data_29T # _chem_comp.id 29T _chem_comp.name "8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-13 _chem_comp.pdbx_modified_date 2013-11-01 _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 388.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29T _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 4MFB _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 29T C10 C10 C 0 1 Y N N 496.131 -24.793 26.445 -2.422 -1.024 -0.700 C10 29T 1 29T C11 C11 C 0 1 Y N N 495.681 -22.947 27.671 -4.452 -1.774 -0.086 C11 29T 2 29T C14 C14 C 0 1 Y N N 496.318 -24.167 27.696 -3.494 -1.861 -1.077 C14 29T 3 29T C16 C16 C 0 1 N N N 497.035 -24.796 28.787 -3.575 -2.653 -2.268 C16 29T 4 29T C00 C00 C 0 1 Y N N 494.232 -25.113 19.897 0.564 2.979 -1.648 C00 29T 5 29T C01 C01 C 0 1 Y N N 495.409 -24.564 19.354 -0.589 3.397 -2.286 C01 29T 6 29T C02 C02 C 0 1 Y N N 496.472 -24.153 20.188 -1.826 2.988 -1.823 C02 29T 7 29T C03 C03 C 0 1 Y N N 496.364 -24.285 21.585 -1.916 2.160 -0.720 C03 29T 8 29T C04 C04 C 0 1 Y N N 495.181 -24.832 22.149 -0.764 1.738 -0.075 C04 29T 9 29T C05 C05 C 0 1 Y N N 494.110 -25.250 21.306 0.481 2.149 -0.541 C05 29T 10 29T O0A O0A O 0 1 N N N 495.070 -24.966 23.516 -0.850 0.923 1.010 O0A 29T 11 29T C0C C0C C 0 1 Y N N 494.820 -23.863 24.312 -2.076 0.451 1.357 C0C 29T 12 29T C0V C0V C 0 1 Y N N 495.363 -23.899 25.642 -2.759 -0.459 0.513 C0V 29T 13 29T N0W N0W N 0 1 Y N N 495.104 -22.770 26.427 -4.002 -0.930 0.878 N0W 29T 14 29T C0X C0X C 0 1 Y N N 494.387 -21.651 26.045 -4.572 -0.515 2.059 C0X 29T 15 29T C0Y C0Y C 0 1 Y N N 493.866 -21.594 24.795 -3.931 0.349 2.868 C0Y 29T 16 29T C0Z C0Z C 0 1 Y N N 494.081 -22.712 23.901 -2.661 0.847 2.523 C0Z 29T 17 29T N19 N19 N 0 1 N N N 497.595 -25.312 29.655 -3.638 -3.281 -3.212 N19 29T 18 29T O0B O0B O 0 1 N N N 492.993 -25.779 21.915 1.615 1.733 0.084 O0B 29T 19 29T C0D C0D C 0 1 N N N 491.833 -26.150 21.173 2.858 2.190 -0.453 C0D 29T 20 29T C0E C0E C 0 1 N N N 491.046 -27.148 22.052 4.011 1.622 0.376 C0E 29T 21 29T N0H N0H N 0 1 N N N 491.830 -28.293 22.593 4.041 0.164 0.237 N0H 29T 22 29T C0K C0K C 0 1 N N N 492.049 -29.483 21.928 3.338 -0.602 1.091 C0K 29T 23 29T N0M N0M N 0 1 N N N 492.787 -30.414 22.586 3.348 -1.944 0.986 N0M 29T 24 29T C0N C0N C 0 1 N N N 493.343 -30.321 23.818 4.068 -2.544 0.017 C0N 29T 25 29T C0O C0O C 0 1 N N N 493.106 -29.053 24.508 4.812 -1.750 -0.889 C0O 29T 26 29T C0P C0P C 0 1 N N N 492.370 -28.089 23.897 4.780 -0.406 -0.764 C0P 29T 27 29T O0Q O0Q O 0 1 N N N 491.618 -29.735 20.807 2.685 -0.074 1.970 O0Q 29T 28 29T O0S O0S O 0 1 N N N 493.992 -31.247 24.296 4.078 -3.758 -0.078 O0S 29T 29 29T H1 H1 H 0 1 N N N 496.500 -25.765 26.151 -1.509 -0.861 -1.253 H1 29T 30 29T H2 H2 H 0 1 N N N 495.639 -22.243 28.489 -5.397 -2.296 -0.075 H2 29T 31 29T H3 H3 H 0 1 N N N 493.428 -25.428 19.248 1.529 3.296 -2.014 H3 29T 32 29T H4 H4 H 0 1 N N N 495.500 -24.455 18.283 -0.523 4.044 -3.148 H4 29T 33 29T H5 H5 H 0 1 N N N 497.369 -23.737 19.753 -2.725 3.317 -2.324 H5 29T 34 29T H6 H6 H 0 1 N N N 497.176 -23.972 22.224 -2.884 1.843 -0.360 H6 29T 35 29T H7 H7 H 0 1 N N N 494.244 -20.832 26.734 -5.547 -0.886 2.341 H7 29T 36 29T H8 H8 H 0 1 N N N 493.302 -20.732 24.472 -4.396 0.662 3.791 H8 29T 37 29T H9 H9 H 0 1 N N N 493.674 -22.675 22.901 -2.154 1.539 3.178 H9 29T 38 29T H10 H10 H 0 1 N N N 491.218 -25.263 20.962 2.953 1.853 -1.486 H10 29T 39 29T H11 H11 H 0 1 N N N 492.125 -26.627 20.226 2.889 3.279 -0.421 H11 29T 40 29T H12 H12 H 0 1 N N N 490.629 -26.591 22.904 4.953 2.040 0.022 H12 29T 41 29T H13 H13 H 0 1 N N N 490.225 -27.558 21.445 3.868 1.884 1.424 H13 29T 42 29T H14 H14 H 0 1 N N N 492.939 -31.275 22.101 2.836 -2.481 1.610 H14 29T 43 29T H15 H15 H 0 1 N N N 493.513 -28.885 25.494 5.395 -2.214 -1.671 H15 29T 44 29T H16 H16 H 0 1 N N N 492.191 -27.154 24.406 5.338 0.216 -1.448 H16 29T 45 # 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 29T C01 C00 DOUB Y N 1 29T C01 C02 SING Y N 2 29T C00 C05 SING Y N 3 29T C02 C03 DOUB Y N 4 29T O0Q C0K DOUB N N 5 29T C0D O0B SING N N 6 29T C0D C0E SING N N 7 29T C05 O0B SING N N 8 29T C05 C04 DOUB Y N 9 29T C03 C04 SING Y N 10 29T C0K N0M SING N N 11 29T C0K N0H SING N N 12 29T C0E N0H SING N N 13 29T C04 O0A SING N N 14 29T N0M C0N SING N N 15 29T N0H C0P SING N N 16 29T O0A C0C SING N N 17 29T C0N O0S DOUB N N 18 29T C0N C0O SING N N 19 29T C0P C0O DOUB N N 20 29T C0Z C0C DOUB Y N 21 29T C0Z C0Y SING Y N 22 29T C0C C0V SING Y N 23 29T C0Y C0X DOUB Y N 24 29T C0V N0W SING Y N 25 29T C0V C10 DOUB Y N 26 29T C0X N0W SING Y N 27 29T N0W C11 SING Y N 28 29T C10 C14 SING Y N 29 29T C11 C14 DOUB Y N 30 29T C14 C16 SING N N 31 29T C16 N19 TRIP N N 32 29T C10 H1 SING N N 33 29T C11 H2 SING N N 34 29T C00 H3 SING N N 35 29T C01 H4 SING N N 36 29T C02 H5 SING N N 37 29T C03 H6 SING N N 38 29T C0X H7 SING N N 39 29T C0Y H8 SING N N 40 29T C0Z H9 SING N N 41 29T C0D H10 SING N N 42 29T C0D H11 SING N N 43 29T C0E H12 SING N N 44 29T C0E H13 SING N N 45 29T N0M H14 SING N N 46 29T C0O H15 SING N N 47 29T C0P H16 SING 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 29T SMILES ACDLabs 12.01 "N#Cc4cc3n(cccc3Oc2ccccc2OCCN1C=CC(=O)NC1=O)c4" 29T InChI InChI 1.03 "InChI=1S/C21H16N4O4/c22-13-15-12-16-17(6-3-8-25(16)14-15)29-19-5-2-1-4-18(19)28-11-10-24-9-7-20(26)23-21(24)27/h1-9,12,14H,10-11H2,(H,23,26,27)" 29T InChIKey InChI 1.03 UUVBMMWJHPNLHN-UHFFFAOYSA-N 29T SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1" 29T SMILES CACTVS 3.385 "O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1" 29T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N" 29T SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#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 29T "SYSTEMATIC NAME" ACDLabs 12.01 "8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile" 29T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]indolizine-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 29T "Create component" 2013-09-13 RCSB 29T "Initial release" 2013-11-06 RCSB #