data_B4Q # _chem_comp.id B4Q _chem_comp.name "2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CAM4739 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 369.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4Q _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 5OYF _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 B4Q C1 C1 C 0 1 N N N -105.365 -180.964 310.567 -4.924 1.763 1.172 C1 B4Q 1 B4Q N1 N1 N 0 1 Y N N -116.448 -180.268 311.013 5.548 1.304 -0.640 N1 B4Q 2 B4Q C2 C2 C 0 1 Y N N -104.905 -181.169 311.996 -5.896 0.872 0.441 C2 B4Q 3 B4Q N2 N2 N 0 1 Y N N -116.241 -182.243 310.002 5.265 -0.323 0.786 N2 B4Q 4 B4Q C3 C3 C 0 1 Y N N -103.609 -181.617 312.254 -7.248 1.147 0.479 C3 B4Q 5 B4Q C4 C4 C 0 1 Y N N -103.159 -181.779 313.553 -8.141 0.330 -0.191 C4 B4Q 6 B4Q C5 C5 C 0 1 Y N N -103.995 -181.498 314.614 -7.685 -0.765 -0.902 C5 B4Q 7 B4Q C6 C6 C 0 1 Y N N -105.293 -181.069 314.382 -6.335 -1.049 -0.946 C6 B4Q 8 B4Q C7 C7 C 0 1 Y N N -105.769 -180.908 313.077 -5.431 -0.227 -0.278 C7 B4Q 9 B4Q C8 C8 C 0 1 Y N N -107.203 -180.522 312.899 -3.977 -0.523 -0.328 C8 B4Q 10 B4Q C9 C9 C 0 1 Y N N -108.177 -181.523 312.947 -3.272 -0.366 -1.520 C9 B4Q 11 B4Q C10 C10 C 0 1 Y N N -109.520 -181.210 312.800 -1.921 -0.643 -1.561 C10 B4Q 12 B4Q C11 C11 C 0 1 Y N N -109.934 -179.899 312.602 -1.266 -1.076 -0.421 C11 B4Q 13 B4Q C12 C12 C 0 1 N N N -111.400 -179.552 312.498 0.209 -1.377 -0.472 C12 B4Q 14 B4Q C13 C13 C 0 1 N N N -113.569 -180.113 311.505 2.414 -0.418 -0.190 C13 B4Q 15 B4Q C14 C14 C 0 1 N N N -114.134 -180.983 310.399 3.170 0.868 0.150 C14 B4Q 16 B4Q C15 C15 C 0 1 Y N N -115.608 -181.195 310.496 4.653 0.605 0.110 C15 B4Q 17 B4Q C16 C16 C 0 1 Y N N -117.736 -180.733 310.821 6.794 0.758 -0.406 C16 B4Q 18 B4Q C17 C17 C 0 1 Y N N -118.988 -180.190 311.093 8.073 1.032 -0.872 C17 B4Q 19 B4Q C18 C18 C 0 1 Y N N -120.111 -180.908 310.704 9.138 0.278 -0.428 C18 B4Q 20 B4Q C19 C19 C 0 1 Y N N -119.982 -182.145 310.066 8.940 -0.752 0.481 C19 B4Q 21 B4Q C20 C20 C 0 1 Y N N -118.729 -182.683 309.805 7.689 -1.036 0.950 C20 B4Q 22 B4Q C21 C21 C 0 1 Y N N -117.594 -181.966 310.186 6.595 -0.285 0.515 C21 B4Q 23 B4Q C22 C22 C 0 1 Y N N -108.962 -178.907 312.543 -1.961 -1.233 0.764 C22 B4Q 24 B4Q C23 C23 C 0 1 Y N N -107.606 -179.184 312.690 -3.312 -0.954 0.817 C23 B4Q 25 B4Q C24 C24 C 0 1 N N N -106.622 -178.045 312.618 -4.068 -1.125 2.110 C24 B4Q 26 B4Q C C25 C 0 1 N N N -104.434 -180.189 309.631 -4.386 2.826 0.212 C B4Q 27 B4Q N N3 N 0 1 N N N -112.131 -180.397 311.546 0.969 -0.162 -0.150 N B4Q 28 B4Q H1 H1 H 0 1 N N N -106.322 -180.423 310.603 -5.432 2.248 2.005 H1 B4Q 29 B4Q H2 H2 H 0 1 N N N -105.523 -181.959 310.125 -4.096 1.163 1.550 H2 B4Q 30 B4Q H3 H3 H 0 1 N N N -116.186 -179.408 311.452 5.347 2.046 -1.232 H3 B4Q 31 B4Q H5 H5 H 0 1 N N N -102.948 -181.840 311.429 -7.609 2.001 1.033 H5 B4Q 32 B4Q H6 H6 H 0 1 N N N -102.153 -182.126 313.736 -9.198 0.548 -0.158 H6 B4Q 33 B4Q H7 H7 H 0 1 N N N -103.638 -181.612 315.627 -8.387 -1.399 -1.423 H7 B4Q 34 B4Q H8 H8 H 0 1 N N N -105.943 -180.857 315.218 -5.981 -1.905 -1.502 H8 B4Q 35 B4Q H9 H9 H 0 1 N N N -107.881 -182.550 313.100 -3.782 -0.028 -2.410 H9 B4Q 36 B4Q H10 H10 H 0 1 N N N -110.256 -181.999 312.840 -1.373 -0.522 -2.484 H10 B4Q 37 B4Q H11 H11 H 0 1 N N N -111.489 -178.504 312.174 0.446 -2.157 0.252 H11 B4Q 38 B4Q H12 H12 H 0 1 N N N -111.858 -179.669 313.491 0.477 -1.718 -1.472 H12 B4Q 39 B4Q H13 H13 H 0 1 N N N -113.743 -179.050 311.282 2.697 -0.752 -1.188 H13 B4Q 40 B4Q H14 H14 H 0 1 N N N -114.037 -180.367 312.468 2.667 -1.190 0.537 H14 B4Q 41 B4Q H15 H15 H 0 1 N N N -113.639 -181.964 310.442 2.918 1.641 -0.576 H15 B4Q 42 B4Q H16 H16 H 0 1 N N N -113.915 -180.503 309.434 2.888 1.202 1.149 H16 B4Q 43 B4Q H17 H17 H 0 1 N N N -119.084 -179.237 311.592 8.233 1.832 -1.580 H17 B4Q 44 B4Q H18 H18 H 0 1 N N N -121.095 -180.506 310.897 10.133 0.489 -0.790 H18 B4Q 45 B4Q H19 H19 H 0 1 N N N -120.868 -182.689 309.773 9.783 -1.335 0.821 H19 B4Q 46 B4Q H20 H20 H 0 1 N N N -118.634 -183.641 309.315 7.546 -1.840 1.658 H20 B4Q 47 B4Q H21 H21 H 0 1 N N N -109.270 -177.885 312.377 -1.446 -1.572 1.650 H21 B4Q 48 B4Q H22 H22 H 0 1 N N N -106.465 -177.631 313.625 -3.957 -0.227 2.717 H22 B4Q 49 B4Q H23 H23 H 0 1 N N N -105.665 -178.412 312.219 -5.124 -1.290 1.894 H23 B4Q 50 B4Q H24 H24 H 0 1 N N N -107.018 -177.260 311.957 -3.670 -1.982 2.653 H24 B4Q 51 B4Q H25 H25 H 0 1 N N N -104.892 -180.117 308.634 -5.214 3.426 -0.166 H25 B4Q 52 B4Q H26 H26 H 0 1 N N N -104.269 -179.178 310.032 -3.684 3.470 0.741 H26 B4Q 53 B4Q H27 H27 H 0 1 N N N -103.471 -180.714 309.555 -3.879 2.341 -0.621 H27 B4Q 54 B4Q H28 H28 H 0 1 N N N -112.004 -181.354 311.808 0.692 0.211 0.746 H28 B4Q 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 B4Q C C1 SING N N 1 B4Q C20 C19 DOUB Y N 2 B4Q C20 C21 SING Y N 3 B4Q N2 C21 SING Y N 4 B4Q N2 C15 DOUB Y N 5 B4Q C19 C18 SING Y N 6 B4Q C21 C16 DOUB Y N 7 B4Q C14 C15 SING N N 8 B4Q C14 C13 SING N N 9 B4Q C15 N1 SING Y N 10 B4Q C1 C2 SING N N 11 B4Q C18 C17 DOUB Y N 12 B4Q C16 N1 SING Y N 13 B4Q C16 C17 SING Y N 14 B4Q C13 N SING N N 15 B4Q N C12 SING N N 16 B4Q C2 C3 DOUB Y N 17 B4Q C2 C7 SING Y N 18 B4Q C3 C4 SING Y N 19 B4Q C12 C11 SING N N 20 B4Q C22 C11 DOUB Y N 21 B4Q C22 C23 SING Y N 22 B4Q C11 C10 SING Y N 23 B4Q C24 C23 SING N N 24 B4Q C23 C8 DOUB Y N 25 B4Q C10 C9 DOUB Y N 26 B4Q C8 C9 SING Y N 27 B4Q C8 C7 SING N N 28 B4Q C7 C6 DOUB Y N 29 B4Q C4 C5 DOUB Y N 30 B4Q C6 C5 SING Y N 31 B4Q C1 H1 SING N N 32 B4Q C1 H2 SING N N 33 B4Q N1 H3 SING N N 34 B4Q C3 H5 SING N N 35 B4Q C4 H6 SING N N 36 B4Q C5 H7 SING N N 37 B4Q C6 H8 SING N N 38 B4Q C9 H9 SING N N 39 B4Q C10 H10 SING N N 40 B4Q C12 H11 SING N N 41 B4Q C12 H12 SING N N 42 B4Q C13 H13 SING N N 43 B4Q C13 H14 SING N N 44 B4Q C14 H15 SING N N 45 B4Q C14 H16 SING N N 46 B4Q C17 H17 SING N N 47 B4Q C18 H18 SING N N 48 B4Q C19 H19 SING N N 49 B4Q C20 H20 SING N N 50 B4Q C22 H21 SING N N 51 B4Q C24 H22 SING N N 52 B4Q C24 H23 SING N N 53 B4Q C24 H24 SING N N 54 B4Q C H25 SING N N 55 B4Q C H26 SING N N 56 B4Q C H27 SING N N 57 B4Q N H28 SING N N 58 # # 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 B4Q InChI InChI 1.03 "InChI=1S/C25H27N3/c1-3-20-8-4-5-9-22(20)21-13-12-19(16-18(21)2)17-26-15-14-25-27-23-10-6-7-11-24(23)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)" B4Q InChIKey InChI 1.03 RSVKXSDKUVRNRZ-UHFFFAOYSA-N B4Q SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C" B4Q SMILES CACTVS 3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C" B4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2C)CNCCc3[nH]c4ccccc4n3" B4Q SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2C)CNCCc3[nH]c4ccccc4n3" # _pdbx_chem_comp_identifier.comp_id B4Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4Q "Create component" 2017-09-09 EBI B4Q "Initial release" 2018-02-28 RCSB B4Q "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B4Q _pdbx_chem_comp_synonyms.name CAM4739 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##