data_E7V # _chem_comp.id E7V _chem_comp.name "4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 Br Cl2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-06 _chem_comp.pdbx_modified_date 2018-02-23 _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 578.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7V _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 6BT0 _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 E7V C2 C1 C 0 1 Y N N 18.577 3.212 -24.353 -0.042 1.795 0.164 C2 E7V 1 E7V C4 C2 C 0 1 Y N N 16.480 3.567 -23.252 -0.379 -0.598 0.271 C4 E7V 2 E7V C5 C3 C 0 1 Y N N 16.009 2.306 -23.647 -1.297 -0.406 1.291 C5 E7V 3 E7V C7 C4 C 0 1 Y N N 19.788 3.923 -24.549 0.742 2.696 -0.591 C7 E7V 4 E7V C6 C5 C 0 1 Y N N 16.849 1.491 -24.419 -1.582 0.880 1.755 C6 E7V 5 E7V C8 C6 C 0 1 Y N N 19.676 5.147 -23.911 1.479 1.968 -1.473 C8 E7V 6 E7V C1 C7 C 0 1 Y N N 18.134 1.944 -24.769 -0.972 1.967 1.202 C1 E7V 7 E7V C11 C8 C 0 1 N N N 20.792 6.150 -23.932 2.428 2.517 -2.446 C11 E7V 8 E7V C3 C9 C 0 1 Y N N 17.754 4.028 -23.595 0.256 0.498 -0.301 C3 E7V 9 E7V CL1 CL1 CL 0 0 N N N 12.582 3.679 -17.476 -7.473 -2.149 -1.194 CL1 E7V 10 E7V C19 C10 C 0 1 Y N N 13.111 3.177 -19.126 -5.985 -2.051 -0.305 C19 E7V 11 E7V C20 C11 C 0 1 Y N N 13.339 4.120 -20.130 -5.018 -1.131 -0.675 C20 E7V 12 E7V CL2 CL2 CL 0 0 N N N 13.113 5.889 -19.841 -5.296 -0.077 -2.027 CL2 E7V 13 E7V C21 C12 C 0 1 Y N N 13.741 3.680 -21.397 -3.833 -1.051 0.031 C21 E7V 14 E7V C18 C13 C 0 1 Y N N 13.289 1.816 -19.403 -5.769 -2.889 0.775 C18 E7V 15 E7V C17 C14 C 0 1 Y N N 13.712 1.387 -20.664 -4.587 -2.814 1.484 C17 E7V 16 E7V C16 C15 C 0 1 Y N N 13.943 2.320 -21.673 -3.612 -1.895 1.112 C16 E7V 17 E7V S15 S1 S 0 1 N N N 14.443 1.782 -23.211 -2.102 -1.796 2.015 S15 E7V 18 E7V BR1 BR1 BR 0 0 N N N 19.290 0.863 -25.810 -1.378 3.703 1.832 BR1 E7V 19 E7V O12 O1 O 0 1 N N N 21.677 6.096 -23.050 3.104 1.690 -3.270 O12 E7V 20 E7V O13 O2 O 0 1 N N N 20.833 7.001 -24.855 2.606 3.718 -2.510 O13 E7V 21 E7V N9 N1 N 0 1 Y N N 18.429 5.188 -23.327 1.190 0.625 -1.303 N9 E7V 22 E7V C14 C16 C 0 1 N N N 17.794 6.270 -22.537 1.780 -0.479 -2.065 C14 E7V 23 E7V C24 C17 C 0 1 Y N N 18.706 7.176 -21.737 3.025 -0.961 -1.368 C24 E7V 24 E7V C25 C18 C 0 1 Y N N 19.520 6.646 -20.733 2.939 -1.966 -0.421 C25 E7V 25 E7V C26 C19 C 0 1 Y N N 20.351 7.490 -19.995 4.076 -2.413 0.221 C26 E7V 26 E7V C29 C20 C 0 1 Y N N 18.717 8.553 -21.983 4.251 -0.402 -1.681 C29 E7V 27 E7V C28 C21 C 0 1 Y N N 19.550 9.389 -21.238 5.395 -0.839 -1.047 C28 E7V 28 E7V C27 C22 C 0 1 Y N N 20.377 8.858 -20.240 5.315 -1.849 -0.087 C27 E7V 29 E7V C30 C23 C 0 1 N N N 21.307 9.690 -19.394 6.537 -2.323 0.597 C30 E7V 30 E7V O31 O3 O 0 1 N N N 20.865 10.100 -18.332 6.699 -3.511 0.797 O31 E7V 31 E7V N32 N2 N 0 1 N N N 22.578 9.921 -19.783 7.471 -1.438 0.998 N32 E7V 32 E7V C33 C24 C 0 1 N N N 23.271 11.206 -19.635 8.634 -1.896 1.762 C33 E7V 33 E7V C34 C25 C 0 1 N N N 23.409 8.881 -20.393 7.323 -0.018 0.669 C34 E7V 34 E7V H1 H1 H 0 1 N N N 15.836 4.203 -22.663 -0.157 -1.596 -0.078 H1 E7V 35 E7V H2 H2 H 0 1 N N N 20.648 3.571 -25.100 0.753 3.771 -0.488 H2 E7V 36 E7V H3 H3 H 0 1 N N N 16.510 0.518 -24.744 -2.300 1.016 2.550 H3 E7V 37 E7V H4 H4 H 0 1 N N N 13.899 4.406 -22.181 -3.079 -0.333 -0.257 H4 E7V 38 E7V H5 H5 H 0 1 N N N 13.096 1.087 -18.630 -6.526 -3.603 1.064 H5 E7V 39 E7V H6 H6 H 0 1 N N N 13.860 0.335 -20.856 -4.419 -3.468 2.326 H6 E7V 40 E7V H7 H7 H 0 1 N N N 22.326 6.771 -23.210 3.719 2.099 -3.895 H7 E7V 41 E7V H8 H8 H 0 1 N N N 17.232 6.904 -23.238 1.062 -1.296 -2.135 H8 E7V 42 E7V H9 H9 H 0 1 N N N 17.096 5.797 -21.830 2.035 -0.133 -3.067 H9 E7V 43 E7V H10 H10 H 0 1 N N N 19.506 5.586 -20.528 1.980 -2.402 -0.183 H10 E7V 44 E7V H11 H11 H 0 1 N N N 20.982 7.075 -19.223 4.007 -3.197 0.960 H11 E7V 45 E7V H12 H12 H 0 1 N N N 18.081 8.969 -22.750 4.312 0.379 -2.425 H12 E7V 46 E7V H13 H13 H 0 1 N N N 19.557 10.451 -21.432 6.352 -0.402 -1.293 H13 E7V 47 E7V H14 H14 H 0 1 N N N 22.592 11.938 -19.173 9.439 -2.158 1.076 H14 E7V 48 E7V H15 H15 H 0 1 N N N 24.157 11.073 -18.997 8.968 -1.099 2.427 H15 E7V 49 E7V H16 H16 H 0 1 N N N 23.583 11.570 -20.625 8.359 -2.770 2.352 H16 E7V 50 E7V H17 H17 H 0 1 N N N 22.830 7.949 -20.474 7.722 0.168 -0.328 H17 E7V 51 E7V H18 H18 H 0 1 N N N 23.724 9.205 -21.396 6.268 0.253 0.694 H18 E7V 52 E7V H19 H19 H 0 1 N N N 24.297 8.708 -19.768 7.870 0.582 1.396 H19 E7V 53 # 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 E7V BR1 C1 SING N N 1 E7V O13 C11 DOUB N N 2 E7V C1 C6 DOUB Y N 3 E7V C1 C2 SING Y N 4 E7V C7 C2 SING Y N 5 E7V C7 C8 DOUB Y N 6 E7V C6 C5 SING Y N 7 E7V C2 C3 DOUB Y N 8 E7V C11 C8 SING N N 9 E7V C11 O12 SING N N 10 E7V C8 N9 SING Y N 11 E7V C5 C4 DOUB Y N 12 E7V C5 S15 SING N N 13 E7V C3 N9 SING Y N 14 E7V C3 C4 SING Y N 15 E7V N9 C14 SING N N 16 E7V S15 C16 SING N N 17 E7V C14 C24 SING N N 18 E7V C29 C24 DOUB Y N 19 E7V C29 C28 SING Y N 20 E7V C24 C25 SING Y N 21 E7V C16 C21 DOUB Y N 22 E7V C16 C17 SING Y N 23 E7V C21 C20 SING Y N 24 E7V C28 C27 DOUB Y N 25 E7V C25 C26 DOUB Y N 26 E7V C17 C18 DOUB Y N 27 E7V C34 N32 SING N N 28 E7V C27 C26 SING Y N 29 E7V C27 C30 SING N N 30 E7V C20 CL2 SING N N 31 E7V C20 C19 DOUB Y N 32 E7V N32 C33 SING N N 33 E7V N32 C30 SING N N 34 E7V C18 C19 SING Y N 35 E7V C30 O31 DOUB N N 36 E7V C19 CL1 SING N N 37 E7V C4 H1 SING N N 38 E7V C7 H2 SING N N 39 E7V C6 H3 SING N N 40 E7V C21 H4 SING N N 41 E7V C18 H5 SING N N 42 E7V C17 H6 SING N N 43 E7V O12 H7 SING N N 44 E7V C14 H8 SING N N 45 E7V C14 H9 SING N N 46 E7V C25 H10 SING N N 47 E7V C26 H11 SING N N 48 E7V C29 H12 SING N N 49 E7V C28 H13 SING N N 50 E7V C33 H14 SING N N 51 E7V C33 H15 SING N N 52 E7V C33 H16 SING N N 53 E7V C34 H17 SING N N 54 E7V C34 H18 SING N N 55 E7V C34 H19 SING N N 56 # 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 E7V SMILES ACDLabs 12.01 "c32c(cc(Sc1cc(c(Cl)cc1)Cl)cc2Br)n(c(c3)C(O)=O)Cc4ccc(cc4)C(=O)N(C)C" E7V InChI InChI 1.03 "InChI=1S/C25H19BrCl2N2O3S/c1-29(2)24(31)15-5-3-14(4-6-15)13-30-22-11-17(34-16-7-8-20(27)21(28)10-16)9-19(26)18(22)12-23(30)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)" E7V InChIKey InChI 1.03 MJYFVDNMTKLGTH-UHFFFAOYSA-N E7V SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1ccc(Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23)C(O)=O)cc1" E7V SMILES CACTVS 3.385 "CN(C)C(=O)c1ccc(Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23)C(O)=O)cc1" E7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)c1ccc(cc1)Cn2c3cc(cc(c3cc2C(=O)O)Br)Sc4ccc(c(c4)Cl)Cl" E7V SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)c1ccc(cc1)Cn2c3cc(cc(c3cc2C(=O)O)Br)Sc4ccc(c(c4)Cl)Cl" # 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 E7V "SYSTEMATIC NAME" ACDLabs 12.01 "4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid" E7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-bromanyl-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7V "Create component" 2017-12-06 RCSB E7V "Initial release" 2018-02-28 RCSB #