data_ED7 # _chem_comp.id ED7 _chem_comp.name "N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-11 _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 499.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ED7 _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 3E33 _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 ED7 CAA CAA C 0 1 N N N -71.885 -23.264 0.790 -4.969 -2.743 -0.350 CAA ED7 1 ED7 CBA CBA C 0 1 Y N N -72.391 -21.958 0.156 -4.689 -1.624 0.620 CBA ED7 2 ED7 CAL CAL C 0 1 Y N N -73.714 -21.561 0.336 -5.606 -1.319 1.609 CAL ED7 3 ED7 CAJ CAJ C 0 1 Y N N -74.168 -20.372 -0.232 -5.350 -0.293 2.497 CAJ ED7 4 ED7 CAK CAK C 0 1 Y N N -73.315 -19.566 -0.980 -4.175 0.431 2.398 CAK ED7 5 ED7 CAQ CAQ C 0 1 Y N N -71.993 -19.962 -1.158 -3.259 0.127 1.409 CAQ ED7 6 ED7 CBF CBF C 0 1 Y N N -71.537 -21.149 -0.585 -3.513 -0.905 0.524 CBF ED7 7 ED7 SBJ SBJ S 0 1 N N N -69.882 -21.613 -0.841 -2.343 -1.292 -0.736 SBJ ED7 8 ED7 OAD OAD O 0 1 N N N -69.240 -20.565 -1.703 -1.596 -2.404 -0.262 OAD ED7 9 ED7 OAE OAE O 0 1 N N N -69.862 -22.927 -1.585 -3.063 -1.305 -1.961 OAE ED7 10 ED7 NBH NBH N 0 1 N N N -69.056 -21.816 0.595 -1.284 -0.023 -0.829 NBH ED7 11 ED7 CAX CAX C 0 1 N N N -67.624 -22.031 0.267 -1.499 1.040 -1.814 CAX ED7 12 ED7 CBC CBC C 0 1 Y N N -66.866 -22.400 1.528 -2.247 2.179 -1.169 CBC ED7 13 ED7 CAM CAM C 0 1 Y N N -65.638 -21.807 1.790 -1.551 3.204 -0.558 CAM ED7 14 ED7 CAH CAH C 0 1 Y N N -64.959 -22.146 2.952 -2.236 4.249 0.034 CAH ED7 15 ED7 CAG CAG C 0 1 Y N N -65.496 -23.061 3.852 -3.618 4.268 0.013 CAG ED7 16 ED7 CAI CAI C 0 1 Y N N -66.729 -23.646 3.582 -4.315 3.242 -0.599 CAI ED7 17 ED7 CAN CAN C 0 1 Y N N -67.415 -23.314 2.421 -3.629 2.200 -1.195 CAN ED7 18 ED7 CAW CAW C 0 1 N N N -69.299 -20.814 1.684 -0.132 0.037 0.074 CAW ED7 19 ED7 CAV CAV C 0 1 N N N -68.687 -19.458 1.382 1.089 -0.575 -0.616 CAV ED7 20 ED7 NBG NBG N 0 1 N N N -68.555 -18.659 2.623 2.241 -0.514 0.287 NBG ED7 21 ED7 CBD CBD C 0 1 Y N N -69.609 -18.040 3.207 3.080 0.596 0.271 CBD ED7 22 ED7 CAR CAR C 0 1 Y N N -69.389 -17.214 4.307 4.174 0.652 1.129 CAR ED7 23 ED7 CAO CAO C 0 1 Y N N -70.454 -16.545 4.921 5.006 1.749 1.117 CAO ED7 24 ED7 CBB CBB C 0 1 Y N N -71.739 -16.676 4.404 4.750 2.808 0.241 CBB ED7 25 ED7 CAF CAF C 0 1 N N N -72.833 -16.006 5.023 5.614 3.950 0.224 CAF ED7 26 ED7 NAC NAC N 0 1 N N N -73.735 -15.498 5.493 6.298 4.857 0.212 NAC ED7 27 ED7 CAP CAP C 0 1 Y N N -71.969 -17.484 3.298 3.650 2.749 -0.620 CAP ED7 28 ED7 CAS CAS C 0 1 Y N N -70.907 -18.165 2.696 2.826 1.646 -0.607 CAS ED7 29 ED7 CAY CAY C 0 1 N N N -67.201 -18.339 3.072 2.511 -1.623 1.205 CAY ED7 30 ED7 CBE CBE C 0 1 Y N N -66.730 -19.170 4.272 3.411 -2.627 0.531 CBE ED7 31 ED7 CAT CAT C 0 1 Y N N -67.400 -20.074 4.994 4.752 -2.697 0.631 CAT ED7 32 ED7 NAZ NAZ N 0 1 Y N N -66.562 -20.531 5.944 5.170 -3.727 -0.119 NAZ ED7 33 ED7 CAU CAU C 0 1 Y N N -65.392 -19.905 5.821 4.140 -4.298 -0.679 CAU ED7 34 ED7 NBI NBI N 0 1 Y N N -65.512 -19.069 4.799 3.021 -3.646 -0.295 NBI ED7 35 ED7 CAB CAB C 0 1 N N N -64.444 -18.142 4.286 1.648 -3.968 -0.691 CAB ED7 36 ED7 HAA HAA H 0 1 N N N -71.764 -24.029 0.009 -5.412 -2.335 -1.258 HAA ED7 37 ED7 HAAA HAAA H 0 0 N N N -70.916 -23.083 1.279 -4.037 -3.252 -0.596 HAAA ED7 38 ED7 HAAB HAAB H 0 0 N N N -72.613 -23.615 1.537 -5.661 -3.452 0.105 HAAB ED7 39 ED7 HAL HAL H 0 1 N N N -74.388 -22.174 0.916 -6.524 -1.884 1.686 HAL ED7 40 ED7 HAJ HAJ H 0 1 N N N -75.196 -20.072 -0.090 -6.066 -0.055 3.269 HAJ ED7 41 ED7 HAK HAK H 0 1 N N N -73.674 -18.646 -1.416 -3.975 1.233 3.092 HAK ED7 42 ED7 HAQ HAQ H 0 1 N N N -71.320 -19.350 -1.740 -2.341 0.692 1.331 HAQ ED7 43 ED7 HAX HAX H 0 1 N N N -67.534 -22.846 -0.466 -0.536 1.398 -2.179 HAX ED7 44 ED7 HAXA HAXA H 0 0 N N N -67.202 -21.108 -0.157 -2.081 0.649 -2.649 HAXA ED7 45 ED7 HAM HAM H 0 1 N N N -65.217 -21.092 1.099 -0.471 3.189 -0.541 HAM ED7 46 ED7 HAH HAH H 0 1 N N N -64.001 -21.693 3.160 -1.692 5.049 0.512 HAH ED7 47 ED7 HAG HAG H 0 1 N N N -64.959 -23.315 4.754 -4.154 5.084 0.475 HAG ED7 48 ED7 HAI HAI H 0 1 N N N -67.153 -24.358 4.275 -5.394 3.257 -0.615 HAI ED7 49 ED7 HAN HAN H 0 1 N N N -68.374 -23.765 2.212 -4.173 1.401 -1.677 HAN ED7 50 ED7 HAW HAW H 0 1 N N N -70.385 -20.686 1.802 0.077 1.077 0.327 HAW ED7 51 ED7 HAWA HAWA H 0 0 N N N -68.826 -21.197 2.600 -0.353 -0.521 0.983 HAWA ED7 52 ED7 HAV HAV H 0 1 N N N -67.691 -19.603 0.939 0.880 -1.614 -0.870 HAV ED7 53 ED7 HAVA HAVA H 0 0 N N N -69.342 -18.920 0.681 1.310 -0.016 -1.526 HAVA ED7 54 ED7 HAR HAR H 0 1 N N N -68.387 -17.089 4.690 4.371 -0.166 1.806 HAR ED7 55 ED7 HAO HAO H 0 1 N N N -70.279 -15.930 5.792 5.855 1.791 1.783 HAO ED7 56 ED7 HAP HAP H 0 1 N N N -72.969 -17.586 2.903 3.450 3.565 -1.298 HAP ED7 57 ED7 HAS HAS H 0 1 N N N -71.088 -18.790 1.834 1.979 1.598 -1.275 HAS ED7 58 ED7 HAY HAY H 0 1 N N N -66.512 -18.528 2.236 2.999 -1.241 2.102 HAY ED7 59 ED7 HAYA HAYA H 0 0 N N N -67.209 -17.287 3.393 1.572 -2.104 1.480 HAYA ED7 60 ED7 HAT HAT H 0 1 N N N -68.424 -20.381 4.843 5.380 -2.038 1.213 HAT ED7 61 ED7 HAU HAU H 0 1 N N N -64.516 -20.051 6.435 4.175 -5.153 -1.338 HAU ED7 62 ED7 HAB HAB H 0 1 N N N -64.632 -17.916 3.226 1.395 -3.423 -1.601 HAB ED7 63 ED7 HABA HABA H 0 0 N N N -64.458 -17.209 4.868 1.564 -5.039 -0.873 HABA ED7 64 ED7 HABB HABB H 0 0 N N N -63.460 -18.624 4.389 0.963 -3.680 0.107 HABB ED7 65 # 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 ED7 CBA CAA SING N N 1 ED7 CAA HAA SING N N 2 ED7 CAA HAAA SING N N 3 ED7 CAA HAAB SING N N 4 ED7 CBF CBA DOUB Y N 5 ED7 CBA CAL SING Y N 6 ED7 CAJ CAL DOUB Y N 7 ED7 CAL HAL SING N N 8 ED7 CAK CAJ SING Y N 9 ED7 CAJ HAJ SING N N 10 ED7 CAQ CAK DOUB Y N 11 ED7 CAK HAK SING N N 12 ED7 CAQ CBF SING Y N 13 ED7 CAQ HAQ SING N N 14 ED7 SBJ CBF SING N N 15 ED7 OAD SBJ DOUB N N 16 ED7 OAE SBJ DOUB N N 17 ED7 SBJ NBH SING N N 18 ED7 CAX NBH SING N N 19 ED7 NBH CAW SING N N 20 ED7 CAX CBC SING N N 21 ED7 CAX HAX SING N N 22 ED7 CAX HAXA SING N N 23 ED7 CBC CAM DOUB Y N 24 ED7 CBC CAN SING Y N 25 ED7 CAM CAH SING Y N 26 ED7 CAM HAM SING N N 27 ED7 CAH CAG DOUB Y N 28 ED7 CAH HAH SING N N 29 ED7 CAI CAG SING Y N 30 ED7 CAG HAG SING N N 31 ED7 CAN CAI DOUB Y N 32 ED7 CAI HAI SING N N 33 ED7 CAN HAN SING N N 34 ED7 CAV CAW SING N N 35 ED7 CAW HAW SING N N 36 ED7 CAW HAWA SING N N 37 ED7 CAV NBG SING N N 38 ED7 CAV HAV SING N N 39 ED7 CAV HAVA SING N N 40 ED7 NBG CAY SING N N 41 ED7 NBG CBD SING N N 42 ED7 CAS CBD DOUB Y N 43 ED7 CBD CAR SING Y N 44 ED7 CAR CAO DOUB Y N 45 ED7 CAR HAR SING N N 46 ED7 CBB CAO SING Y N 47 ED7 CAO HAO SING N N 48 ED7 CAP CBB DOUB Y N 49 ED7 CBB CAF SING N N 50 ED7 CAF NAC TRIP N N 51 ED7 CAS CAP SING Y N 52 ED7 CAP HAP SING N N 53 ED7 CAS HAS SING N N 54 ED7 CAY CBE SING N N 55 ED7 CAY HAY SING N N 56 ED7 CAY HAYA SING N N 57 ED7 CBE NBI SING Y N 58 ED7 CBE CAT DOUB Y N 59 ED7 CAT NAZ SING Y N 60 ED7 CAT HAT SING N N 61 ED7 CAU NAZ DOUB Y N 62 ED7 NBI CAU SING Y N 63 ED7 CAU HAU SING N N 64 ED7 CAB NBI SING N N 65 ED7 CAB HAB SING N N 66 ED7 CAB HABA SING N N 67 ED7 CAB HABB SING N N 68 # 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 ED7 SMILES ACDLabs 10.04 "N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2ccccc2C)Cc3cncn3C)cc4" ED7 SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N" ED7 SMILES CACTVS 3.341 "Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N" ED7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1S(=O)(=O)[N@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4" ED7 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4" ED7 InChI InChI 1.03 "InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3" ED7 InChIKey InChI 1.03 OERKOZXSGCATSB-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 ED7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide" ED7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl]-2-methyl-N-(phenylmethyl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ED7 "Create component" 2008-08-11 RCSB ED7 "Modify aromatic_flag" 2011-06-04 RCSB ED7 "Modify descriptor" 2011-06-04 RCSB #