data_047 # _chem_comp.id 047 _chem_comp.name "1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 332.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 047 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 047 N1 N1 N 0 1 N N N -10.707 8.167 -27.379 8.010 -5.200 -0.614 N1 047 1 047 C2 C2 C 0 1 Y N N -11.476 7.384 -28.186 8.937 -4.329 -1.141 C2 047 2 047 C3 C3 C 0 1 Y N N -12.782 7.860 -28.179 8.237 -3.408 -1.924 C3 047 3 047 C4 C4 C 0 1 N N N -12.710 9.038 -27.252 6.878 -3.769 -1.836 C4 047 4 047 C5 C5 C 0 1 N N N -11.434 9.126 -26.839 6.752 -4.863 -1.035 C5 047 5 047 C7 C7 C 0 1 N N N -13.865 9.937 -26.889 5.739 -3.065 -2.515 C7 047 6 047 N10 N10 N 0 1 N N N -14.906 9.206 -26.119 5.468 -3.618 -3.849 N10 047 7 047 C12 C12 C 0 1 N N N -14.530 8.884 -24.722 4.423 -2.919 -4.517 C12 047 8 047 C15 C15 C 0 1 N N N -15.328 7.675 -24.153 4.194 -3.530 -5.899 C15 047 9 047 C17 C17 C 0 1 N N N -16.845 8.020 -24.009 5.466 -3.432 -6.752 C17 047 10 047 C20 C20 C 0 1 N N N -17.653 6.826 -23.440 5.246 -3.988 -8.157 C20 047 11 047 C23 C23 C 0 1 N N N -17.395 5.539 -24.276 4.063 -3.318 -8.849 C23 047 12 047 C26 C26 C 0 1 N N N -15.876 5.201 -24.363 2.795 -3.410 -8.007 C26 047 13 047 C29 C29 C 0 1 N N N -15.106 6.387 -25.000 3.010 -2.852 -6.602 C29 047 14 047 C32 C32 C 0 1 Y N N -13.804 7.265 -28.916 8.957 -2.394 -2.585 C32 047 15 047 C34 C34 C 0 1 Y N N -13.457 6.142 -29.672 10.348 -2.339 -2.440 C34 047 16 047 C36 C36 C 0 1 Y N N -12.149 5.646 -29.684 11.020 -3.271 -1.653 C36 047 17 047 C38 C38 C 0 1 Y N N -11.131 6.260 -28.947 10.327 -4.286 -0.987 C38 047 18 047 C40 C40 C 0 1 Y N N -9.367 8.013 -27.141 8.291 -6.279 0.229 C40 047 19 047 C41 C41 C 0 1 Y N N -8.517 9.122 -27.216 7.344 -6.681 1.161 C41 047 20 047 C43 C43 C 0 1 Y N N -7.143 8.983 -26.970 7.624 -7.757 2.003 C43 047 21 047 C45 C45 C 0 1 Y N N -6.597 7.737 -26.637 8.847 -8.420 1.904 C45 047 22 047 C46 C46 C 0 1 Y N N -7.444 6.624 -26.557 9.791 -8.007 0.964 C46 047 23 047 C48 C48 C 0 1 Y N N -8.815 6.768 -26.802 9.511 -6.930 0.122 C48 047 24 047 C50 C50 C 0 1 N N N -5.089 7.615 -26.381 9.145 -9.572 2.803 C50 047 25 047 H5 H5 H 0 1 N N N -11.057 9.877 -26.160 5.885 -5.433 -0.726 H5 047 26 047 H71 1H7 H 0 1 N N N -13.488 10.767 -26.274 4.822 -3.152 -1.922 H71 047 27 047 H72 2H7 H 0 1 N N N -14.320 10.307 -27.819 5.951 -1.997 -2.633 H72 047 28 047 HN10 HN10 H 0 0 N N N -15.724 9.780 -26.090 5.229 -4.614 -3.732 HN10 047 29 047 H121 1H12 H 0 0 N N N -13.458 8.637 -24.698 3.509 -3.005 -3.944 H121 047 30 047 H122 2H12 H 0 0 N N N -14.762 9.762 -24.101 4.703 -1.881 -4.634 H122 047 31 047 H15 H15 H 0 1 N N N -14.939 7.465 -23.146 3.952 -4.591 -5.755 H15 047 32 047 H171 1H17 H 0 0 N N N -16.949 8.875 -23.325 6.282 -3.981 -6.268 H171 047 33 047 H172 2H17 H 0 0 N N N -17.240 8.258 -25.008 5.785 -2.384 -6.823 H172 047 34 047 H201 1H20 H 0 0 N N N -17.344 6.647 -22.400 5.070 -5.070 -8.098 H201 047 35 047 H202 2H20 H 0 0 N N N -18.725 7.069 -23.486 6.152 -3.846 -8.756 H202 047 36 047 H231 1H23 H 0 0 N N N -17.917 4.697 -23.798 4.300 -2.264 -9.039 H231 047 37 047 H232 2H23 H 0 0 N N N -17.767 5.712 -25.297 3.893 -3.787 -9.825 H232 047 38 047 H261 1H26 H 0 0 N N N -15.486 5.015 -23.351 1.985 -2.861 -8.500 H261 047 39 047 H262 2H26 H 0 0 N N N -15.740 4.305 -24.986 2.477 -4.457 -7.938 H262 047 40 047 H291 1H29 H 0 0 N N N -15.475 6.555 -26.023 3.186 -1.770 -6.665 H291 047 41 047 H292 2H29 H 0 0 N N N -14.032 6.150 -25.028 2.097 -2.992 -6.011 H292 047 42 047 H32 H32 H 0 1 N N N -14.812 7.652 -28.904 8.447 -1.659 -3.202 H32 047 43 047 H34 H34 H 0 1 N N N -14.215 5.646 -30.260 10.909 -1.558 -2.948 H34 047 44 047 H36 H36 H 0 1 N N N -11.921 4.771 -30.274 12.101 -3.209 -1.554 H36 047 45 047 H38 H38 H 0 1 N N N -10.119 5.882 -28.964 10.859 -5.008 -0.375 H38 047 46 047 H41 H41 H 0 1 N N N -8.922 10.092 -27.465 6.386 -6.174 1.247 H41 047 47 047 H43 H43 H 0 1 N N N -6.499 9.847 -27.038 6.883 -8.072 2.732 H43 047 48 047 H46 H46 H 0 1 N N N -7.039 5.655 -26.306 10.746 -8.518 0.879 H46 047 49 047 H48 H48 H 0 1 N N N -9.460 5.905 -26.729 10.255 -6.619 -0.607 H48 047 50 047 H501 1H50 H 0 0 N N N -4.555 7.586 -27.342 10.220 -9.623 3.016 H501 047 51 047 H502 2H50 H 0 0 N N N -4.745 8.481 -25.797 8.606 -9.484 3.756 H502 047 52 047 H503 3H50 H 0 0 N N N -4.886 6.690 -25.821 8.835 -10.523 2.350 H503 047 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 047 N1 C2 SING N N 1 047 N1 C40 SING N N 2 047 N1 C5 SING N N 3 047 C2 C38 DOUB Y N 4 047 C2 C3 SING Y N 5 047 C3 C32 DOUB Y N 6 047 C3 C4 SING N N 7 047 C4 C7 SING N N 8 047 C4 C5 DOUB N N 9 047 C5 H5 SING N N 10 047 C7 N10 SING N N 11 047 C7 H71 SING N N 12 047 C7 H72 SING N N 13 047 N10 C12 SING N N 14 047 N10 HN10 SING N N 15 047 C12 C15 SING N N 16 047 C12 H121 SING N N 17 047 C12 H122 SING N N 18 047 C15 C29 SING N N 19 047 C15 C17 SING N N 20 047 C15 H15 SING N N 21 047 C17 C20 SING N N 22 047 C17 H171 SING N N 23 047 C17 H172 SING N N 24 047 C20 C23 SING N N 25 047 C20 H201 SING N N 26 047 C20 H202 SING N N 27 047 C23 C26 SING N N 28 047 C23 H231 SING N N 29 047 C23 H232 SING N N 30 047 C26 C29 SING N N 31 047 C26 H261 SING N N 32 047 C26 H262 SING N N 33 047 C29 H291 SING N N 34 047 C29 H292 SING N N 35 047 C32 C34 SING Y N 36 047 C32 H32 SING N N 37 047 C34 C36 DOUB Y N 38 047 C34 H34 SING N N 39 047 C36 C38 SING Y N 40 047 C36 H36 SING N N 41 047 C38 H38 SING N N 42 047 C40 C41 DOUB Y N 43 047 C40 C48 SING Y N 44 047 C41 C43 SING Y N 45 047 C41 H41 SING N N 46 047 C43 C45 DOUB Y N 47 047 C43 H43 SING N N 48 047 C45 C46 SING Y N 49 047 C45 C50 SING N N 50 047 C46 C48 DOUB Y N 51 047 C46 H46 SING N N 52 047 C48 H48 SING N N 53 047 C50 H501 SING N N 54 047 C50 H502 SING N N 55 047 C50 H503 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 047 SMILES ACDLabs 10.04 "c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4" 047 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24" 047 SMILES CACTVS 3.341 "Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24" 047 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4" 047 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4" 047 InChI InChI 1.03 "InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3" 047 InChIKey InChI 1.03 MMIJMYOYKAKQPN-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 047 "SYSTEMATIC NAME" ACDLabs 10.04 "1-cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine" 047 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(cyclohexylmethyl)-1-[1-(4-methylphenyl)indol-3-yl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 047 "Create component" 2007-04-19 RCSB 047 "Modify descriptor" 2011-06-04 RCSB #