data_7MV # _chem_comp.id 7MV _chem_comp.name "N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 Cl F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-16 _chem_comp.pdbx_modified_date 2017-02-03 _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 392.853 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MV _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 5TWO _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 7MV C4 C1 C 0 1 N N N -21.320 -20.470 14.366 -5.292 0.422 -0.943 C4 7MV 1 7MV C5 C2 C 0 1 Y N N -21.476 -23.775 12.468 -6.543 -3.082 -0.303 C5 7MV 2 7MV C6 C3 C 0 1 Y N N -20.174 -24.242 12.642 -7.238 -2.915 0.880 C6 7MV 3 7MV C1 C4 C 0 1 Y N N -20.927 -21.797 13.750 -5.979 -0.756 -0.300 C1 7MV 4 7MV C3 C5 C 0 1 Y N N -21.855 -22.561 13.012 -5.914 -2.002 -0.894 C3 7MV 5 7MV C2 C6 C 0 1 Y N N -19.628 -22.276 13.928 -6.673 -0.589 0.883 C2 7MV 6 7MV C19 C7 C 0 1 N N N -27.706 -17.948 8.526 3.026 1.376 1.847 C19 7MV 7 7MV C18 C8 C 0 1 Y N N -25.675 -16.682 8.684 2.546 3.204 0.190 C18 7MV 8 7MV C20 C9 C 0 1 Y N N -27.586 -19.143 7.642 3.676 0.213 1.143 C20 7MV 9 7MV C23 C10 C 0 1 Y N N -26.361 -20.399 5.989 5.494 -0.688 -0.131 C23 7MV 10 7MV C21 C11 C 0 1 Y N N -26.462 -19.292 6.806 4.897 0.380 0.517 C21 7MV 11 7MV C15 C12 C 0 1 Y N N -27.385 -21.376 5.984 4.866 -1.923 -0.151 C15 7MV 12 7MV C22 C13 C 0 1 Y N N -28.615 -20.125 7.629 3.052 -1.021 1.127 C22 7MV 13 7MV C17 C14 C 0 1 Y N N -24.529 -16.639 9.497 1.528 3.622 -0.578 C17 7MV 14 7MV C16 C15 C 0 1 Y N N -26.403 -19.354 11.026 0.015 0.762 1.051 C16 7MV 15 7MV C7 C16 C 0 1 Y N N -19.246 -23.484 13.384 -7.303 -1.668 1.474 C7 7MV 16 7MV C8 C17 C 0 1 Y N N -28.515 -21.226 6.813 3.647 -2.088 0.481 C8 7MV 17 7MV C9 C18 C 0 1 N N N -23.538 -19.721 13.583 -3.112 1.508 -0.877 C9 7MV 18 7MV C10 C19 C 0 1 Y N N -24.407 -19.209 12.374 -1.730 1.610 -0.367 C10 7MV 19 7MV C11 C20 C 0 1 Y N N -25.637 -19.808 12.096 -1.259 0.681 0.572 C11 7MV 20 7MV C12 C21 C 0 1 Y N N -23.926 -18.136 11.578 -0.895 2.627 -0.820 C12 7MV 21 7MV C13 C22 C 0 1 Y N N -24.706 -17.679 10.490 0.407 2.711 -0.332 C13 7MV 22 7MV C14 C23 C 0 1 Y N N -25.919 -18.266 10.208 0.868 1.773 0.612 C14 7MV 23 7MV CL CL1 CL 0 0 N N N -27.222 -22.802 4.906 5.613 -3.264 -0.962 CL 7MV 24 7MV F F1 F 0 1 N N N -25.321 -20.552 5.212 6.687 -0.526 -0.743 F 7MV 25 7MV O O1 O 0 1 N N N -24.101 -20.164 14.560 -3.520 2.312 -1.691 O 7MV 26 7MV N1 N1 N 0 1 N N N -22.106 -19.667 13.511 -3.921 0.523 -0.438 N1 7MV 27 7MV N2 N2 N 0 1 Y N N -26.467 -17.635 9.114 2.169 2.101 0.906 N2 7MV 28 7MV H1 H1 H 0 1 N N N -20.403 -19.917 14.618 -5.272 0.284 -2.024 H1 7MV 29 7MV H2 H2 H 0 1 N N N -21.893 -20.668 15.284 -5.836 1.335 -0.703 H2 7MV 30 7MV H3 H3 H 0 1 N N N -22.189 -24.362 11.908 -6.489 -4.057 -0.765 H3 7MV 31 7MV H4 H4 H 0 1 N N N -19.876 -25.185 12.208 -7.730 -3.759 1.341 H4 7MV 32 7MV H5 H5 H 0 1 N N N -22.862 -22.198 12.872 -5.371 -2.133 -1.818 H5 7MV 33 7MV H6 H6 H 0 1 N N N -18.916 -21.696 14.496 -6.723 0.385 1.347 H6 7MV 34 7MV H7 H7 H 0 1 N N N -28.048 -17.090 7.928 2.424 1.007 2.678 H7 7MV 35 7MV H8 H8 H 0 1 N N N -28.439 -18.158 9.319 3.796 2.047 2.228 H8 7MV 36 7MV H9 H9 H 0 1 N N N -25.871 -16.035 7.842 3.521 3.667 0.232 H9 7MV 37 7MV H10 H10 H 0 1 N N N -25.683 -18.544 6.805 5.385 1.343 0.533 H10 7MV 38 7MV H11 H11 H 0 1 N N N -29.480 -20.005 8.264 2.100 -1.151 1.620 H11 7MV 39 7MV H12 H12 H 0 1 N N N -23.688 -15.968 9.401 1.534 4.469 -1.248 H12 7MV 40 7MV H13 H13 H 0 1 N N N -27.356 -19.814 10.808 0.364 0.040 1.775 H13 7MV 41 7MV H14 H14 H 0 1 N N N -18.239 -23.848 13.526 -7.846 -1.538 2.398 H14 7MV 42 7MV H15 H15 H 0 1 N N N -29.297 -21.971 6.807 3.157 -3.050 0.465 H15 7MV 43 7MV H16 H16 H 0 1 N N N -25.994 -20.622 12.710 -1.912 -0.106 0.919 H16 7MV 44 7MV H17 H17 H 0 1 N N N -22.976 -17.674 11.801 -1.253 3.344 -1.544 H17 7MV 45 7MV H18 H18 H 0 1 N N N -21.663 -19.058 12.853 -3.595 -0.119 0.212 H18 7MV 46 # 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 7MV CL C15 SING N N 1 7MV F C23 SING N N 2 7MV C15 C23 DOUB Y N 3 7MV C15 C8 SING Y N 4 7MV C23 C21 SING Y N 5 7MV C21 C20 DOUB Y N 6 7MV C8 C22 DOUB Y N 7 7MV C22 C20 SING Y N 8 7MV C20 C19 SING N N 9 7MV C19 N2 SING N N 10 7MV C18 N2 SING Y N 11 7MV C18 C17 DOUB Y N 12 7MV N2 C14 SING Y N 13 7MV C17 C13 SING Y N 14 7MV C14 C13 DOUB Y N 15 7MV C14 C16 SING Y N 16 7MV C13 C12 SING Y N 17 7MV C16 C11 DOUB Y N 18 7MV C12 C10 DOUB Y N 19 7MV C11 C10 SING Y N 20 7MV C10 C9 SING N N 21 7MV C5 C6 DOUB Y N 22 7MV C5 C3 SING Y N 23 7MV C6 C7 SING Y N 24 7MV C3 C1 DOUB Y N 25 7MV C7 C2 DOUB Y N 26 7MV N1 C9 SING N N 27 7MV N1 C4 SING N N 28 7MV C9 O DOUB N N 29 7MV C1 C2 SING Y N 30 7MV C1 C4 SING N N 31 7MV C4 H1 SING N N 32 7MV C4 H2 SING N N 33 7MV C5 H3 SING N N 34 7MV C6 H4 SING N N 35 7MV C3 H5 SING N N 36 7MV C2 H6 SING N N 37 7MV C19 H7 SING N N 38 7MV C19 H8 SING N N 39 7MV C18 H9 SING N N 40 7MV C21 H10 SING N N 41 7MV C22 H11 SING N N 42 7MV C17 H12 SING N N 43 7MV C16 H13 SING N N 44 7MV C7 H14 SING N N 45 7MV C8 H15 SING N N 46 7MV C11 H16 SING N N 47 7MV C12 H17 SING N N 48 7MV N1 H18 SING N N 49 # 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 7MV SMILES ACDLabs 12.01 "C(c1ccccc1)NC(=O)c4ccc3c(ccn3Cc2cc(c(cc2)Cl)F)c4" 7MV InChI InChI 1.03 "InChI=1S/C23H18ClFN2O/c24-20-8-6-17(12-21(20)25)15-27-11-10-18-13-19(7-9-22(18)27)23(28)26-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,26,28)" 7MV InChIKey InChI 1.03 BYYJMWFBVAZQMV-UHFFFAOYSA-N 7MV SMILES_CANONICAL CACTVS 3.385 "Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)ccc1Cl" 7MV SMILES CACTVS 3.385 "Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)ccc1Cl" 7MV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC(=O)c2ccc3c(c2)ccn3Cc4ccc(c(c4)F)Cl" 7MV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC(=O)c2ccc3c(c2)ccn3Cc4ccc(c(c4)F)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 7MV "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide" 7MV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(4-chloranyl-3-fluoranyl-phenyl)methyl]-~{N}-(phenylmethyl)indole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MV "Create component" 2016-11-16 RCSB 7MV "Initial release" 2017-02-08 RCSB #