data_LDV # _chem_comp.id LDV _chem_comp.name "3-[(4-methylpiperidin-1-yl)methyl]-1H-indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 228.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LDV _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 5QOM _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 LDV N1 N1 N 0 1 N N N -54.279 19.053 85.437 -1.399 0.219 0.465 N1 LDV 1 LDV C4 C1 C 0 1 N N N -54.963 17.728 85.615 -2.546 0.877 1.103 C4 LDV 2 LDV C5 C2 C 0 1 N N N -53.840 19.137 84.006 -1.837 -0.856 -0.435 C5 LDV 3 LDV C6 C3 C 0 1 N N N -55.067 19.172 83.105 -2.700 -0.268 -1.553 C6 LDV 4 LDV C7 C4 C 0 1 N N N -53.158 19.273 86.435 -0.455 -0.287 1.470 C7 LDV 5 LDV C8 C5 C 0 1 Y N N -52.337 20.522 86.251 0.814 -0.731 0.790 C8 LDV 6 LDV C10 C6 C 0 1 Y N N -50.755 22.162 86.549 2.868 -0.725 -0.232 C10 LDV 7 LDV C13 C7 C 0 1 Y N N -49.656 21.212 88.859 3.294 2.018 -0.144 C13 LDV 8 LDV C15 C8 C 0 1 Y N N -49.705 22.876 87.118 4.038 -0.184 -0.755 C15 LDV 9 LDV C1 C9 C 0 1 N N N -55.029 16.745 82.523 -4.766 -0.586 -0.181 C1 LDV 10 LDV C11 C10 C 0 1 Y N N -51.267 20.971 87.103 1.909 0.132 0.339 C11 LDV 11 LDV C12 C11 C 0 1 Y N N -50.682 20.495 88.280 2.138 1.508 0.376 C12 LDV 12 LDV C14 C12 C 0 1 Y N N -49.161 22.376 88.276 4.244 1.177 -0.708 C14 LDV 13 LDV C2 C13 C 0 1 N N N -55.817 17.865 83.192 -3.914 0.434 -0.938 C2 LDV 14 LDV C3 C14 C 0 1 N N N -56.148 17.580 84.655 -3.431 1.517 0.031 C3 LDV 15 LDV C9 C15 C 0 1 Y N N -52.425 21.450 85.259 1.158 -1.993 0.486 C9 LDV 16 LDV N2 N2 N 0 1 Y N N -51.481 22.421 85.427 2.381 -2.008 -0.126 N2 LDV 17 LDV H2 H2 H 0 1 N N N -55.328 17.649 86.650 -3.125 0.139 1.659 H2 LDV 18 LDV H3 H3 H 0 1 N N N -54.240 16.922 85.419 -2.189 1.648 1.786 H3 LDV 19 LDV H4 H4 H 0 1 N N N -53.227 18.258 83.758 -0.964 -1.344 -0.869 H4 LDV 20 LDV H5 H5 H 0 1 N N N -53.248 20.052 83.856 -2.419 -1.586 0.128 H5 LDV 21 LDV H6 H6 H 0 1 N N N -54.749 19.340 82.065 -2.115 0.452 -2.125 H6 LDV 22 LDV H7 H7 H 0 1 N N N -55.728 19.992 83.423 -3.038 -1.068 -2.211 H7 LDV 23 LDV H8 H8 H 0 1 N N N -53.606 19.311 87.439 -0.227 0.504 2.185 H8 LDV 24 LDV H9 H9 H 0 1 N N N -52.477 18.412 86.370 -0.902 -1.132 1.994 H9 LDV 25 LDV H10 H10 H 0 1 N N N -49.226 20.863 89.786 3.470 3.083 -0.115 H10 LDV 26 LDV H11 H11 H 0 1 N N N -49.333 23.785 86.668 4.784 -0.830 -1.196 H11 LDV 27 LDV H12 H12 H 0 1 N N N -55.593 15.804 82.598 -4.170 -1.041 0.611 H12 LDV 28 LDV H13 H13 H 0 1 N N N -54.868 16.992 81.463 -5.630 -0.086 0.257 H13 LDV 29 LDV H14 H14 H 0 1 N N N -54.057 16.631 83.025 -5.105 -1.360 -0.870 H14 LDV 30 LDV H15 H15 H 0 1 N N N -51.029 19.577 88.730 1.403 2.168 0.813 H15 LDV 31 LDV H16 H16 H 0 1 N N N -48.336 22.894 88.742 5.153 1.595 -1.115 H16 LDV 32 LDV H17 H17 H 0 1 N N N -56.766 17.980 82.648 -4.510 0.891 -1.728 H17 LDV 33 LDV H18 H18 H 0 1 N N N -56.936 18.279 84.971 -4.291 1.992 0.504 H18 LDV 34 LDV H19 H19 H 0 1 N N N -56.522 16.548 84.728 -2.857 2.265 -0.516 H19 LDV 35 LDV H20 H20 H 0 1 N N N -53.142 21.422 84.452 0.557 -2.866 0.693 H20 LDV 36 LDV H21 H21 H 0 1 N N N -51.344 23.203 84.819 2.839 -2.805 -0.437 H21 LDV 37 # # 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 LDV C1 C2 SING N N 1 LDV C6 C2 SING N N 2 LDV C6 C5 SING N N 3 LDV C2 C3 SING N N 4 LDV C5 N1 SING N N 5 LDV C3 C4 SING N N 6 LDV C9 N2 SING Y N 7 LDV C9 C8 DOUB Y N 8 LDV N2 C10 SING Y N 9 LDV N1 C4 SING N N 10 LDV N1 C7 SING N N 11 LDV C8 C7 SING N N 12 LDV C8 C11 SING Y N 13 LDV C10 C11 DOUB Y N 14 LDV C10 C15 SING Y N 15 LDV C11 C12 SING Y N 16 LDV C15 C14 DOUB Y N 17 LDV C14 C13 SING Y N 18 LDV C12 C13 DOUB Y N 19 LDV C4 H2 SING N N 20 LDV C4 H3 SING N N 21 LDV C5 H4 SING N N 22 LDV C5 H5 SING N N 23 LDV C6 H6 SING N N 24 LDV C6 H7 SING N N 25 LDV C7 H8 SING N N 26 LDV C7 H9 SING N N 27 LDV C13 H10 SING N N 28 LDV C15 H11 SING N N 29 LDV C1 H12 SING N N 30 LDV C1 H13 SING N N 31 LDV C1 H14 SING N N 32 LDV C12 H15 SING N N 33 LDV C14 H16 SING N N 34 LDV C2 H17 SING N N 35 LDV C3 H18 SING N N 36 LDV C3 H19 SING N N 37 LDV C9 H20 SING N N 38 LDV N2 H21 SING N N 39 # # 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 LDV SMILES ACDLabs 12.01 "N1(CCC(CC1)C)Cc3c2c(cccc2)nc3" LDV InChI InChI 1.03 "InChI=1S/C15H20N2/c1-12-6-8-17(9-7-12)11-13-10-16-15-5-3-2-4-14(13)15/h2-5,10,12,16H,6-9,11H2,1H3" LDV InChIKey InChI 1.03 DGCGMYNLCDVYMB-UHFFFAOYSA-N LDV SMILES_CANONICAL CACTVS 3.385 "CC1CCN(CC1)Cc2c[nH]c3ccccc23" LDV SMILES CACTVS 3.385 "CC1CCN(CC1)Cc2c[nH]c3ccccc23" LDV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1CCN(CC1)Cc2c[nH]c3c2cccc3" LDV SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCN(CC1)Cc2c[nH]c3c2cccc3" # # 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 LDV "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-methylpiperidin-1-yl)methyl]-1H-indole" LDV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-methylpiperidin-1-yl)methyl]-1~{H}-indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LDV "Create component" 2019-02-22 RCSB LDV "Initial release" 2019-05-08 RCSB ##