data_AKI # _chem_comp.id AKI _chem_comp.name "1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H27 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 525.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AKI _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 3M11 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 AKI N1 N1 N 0 1 Y N N 3.861 31.356 9.025 4.321 -3.759 0.541 N1 AKI 1 AKI C2 C2 C 0 1 Y N N 4.636 30.424 9.557 3.031 -3.984 0.412 C2 AKI 2 AKI N3 N3 N 0 1 Y N N 5.355 29.601 8.810 2.159 -3.023 0.172 N3 AKI 3 AKI C4 C4 C 0 1 Y N N 5.322 29.685 7.473 2.554 -1.758 0.047 C4 AKI 4 AKI C5 C5 C 0 1 Y N N 4.520 30.650 6.883 3.920 -1.473 0.177 C5 AKI 5 AKI C6 C6 C 0 1 Y N N 3.778 31.499 7.695 4.812 -2.527 0.432 C6 AKI 6 AKI CAA CAA C 0 1 Y N N 6.014 30.594 2.370 3.931 3.372 0.636 CAA AKI 7 AKI CAB CAB C 0 1 Y N N 5.479 31.188 3.508 4.366 2.085 0.873 CAB AKI 8 AKI CAC CAC C 0 1 Y N N 4.788 30.416 4.435 4.277 1.125 -0.135 CAC AKI 9 AKI CAD CAD C 0 1 Y N N 4.633 29.051 4.225 3.747 1.474 -1.378 CAD AKI 10 AKI CAE CAE C 0 1 Y N N 5.168 28.457 3.087 3.315 2.765 -1.602 CAE AKI 11 AKI CAF CAF C 0 1 Y N N 5.859 29.229 2.160 3.407 3.713 -0.598 CAF AKI 12 AKI CAG CAG C 0 1 Y N N 4.253 31.009 5.572 4.742 -0.258 0.112 CAG AKI 13 AKI CAH CAH C 0 1 Y N N 3.358 32.064 5.596 6.029 -0.671 0.329 CAH AKI 14 AKI OAI OAI O 0 1 Y N N 3.066 32.365 6.897 6.049 -2.006 0.514 OAI AKI 15 AKI CAL CAL C 0 1 Y N N 2.841 32.711 4.480 7.212 0.209 0.354 CAL AKI 16 AKI CAM CAM C 0 1 Y N N 3.030 32.171 3.214 8.151 0.094 1.382 CAM AKI 17 AKI CAN CAN C 0 1 Y N N 2.513 32.819 2.098 9.255 0.920 1.400 CAN AKI 18 AKI CAO CAO C 0 1 Y N N 1.807 34.006 2.249 9.434 1.863 0.402 CAO AKI 19 AKI CAP CAP C 0 1 Y N N 1.617 34.546 3.515 8.508 1.983 -0.619 CAP AKI 20 AKI CAQ CAQ C 0 1 Y N N 2.134 33.899 4.631 7.402 1.159 -0.653 CAQ AKI 21 AKI CAV CAV C 0 1 N N N 6.875 27.825 7.363 0.216 -1.070 -0.339 CAV AKI 22 AKI CAW CAW C 0 1 N N N 8.260 28.399 7.667 -0.570 0.213 -0.613 CAW AKI 23 AKI CAX CAX C 0 1 Y N N 9.177 27.331 8.268 -2.035 -0.116 -0.750 CAX AKI 24 AKI CAY CAY C 0 1 Y N N 8.895 26.797 9.520 -2.852 -0.104 0.365 CAY AKI 25 AKI CAZ CAZ C 0 1 Y N N 9.728 25.827 10.065 -4.194 -0.404 0.243 CAZ AKI 26 AKI CBA CBA C 0 1 Y N N 10.842 25.391 9.359 -4.723 -0.718 -1.002 CBA AKI 27 AKI CBB CBB C 0 1 Y N N 11.124 25.924 8.107 -3.901 -0.729 -2.120 CBB AKI 28 AKI CBC CBC C 0 1 Y N N 10.292 26.894 7.561 -2.560 -0.423 -1.992 CBC AKI 29 AKI NBD NBD N 0 1 N N N 11.639 24.462 9.881 -6.083 -1.023 -1.129 NBD AKI 30 AKI CBE CBE C 0 1 N N N 11.755 23.276 9.291 -6.991 -0.386 -0.364 CBE AKI 31 AKI NBF NBF N 0 1 N N N 12.570 22.399 9.870 -8.307 -0.609 -0.553 NBF AKI 32 AKI CBG CBG C 0 1 Y N N 12.735 21.192 9.337 -9.252 0.131 0.166 CBG AKI 33 AKI CBH CBH C 0 1 Y N N 13.948 20.528 9.484 -8.988 1.450 0.510 CBH AKI 34 AKI CBI CBI C 0 1 Y N N 14.121 19.266 8.927 -9.924 2.178 1.219 CBI AKI 35 AKI CBJ CBJ C 0 1 Y N N 13.082 18.669 8.222 -11.122 1.595 1.586 CBJ AKI 36 AKI CBK CBK C 0 1 Y N N 11.870 19.333 8.075 -11.388 0.281 1.246 CBK AKI 37 AKI CBL CBL C 0 1 Y N N 11.697 20.594 8.633 -10.459 -0.451 0.532 CBL AKI 38 AKI OBM OBM O 0 1 N N N 11.140 23.004 8.261 -6.624 0.391 0.496 OBM AKI 39 AKI NBN NBN N 0 1 N N N 6.045 28.857 6.725 1.640 -0.751 -0.206 NBN AKI 40 AKI H2 H2 H 0 1 N N N 4.683 30.332 10.632 2.670 -4.998 0.507 H2 AKI 41 AKI HAA HAA H 0 1 N N N 6.550 31.194 1.649 3.996 4.115 1.418 HAA AKI 42 AKI HAB HAB H 0 1 N N N 5.600 32.249 3.672 4.775 1.821 1.837 HAB AKI 43 AKI HAD HAD H 0 1 N N N 4.097 28.451 4.946 3.675 0.735 -2.162 HAD AKI 44 AKI HAE HAE H 0 1 N N N 5.047 27.396 2.923 2.905 3.036 -2.563 HAE AKI 45 AKI HAF HAF H 0 1 N N N 6.275 28.768 1.277 3.067 4.722 -0.779 HAF AKI 46 AKI HAM HAM H 0 1 N N N 3.578 31.248 3.097 8.013 -0.641 2.162 HAM AKI 47 AKI HAN HAN H 0 1 N N N 2.660 32.400 1.114 9.982 0.832 2.194 HAN AKI 48 AKI HAO HAO H 0 1 N N N 1.406 34.509 1.382 10.300 2.507 0.421 HAO AKI 49 AKI HAP HAP H 0 1 N N N 1.068 35.468 3.632 8.654 2.721 -1.394 HAP AKI 50 AKI HAQ HAQ H 0 1 N N N 1.987 34.319 5.615 6.683 1.251 -1.453 HAQ AKI 51 AKI HAV HAV H 0 1 N N N 6.976 26.965 6.685 -0.142 -1.526 0.585 HAV AKI 52 AKI HAVA HAVA H 0 0 N N N 6.399 27.500 8.300 0.076 -1.767 -1.166 HAVA AKI 53 AKI HAW HAW H 0 1 N N N 8.707 28.769 6.732 -0.430 0.909 0.213 HAW AKI 54 AKI HAWA HAWA H 0 0 N N N 8.155 29.225 8.386 -0.212 0.668 -1.537 HAWA AKI 55 AKI HAY HAY H 0 1 N N N 8.029 27.136 10.069 -2.440 0.141 1.333 HAY AKI 56 AKI HAZ HAZ H 0 1 N N N 9.509 25.412 11.038 -4.832 -0.395 1.115 HAZ AKI 57 AKI HBB HBB H 0 1 N N N 11.990 25.584 7.558 -4.309 -0.973 -3.090 HBB AKI 58 AKI HBC HBC H 0 1 N N N 10.511 27.308 6.588 -1.920 -0.427 -2.862 HBC AKI 59 AKI HNBD HNBD H 0 0 N N N 12.151 24.656 10.718 -6.372 -1.694 -1.768 HNBD AKI 60 AKI HNBF HNBF H 0 0 N N N 13.059 22.647 10.706 -8.599 -1.283 -1.186 HNBF AKI 61 AKI HBH HBH H 0 1 N N N 14.755 20.993 10.031 -8.052 1.906 0.223 HBH AKI 62 AKI HBI HBI H 0 1 N N N 15.062 18.749 9.042 -9.719 3.204 1.486 HBI AKI 63 AKI HBJ HBJ H 0 1 N N N 13.217 17.689 7.788 -11.852 2.166 2.141 HBJ AKI 64 AKI HBK HBK H 0 1 N N N 11.063 18.869 7.527 -12.325 -0.172 1.535 HBK AKI 65 AKI HBL HBL H 0 1 N N N 10.755 21.110 8.519 -10.670 -1.475 0.263 HBL AKI 66 AKI HNBN HNBN H 0 0 N N N 5.394 28.369 6.143 1.942 0.166 -0.294 HNBN AKI 67 # 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 AKI N1 C2 DOUB Y N 1 AKI N1 C6 SING Y N 2 AKI C2 N3 SING Y N 3 AKI N3 C4 DOUB Y N 4 AKI C4 C5 SING Y N 5 AKI C4 NBN SING N N 6 AKI C5 C6 DOUB Y N 7 AKI C5 CAG SING Y N 8 AKI C6 OAI SING Y N 9 AKI CAA CAB DOUB Y N 10 AKI CAA CAF SING Y N 11 AKI CAB CAC SING Y N 12 AKI CAC CAD DOUB Y N 13 AKI CAC CAG SING Y N 14 AKI CAD CAE SING Y N 15 AKI CAE CAF DOUB Y N 16 AKI CAG CAH DOUB Y N 17 AKI CAH OAI SING Y N 18 AKI CAH CAL SING Y N 19 AKI CAL CAM DOUB Y N 20 AKI CAL CAQ SING Y N 21 AKI CAM CAN SING Y N 22 AKI CAN CAO DOUB Y N 23 AKI CAO CAP SING Y N 24 AKI CAP CAQ DOUB Y N 25 AKI CAV CAW SING N N 26 AKI CAV NBN SING N N 27 AKI CAW CAX SING N N 28 AKI CAX CAY DOUB Y N 29 AKI CAX CBC SING Y N 30 AKI CAY CAZ SING Y N 31 AKI CAZ CBA DOUB Y N 32 AKI CBA CBB SING Y N 33 AKI CBA NBD SING N N 34 AKI CBB CBC DOUB Y N 35 AKI NBD CBE SING N N 36 AKI CBE NBF SING N N 37 AKI CBE OBM DOUB N N 38 AKI NBF CBG SING N N 39 AKI CBG CBH DOUB Y N 40 AKI CBG CBL SING Y N 41 AKI CBH CBI SING Y N 42 AKI CBI CBJ DOUB Y N 43 AKI CBJ CBK SING Y N 44 AKI CBK CBL DOUB Y N 45 AKI C2 H2 SING N N 46 AKI CAA HAA SING N N 47 AKI CAB HAB SING N N 48 AKI CAD HAD SING N N 49 AKI CAE HAE SING N N 50 AKI CAF HAF SING N N 51 AKI CAM HAM SING N N 52 AKI CAN HAN SING N N 53 AKI CAO HAO SING N N 54 AKI CAP HAP SING N N 55 AKI CAQ HAQ SING N N 56 AKI CAV HAV SING N N 57 AKI CAV HAVA SING N N 58 AKI CAW HAW SING N N 59 AKI CAW HAWA SING N N 60 AKI CAY HAY SING N N 61 AKI CAZ HAZ SING N N 62 AKI CBB HBB SING N N 63 AKI CBC HBC SING N N 64 AKI NBD HNBD SING N N 65 AKI NBF HNBF SING N N 66 AKI CBH HBH SING N N 67 AKI CBI HBI SING N N 68 AKI CBJ HBJ SING N N 69 AKI CBK HBK SING N N 70 AKI CBL HBL SING N N 71 AKI NBN HNBN SING N N 72 # 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 AKI SMILES ACDLabs 12.01 "O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(c(c34)c5ccccc5)c6ccccc6" AKI SMILES_CANONICAL CACTVS 3.370 "O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2" AKI SMILES CACTVS 3.370 "O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2" AKI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6" AKI SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6" AKI InChI InChI 1.03 "InChI=1S/C33H27N5O2/c39-33(37-26-14-8-3-9-15-26)38-27-18-16-23(17-19-27)20-21-34-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)40-32(29)36-22-35-31/h1-19,22H,20-21H2,(H,34,35,36)(H2,37,38,39)" AKI InChIKey InChI 1.03 SPKHBKVYERIGTO-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 AKI "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea" AKI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-phenyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AKI "Create component" 2010-03-18 PDBJ AKI "Modify aromatic_flag" 2011-06-04 RCSB AKI "Modify descriptor" 2011-06-04 RCSB #