data_IID # _chem_comp.id IID _chem_comp.name "N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN- 4-YL)-AMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-27 _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 405.533 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IID _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BQ7 _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 IID C1 C1 C 0 1 Y N N 2.928 10.171 25.681 4.516 -3.404 0.207 C1 IID 1 IID C2 C2 C 0 1 Y N N 4.129 9.314 25.606 3.898 -2.283 0.715 C2 IID 2 IID C3 C3 C 0 1 Y N N 4.519 8.698 24.316 2.580 -2.002 0.369 C3 IID 3 IID C4 C4 C 0 1 Y N N 3.689 8.915 23.096 1.889 -2.878 -0.492 C4 IID 4 IID C5 C5 C 0 1 Y N N 2.509 9.794 23.182 2.539 -4.011 -0.996 C5 IID 5 IID C6 C6 C 0 1 Y N N 2.128 10.427 24.464 3.834 -4.262 -0.646 C6 IID 6 IID N7 N7 N 0 1 Y N N 5.563 7.860 23.942 1.712 -0.991 0.709 N7 IID 7 IID C8 C8 C 0 1 Y N N 5.400 7.543 22.636 0.504 -1.210 0.077 C8 IID 8 IID C9 C9 C 0 1 Y N N 4.269 8.157 22.062 0.586 -2.350 -0.659 C9 IID 9 IID C11 C11 C 0 1 N N N 6.219 6.662 21.946 -0.683 -0.348 0.183 C11 IID 10 IID N12 N12 N 0 1 N N N 5.620 5.896 21.015 -1.813 -0.672 -0.475 N12 IID 11 IID C13 C13 C 0 1 N N N 6.529 4.874 20.551 -3.028 0.122 -0.280 C13 IID 12 IID C14 C14 C 0 1 N N N 7.148 5.274 19.212 -3.930 -0.008 -1.511 C14 IID 13 IID C17 C17 C 0 1 N N N 6.630 7.337 24.848 2.021 0.136 1.592 C17 IID 14 IID C18 C18 C 0 1 Y N N 7.991 8.054 24.915 2.695 1.226 0.799 C18 IID 15 IID C21 C21 C 0 1 Y N N 8.423 9.145 23.995 1.933 2.183 0.156 C21 IID 16 IID C22 C22 C 0 1 Y N N 9.746 9.750 24.169 2.548 3.185 -0.573 C22 IID 17 IID C23 C23 C 0 1 Y N N 10.636 9.285 25.237 3.926 3.231 -0.659 C23 IID 18 IID C24 C24 C 0 1 Y N N 10.227 8.226 26.160 4.693 2.271 -0.015 C24 IID 19 IID C25 C25 C 0 1 Y N N 8.904 7.604 25.983 4.073 1.264 0.710 C25 IID 20 IID C26 C26 C 0 1 N N N 8.174 4.259 18.701 -5.245 0.730 -1.252 C26 IID 21 IID O1 O1 O 0 1 N N N 11.141 7.952 27.175 6.049 2.314 -0.098 O1 IID 22 IID O45 O45 O 0 1 N N N 7.422 6.595 22.200 -0.644 0.658 0.866 O45 IID 23 IID C7 C7 C 0 1 N N N 11.100 6.761 27.985 6.377 3.446 -0.906 C7 IID 24 IID C10 C10 C 0 1 N N N 5.855 3.520 20.343 -3.786 -0.394 0.948 C10 IID 25 IID C12 C12 C 0 1 N N N 6.832 2.441 19.849 -5.108 0.365 1.078 C12 IID 26 IID N1 N1 N 0 1 N N N 7.559 2.900 18.612 -5.936 0.125 -0.109 N1 IID 27 IID C16 C16 C 0 1 N N N 8.508 1.825 18.203 -7.179 0.886 0.083 C16 IID 28 IID C19 C19 C 0 1 N N N 9.527 2.225 17.147 -8.089 0.690 -1.131 C19 IID 29 IID C20 C20 C 0 1 N N N 7.715 0.622 17.731 -7.892 0.387 1.342 C20 IID 30 IID H1 H1 H 0 1 N N N 2.635 10.610 26.623 5.540 -3.617 0.474 H1 IID 31 IID H2 H2 H 0 1 N N N 4.722 9.137 26.491 4.437 -1.622 1.378 H2 IID 32 IID H5 H5 H 0 1 N N N 1.915 9.978 22.299 2.017 -4.685 -1.659 H5 IID 33 IID H6 H6 H 0 1 N N N 1.266 11.076 24.511 4.334 -5.137 -1.036 H6 IID 34 IID H9 H9 H 0 1 N N N 3.921 8.065 21.044 -0.202 -2.776 -1.262 H9 IID 35 IID H12 H12 H 0 1 N N N 4.682 6.017 20.692 -1.822 -1.431 -1.079 H12 IID 36 IID H13 H13 H 0 1 N N N 7.289 4.780 21.340 -2.761 1.168 -0.132 H13 IID 37 IID H141 1H14 H 0 0 N N N 7.673 6.229 19.362 -3.431 0.429 -2.376 H141 IID 38 IID H142 2H14 H 0 0 N N N 6.341 5.354 18.468 -4.135 -1.062 -1.702 H142 IID 39 IID H171 1H17 H 0 0 N N N 6.873 6.350 24.427 2.686 -0.198 2.389 H171 IID 40 IID H172 2H17 H 0 0 N N N 6.214 7.373 25.866 1.098 0.520 2.027 H172 IID 41 IID H21 H21 H 0 1 N N N 7.767 9.486 23.208 0.856 2.149 0.222 H21 IID 42 IID H22 H22 H 0 1 N N N 10.067 10.542 23.508 1.951 3.932 -1.074 H22 IID 43 IID H23 H23 H 0 1 N N N 11.613 9.733 25.345 4.406 4.014 -1.227 H23 IID 44 IID H25 H25 H 0 1 N N N 8.598 6.807 26.644 4.668 0.515 1.213 H25 IID 45 IID H261 1H26 H 0 0 N N N 9.022 4.223 19.401 -5.036 1.778 -1.037 H261 IID 46 IID H262 2H26 H 0 0 N N N 8.520 4.566 17.703 -5.879 0.662 -2.136 H262 IID 47 IID H7C1 1H7C H 0 0 N N N 10.192 6.771 28.605 5.989 4.351 -0.438 H7C1 IID 48 IID H7C2 2H7C H 0 0 N N N 11.987 6.729 28.634 7.460 3.522 -1.002 H7C2 IID 49 IID H7C3 3H7C H 0 0 N N N 11.090 5.874 27.334 5.932 3.328 -1.894 H7C3 IID 50 IID H101 1H10 H 0 0 N N N 5.080 3.647 19.573 -3.987 -1.459 0.831 H101 IID 51 IID H102 2H10 H 0 0 N N N 5.431 3.192 21.304 -3.184 -0.232 1.842 H102 IID 52 IID H121 1H12 H 0 0 N N N 6.260 1.533 19.605 -4.906 1.432 1.171 H121 IID 53 IID H122 2H12 H 0 0 N N N 7.567 2.234 20.641 -5.638 0.019 1.966 H122 IID 54 IID H16 H16 H 0 1 N N N 9.106 1.592 19.096 -6.943 1.944 0.195 H16 IID 55 IID H191 1H19 H 0 0 N N N 10.310 1.455 17.083 -8.324 -0.368 -1.242 H191 IID 56 IID H192 2H19 H 0 0 N N N 9.982 3.188 17.423 -9.011 1.255 -0.988 H192 IID 57 IID H193 3H19 H 0 0 N N N 9.027 2.322 16.172 -7.580 1.046 -2.027 H193 IID 58 IID H201 1H20 H 0 0 N N N 6.758 0.579 18.271 -8.017 -0.694 1.284 H201 IID 59 IID H202 2H20 H 0 0 N N N 8.289 -0.296 17.928 -7.298 0.638 2.220 H202 IID 60 IID H203 3H20 H 0 0 N N N 7.523 0.709 16.651 -8.870 0.862 1.417 H203 IID 61 # # 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 IID C1 C2 DOUB Y N 1 IID C1 C6 SING Y N 2 IID C1 H1 SING N N 3 IID C2 C3 SING Y N 4 IID C2 H2 SING N N 5 IID C3 C4 DOUB Y N 6 IID C3 N7 SING Y N 7 IID C4 C5 SING Y N 8 IID C4 C9 SING Y N 9 IID C5 C6 DOUB Y N 10 IID C5 H5 SING N N 11 IID C6 H6 SING N N 12 IID N7 C8 SING Y N 13 IID N7 C17 SING N N 14 IID C8 C9 DOUB Y N 15 IID C8 C11 SING N N 16 IID C9 H9 SING N N 17 IID C11 N12 SING N N 18 IID C11 O45 DOUB N N 19 IID N12 C13 SING N N 20 IID N12 H12 SING N N 21 IID C13 C14 SING N N 22 IID C13 C10 SING N N 23 IID C13 H13 SING N N 24 IID C14 C26 SING N N 25 IID C14 H141 SING N N 26 IID C14 H142 SING N N 27 IID C17 C18 SING N N 28 IID C17 H171 SING N N 29 IID C17 H172 SING N N 30 IID C18 C21 DOUB Y N 31 IID C18 C25 SING Y N 32 IID C21 C22 SING Y N 33 IID C21 H21 SING N N 34 IID C22 C23 DOUB Y N 35 IID C22 H22 SING N N 36 IID C23 C24 SING Y N 37 IID C23 H23 SING N N 38 IID C24 C25 DOUB Y N 39 IID C24 O1 SING N N 40 IID C25 H25 SING N N 41 IID C26 N1 SING N N 42 IID C26 H261 SING N N 43 IID C26 H262 SING N N 44 IID O1 C7 SING N N 45 IID C7 H7C1 SING N N 46 IID C7 H7C2 SING N N 47 IID C7 H7C3 SING N N 48 IID C10 C12 SING N N 49 IID C10 H101 SING N N 50 IID C10 H102 SING N N 51 IID C12 N1 SING N N 52 IID C12 H121 SING N N 53 IID C12 H122 SING N N 54 IID N1 C16 SING N N 55 IID C16 C19 SING N N 56 IID C16 C20 SING N N 57 IID C16 H16 SING N N 58 IID C19 H191 SING N N 59 IID C19 H192 SING N N 60 IID C19 H193 SING N N 61 IID C20 H201 SING N N 62 IID C20 H202 SING N N 63 IID C20 H203 SING N N 64 # # 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 IID SMILES ACDLabs 10.04 "O=C(NC1CCN(C(C)C)CC1)c3cc2ccccc2n3Cc4cccc(OC)c4" IID SMILES_CANONICAL CACTVS 3.341 "COc1cccc(Cn2c(cc3ccccc23)C(=O)NC4CCN(CC4)C(C)C)c1" IID SMILES CACTVS 3.341 "COc1cccc(Cn2c(cc3ccccc23)C(=O)NC4CCN(CC4)C(C)C)c1" IID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cccc(c4)OC" IID SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cccc(c4)OC" IID InChI InChI 1.03 "InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)" IID InChIKey InChI 1.03 GIPCBGDQVGKMPO-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 IID "SYSTEMATIC NAME" ACDLabs 10.04 "1-(3-methoxybenzyl)-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide" IID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(3-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-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 IID "Create component" 2005-04-27 EBI IID "Modify descriptor" 2011-06-04 RCSB IID "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IID _pdbx_chem_comp_synonyms.name "1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN- 4-YL)-AMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##