data_5EV # _chem_comp.id 5EV _chem_comp.name "N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-17 _chem_comp.pdbx_modified_date 2016-06-10 _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 421.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5EV _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 5DT2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5EV C1 C1 C 0 1 Y N N 33.252 -6.821 8.164 -0.434 3.287 0.818 C1 5EV 1 5EV C2 C2 C 0 1 Y N N 33.984 -7.809 8.823 -0.266 2.030 0.207 C2 5EV 2 5EV C3 C3 C 0 1 Y N N 35.121 -7.480 9.595 0.862 1.273 0.501 C3 5EV 3 5EV C11 C4 C 0 1 Y N N 33.908 -10.212 9.118 -1.570 0.690 -1.403 C11 5EV 4 5EV C13 C5 C 0 1 Y N N 36.955 -6.209 11.660 3.522 0.215 0.706 C13 5EV 5 5EV C14 C6 C 0 1 Y N N 35.102 -10.808 8.659 -1.076 0.639 -2.698 C14 5EV 6 5EV C15 C7 C 0 1 Y N N 35.556 -12.030 9.191 -1.284 -0.486 -3.473 C15 5EV 7 5EV C16 C8 C 0 1 Y N N 34.793 -12.671 10.180 -1.984 -1.563 -2.961 C16 5EV 8 5EV C17 C9 C 0 1 Y N N 33.590 -12.100 10.621 -2.480 -1.520 -1.671 C17 5EV 9 5EV C18 C10 C 0 1 Y N N 33.164 -10.862 10.109 -2.276 -0.396 -0.887 C18 5EV 10 5EV C20 C11 C 0 1 Y N N 38.456 -6.117 13.499 3.602 -0.443 -1.503 C20 5EV 11 5EV C21 C12 C 0 1 Y N N 38.003 -7.366 13.948 4.650 -1.292 -1.206 C21 5EV 12 5EV C22 C13 C 0 1 Y N N 37.006 -8.031 13.204 5.109 -1.348 0.112 C22 5EV 13 5EV C25 C14 C 0 1 Y N N 31.138 -10.699 11.494 -3.382 -1.460 0.865 C25 5EV 14 5EV C26 C15 C 0 1 Y N N 31.405 -10.436 12.851 -2.631 -2.546 1.293 C26 5EV 15 5EV C27 C16 C 0 1 Y N N 30.498 -10.874 13.836 -3.263 -3.669 1.790 C27 5EV 16 5EV C28 C17 C 0 1 Y N N 29.338 -11.571 13.456 -4.644 -3.711 1.862 C28 5EV 17 5EV C29 C18 C 0 1 Y N N 29.067 -11.815 12.100 -5.394 -2.631 1.436 C29 5EV 18 5EV C30 C19 C 0 1 Y N N 29.965 -11.376 11.118 -4.767 -1.505 0.939 C30 5EV 19 5EV C4 C20 C 0 1 Y N N 35.442 -6.102 9.738 1.804 1.762 1.390 C4 5EV 20 5EV C5 C21 C 0 1 Y N N 34.749 -5.143 8.979 1.630 3.007 1.991 C5 5EV 21 5EV C6 C22 C 0 1 Y N N 33.660 -5.485 8.154 0.527 3.763 1.712 C6 5EV 22 5EV C7 C23 C 0 1 Y N N 32.204 -7.593 7.426 -1.696 3.824 0.302 C7 5EV 23 5EV C8 C24 C 0 1 Y N N 32.397 -8.880 7.755 -2.194 2.911 -0.547 C8 5EV 24 5EV N9 N1 N 0 1 Y N N 33.437 -9.018 8.574 -1.356 1.828 -0.613 N9 5EV 25 5EV C10 C25 C 0 1 N N N 31.533 -9.997 7.223 -3.487 3.053 -1.309 C10 5EV 26 5EV N12 N2 N 0 1 N N N 36.472 -5.654 10.507 2.939 1.000 1.686 N12 5EV 27 5EV N19 N3 N 0 1 Y N N 37.929 -5.584 12.376 3.066 0.288 -0.536 N19 5EV 28 5EV N23 N4 N 0 1 Y N N 36.520 -7.416 12.086 4.525 -0.586 1.031 N23 5EV 29 5EV O24 O1 O 0 1 N N N 31.979 -10.224 10.489 -2.762 -0.352 0.381 O24 5EV 30 5EV N31 N5 N 0 1 N N N 36.519 -9.260 13.567 6.159 -2.185 0.455 N31 5EV 31 5EV C32 C26 C 0 1 N N N 35.719 -10.168 12.742 6.794 -3.020 -0.567 C32 5EV 32 5EV H1 H1 H 0 1 N N N 35.724 -8.247 10.059 1.002 0.307 0.039 H1 5EV 33 5EV H2 H2 H 0 1 N N N 35.677 -10.319 7.887 -0.530 1.479 -3.101 H2 5EV 34 5EV H3 H3 H 0 1 N N N 36.479 -12.469 8.843 -0.899 -0.525 -4.481 H3 5EV 35 5EV H4 H4 H 0 1 N N N 35.133 -13.605 10.602 -2.144 -2.440 -3.571 H4 5EV 36 5EV H5 H5 H 0 1 N N N 32.989 -12.613 11.357 -3.027 -2.362 -1.275 H5 5EV 37 5EV H6 H6 H 0 1 N N N 39.220 -5.586 14.047 3.223 -0.376 -2.512 H6 5EV 38 5EV H7 H7 H 0 1 N N N 38.409 -7.810 14.845 5.104 -1.899 -1.975 H7 5EV 39 5EV H8 H8 H 0 1 N N N 32.300 -9.902 13.135 -1.553 -2.513 1.236 H8 5EV 40 5EV H9 H9 H 0 1 N N N 30.693 -10.675 14.879 -2.679 -4.514 2.122 H9 5EV 41 5EV H10 H10 H 0 1 N N N 28.651 -11.921 14.212 -5.136 -4.590 2.251 H10 5EV 42 5EV H11 H11 H 0 1 N N N 28.168 -12.340 11.814 -6.472 -2.667 1.493 H11 5EV 43 5EV H12 H12 H 0 1 N N N 29.756 -11.558 10.074 -5.354 -0.662 0.607 H12 5EV 44 5EV H13 H13 H 0 1 N N N 35.062 -4.111 9.030 2.373 3.377 2.683 H13 5EV 45 5EV H14 H14 H 0 1 N N N 33.163 -4.748 7.541 0.399 4.727 2.181 H14 5EV 46 5EV H15 H15 H 0 1 N N N 31.448 -7.196 6.765 -2.139 4.776 0.554 H15 5EV 47 5EV H16 H16 H 0 1 N N N 31.959 -10.374 6.281 -3.292 3.532 -2.269 H16 5EV 48 5EV H17 H17 H 0 1 N N N 31.494 -10.813 7.960 -3.920 2.067 -1.476 H17 5EV 49 5EV H18 H18 H 0 1 N N N 30.516 -9.619 7.040 -4.183 3.663 -0.734 H18 5EV 50 5EV H19 H19 H 0 1 N N N 36.929 -4.822 10.192 3.318 1.021 2.579 H19 5EV 51 5EV H20 H20 H 0 1 N N N 35.959 -9.087 14.377 6.472 -2.219 1.372 H20 5EV 52 5EV H21 H21 H 0 1 N N N 35.483 -11.075 13.317 6.053 -3.691 -1.001 H21 5EV 53 5EV H22 H22 H 0 1 N N N 34.785 -9.668 12.447 7.210 -2.384 -1.349 H22 5EV 54 5EV H23 H23 H 0 1 N N N 36.288 -10.443 11.842 7.593 -3.606 -0.112 H23 5EV 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 5EV C10 C8 SING N N 1 5EV C7 C8 DOUB Y N 2 5EV C7 C1 SING Y N 3 5EV C8 N9 SING Y N 4 5EV C6 C1 DOUB Y N 5 5EV C6 C5 SING Y N 6 5EV C1 C2 SING Y N 7 5EV N9 C2 SING Y N 8 5EV N9 C11 SING N N 9 5EV C14 C11 DOUB Y N 10 5EV C14 C15 SING Y N 11 5EV C2 C3 DOUB Y N 12 5EV C5 C4 DOUB Y N 13 5EV C11 C18 SING Y N 14 5EV C15 C16 DOUB Y N 15 5EV C3 C4 SING Y N 16 5EV C4 N12 SING N N 17 5EV C18 O24 SING N N 18 5EV C18 C17 DOUB Y N 19 5EV C16 C17 SING Y N 20 5EV O24 C25 SING N N 21 5EV N12 C13 SING N N 22 5EV C30 C25 DOUB Y N 23 5EV C30 C29 SING Y N 24 5EV C25 C26 SING Y N 25 5EV C13 N23 DOUB Y N 26 5EV C13 N19 SING Y N 27 5EV N23 C22 SING Y N 28 5EV C29 C28 DOUB Y N 29 5EV N19 C20 DOUB Y N 30 5EV C32 N31 SING N N 31 5EV C26 C27 DOUB Y N 32 5EV C22 N31 SING N N 33 5EV C22 C21 DOUB Y N 34 5EV C28 C27 SING Y N 35 5EV C20 C21 SING Y N 36 5EV C3 H1 SING N N 37 5EV C14 H2 SING N N 38 5EV C15 H3 SING N N 39 5EV C16 H4 SING N N 40 5EV C17 H5 SING N N 41 5EV C20 H6 SING N N 42 5EV C21 H7 SING N N 43 5EV C26 H8 SING N N 44 5EV C27 H9 SING N N 45 5EV C28 H10 SING N N 46 5EV C29 H11 SING N N 47 5EV C30 H12 SING N N 48 5EV C5 H13 SING N N 49 5EV C6 H14 SING N N 50 5EV C7 H15 SING N N 51 5EV C10 H16 SING N N 52 5EV C10 H17 SING N N 53 5EV C10 H18 SING N N 54 5EV N12 H19 SING N N 55 5EV N31 H20 SING N N 56 5EV C32 H21 SING N N 57 5EV C32 H22 SING N N 58 5EV C32 H23 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 5EV SMILES ACDLabs 12.01 "c25c(cc(Nc1nc(ccn1)NC)cc2)n(c3c(cccc3)Oc4ccccc4)c(c5)C" 5EV InChI InChI 1.03 "InChI=1S/C26H23N5O/c1-18-16-19-12-13-20(29-26-28-15-14-25(27-2)30-26)17-23(19)31(18)22-10-6-7-11-24(22)32-21-8-4-3-5-9-21/h3-17H,1-2H3,(H2,27,28,29,30)" 5EV InChIKey InChI 1.03 VTOOSSZNUMLKNN-UHFFFAOYSA-N 5EV SMILES_CANONICAL CACTVS 3.385 "CNc1ccnc(Nc2ccc3cc(C)n(c4ccccc4Oc5ccccc5)c3c2)n1" 5EV SMILES CACTVS 3.385 "CNc1ccnc(Nc2ccc3cc(C)n(c4ccccc4Oc5ccccc5)c3c2)n1" 5EV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2ccc(cc2n1c3ccccc3Oc4ccccc4)Nc5nccc(n5)NC" 5EV SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2ccc(cc2n1c3ccccc3Oc4ccccc4)Nc5nccc(n5)NC" # 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 5EV "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine" 5EV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N4-methyl-N2-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5EV "Create component" 2015-09-17 EBI 5EV "Initial release" 2016-06-15 RCSB #