 43 979 H47 H47 H 0 1 N N N 36.005 29.930 7.488 -1.819 0.632 -3.439 H47 979 44 979 H48 H48 H 0 1 N N N 36.650 28.543 9.474 -3.241 -1.127 -2.421 H48 979 45 979 H49 H49 H 0 1 N N N 35.387 26.428 9.951 -2.288 -2.694 -0.771 H49 979 46 979 H21 1H2 H 0 1 N N N 30.866 22.765 17.058 0.459 -3.218 9.121 H21 979 47 979 H22 2H2 H 0 1 N N N 31.953 21.568 16.246 2.056 -2.479 8.935 H22 979 48 979 H2 H2 H 0 1 N N N 30.225 24.431 13.641 1.508 -6.308 7.317 H2 979 49 979 H111 1H11 H 0 0 N N N 32.848 24.598 16.843 3.094 -4.148 10.399 H111 979 50 979 H112 2H11 H 0 0 N N N 33.745 23.599 16.940 1.717 -3.410 11.216 H112 979 51 979 H3 H3 H 0 1 N N N 31.629 26.381 15.411 1.172 -7.213 9.608 H3 979 52 979 HN1 HN1 H 0 1 N N N 29.970 20.632 6.612 1.772 -5.797 11.448 HN1 979 53 979 H7 H7 H 0 1 N N N 29.618 24.494 15.384 0.123 -5.565 8.128 H7 979 54 979 H15 H15 H 0 1 N N N 32.362 25.531 15.819 2.760 -6.474 9.417 H15 979 55 # # 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 979 C1 N6 DOUB Y N 1 979 C1 N2 SING Y N 2 979 C1 H1 SING N N 3 979 N2 C3 DOUB Y N 4 979 C3 C4 SING Y N 5 979 C3 O8 SING Y N 6 979 C4 C5 DOUB Y N 7 979 C4 C10 SING Y N 8 979 C5 N6 SING Y N 9 979 C5 N11 SING N N 10 979 O8 C9 SING Y N 11 979 C9 C10 DOUB Y N 12 979 C9 C44 SING Y N 13 979 C10 C33 SING Y N 14 979 N11 C12 SING N N 15 979 N11 HN11 SING N N 16 979 C12 C13 SING N N 17 979 C12 H121 SING N N 18 979 C12 H122 SING N N 19 979 C13 N16 SING N N 20 979 C13 H131 SING N N 21 979 C13 H132 SING N N 22 979 N16 C7 SING N N 23 979 N16 C2 SING N N 24 979 C33 C38 DOUB Y N 25 979 C33 C34 SING Y N 26 979 C34 C35 DOUB Y N 27 979 C34 H34 SING N N 28 979 C35 C36 SING Y N 29 979 C35 H35 SING N N 30 979 C36 C37 DOUB Y N 31 979 C36 H36 SING N N 32 979 C37 C38 SING Y N 33 979 C37 H37 SING N N 34 979 C38 H38 SING N N 35 979 C44 C45 DOUB Y N 36 979 C44 C49 SING Y N 37 979 C45 C46 SING Y N 38 979 C45 H45 SING N N 39 979 C46 C47 DOUB Y N 40 979 C46 H46 SING N N 41 979 C47 C48 SING Y N 42 979 C47 H47 SING N N 43 979 C48 C49 DOUB Y N 44 979 C48 H48 SING N N 45 979 C49 H49 SING N N 46 979 C2 C11 SING N N 47 979 C2 H21 SING N N 48 979 C2 H22 SING N N 49 979 C7 C15 SING N N 50 979 C7 H2 SING N N 51 979 C7 H7 SING N N 52 979 C11 N1 SING N N 53 979 C11 H111 SING N N 54 979 C11 H112 SING N N 55 979 C15 N1 SING N N 56 979 C15 H3 SING N N 57 979 C15 H15 SING N N 58 979 N1 HN1 SING N N 59 # # 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 979 SMILES ACDLabs 10.04 "n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5" 979 SMILES_CANONICAL CACTVS 3.341 "C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23" 979 SMILES CACTVS 3.341 "C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23" 979 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5" 979 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5" 979 InChI InChI 1.03 "InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)" 979 InChIKey InChI 1.03 PTILEOLOGGMFCS-UHFFFAOYSA-N # # 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 979 "SYSTEMATIC NAME" ACDLabs 10.04 "5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine" 979 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[3,2-e]pyrimidin-4-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 979 "Create component" 2007-01-12 RCSB 979 "Modify aromatic_flag" 2011-06-04 RCSB 979 "Modify descriptor" 2011-06-04 RCSB 979 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 979 _pdbx_chem_comp_synonyms.name "FURANOPYRIDIMIDINE 1" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##