data_C6K # _chem_comp.id C6K _chem_comp.name "1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-15 _chem_comp.pdbx_modified_date 2018-11-16 _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 410.936 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6K _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 6EZG _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 C6K C10 C1 C 0 1 N N N 6.751 -3.704 -5.610 3.207 0.603 2.017 C10 C6K 1 C6K N12 N1 N 0 1 N N N 4.492 -4.562 -6.488 4.003 0.790 -0.292 N12 C6K 2 C6K C13 C2 C 0 1 N N N 4.080 -5.618 -6.929 4.732 0.152 -1.396 C13 C6K 3 C6K C15 C3 C 0 1 Y N N 1.768 -5.020 -7.839 6.444 -1.357 -0.368 C15 C6K 4 C6K C17 C4 C 0 1 Y N N -0.293 -5.748 -6.813 8.734 -0.689 -0.162 C17 C6K 5 C6K C20 C5 C 0 1 N N N 3.931 -4.257 -5.224 2.706 1.307 -0.748 C20 C6K 6 C6K C21 C6 C 0 1 N N N 4.905 -3.790 -4.136 2.040 2.090 0.387 C21 C6K 7 C6K C22 C7 C 0 1 Y N N 8.610 2.193 -2.697 -3.284 1.028 0.221 C22 C6K 8 C6K C28 C8 C 0 1 Y N N 11.025 2.797 -6.185 -6.132 -1.889 -0.869 C28 C6K 9 C6K C01 C9 C 0 1 N N N 9.979 0.029 -6.842 -3.300 -3.374 1.028 C01 C6K 10 C6K O02 O1 O 0 1 N N N 8.876 0.377 -5.956 -3.197 -2.620 -0.181 O02 C6K 11 C6K C03 C10 C 0 1 Y N N 9.121 1.321 -4.933 -3.655 -1.345 -0.153 C03 C6K 12 C6K C04 C11 C 0 1 Y N N 8.385 1.245 -3.726 -2.798 -0.292 0.196 C04 C6K 13 C6K C05 C12 C 0 1 N N N 7.385 0.155 -3.518 -1.399 -0.565 0.533 C05 C6K 14 C6K O06 O2 O 0 1 N N N 6.411 0.339 -2.786 -0.981 -1.704 0.511 O06 C6K 15 C6K C07 C13 C 0 1 N N N 7.608 -1.198 -4.182 -0.480 0.569 0.909 C07 C6K 16 C6K C08 C14 C 0 1 N N N 6.786 -2.312 -3.595 0.914 0.015 1.212 C08 C6K 17 C6K C09 C15 C 0 1 N N N 5.924 -2.948 -4.726 1.848 1.166 1.593 C09 C6K 18 C6K C11 C16 C 0 1 N N N 5.941 -4.367 -6.716 3.839 -0.136 0.835 C11 C6K 19 C6K C14 C17 C 0 1 Y N N 2.486 -5.669 -6.891 6.144 -0.145 -0.961 C14 C6K 20 C6K C16 C18 C 0 1 Y N N 0.373 -5.048 -7.813 7.739 -1.629 0.031 C16 C6K 21 C6K C18 C19 C 0 1 Y N N 0.438 -6.429 -5.842 8.434 0.523 -0.755 C18 C6K 22 C6K C19 C20 C 0 1 Y N N 1.792 -6.398 -5.867 7.139 0.795 -1.155 C19 C6K 23 C6K C23 C21 C 0 1 Y N N 9.585 3.247 -2.875 -4.583 1.295 -0.085 C23 C6K 24 C6K CL CL1 CL 0 0 N N N 9.871 4.418 -1.644 -5.161 2.932 -0.041 CL C6K 25 C6K C25 C22 C 0 1 Y N N 10.351 3.336 -4.136 -5.455 0.261 -0.436 C25 C6K 26 C6K N26 N2 N 0 1 Y N N 11.309 4.228 -4.544 -6.783 0.231 -0.786 N26 C6K 27 C6K C27 C23 C 0 1 Y N N 11.721 3.899 -5.786 -7.171 -1.057 -1.041 C27 C6K 28 C6K C29 C24 C 0 1 Y N N 10.142 2.428 -5.120 -4.987 -1.065 -0.473 C29 C6K 29 C6K H1 H1 H 0 1 N N N 7.270 -4.484 -5.033 3.859 1.420 2.325 H1 C6K 30 C6K H2 H2 H 0 1 N N N 7.492 -3.031 -6.066 3.072 -0.088 2.849 H2 C6K 31 C6K H4 H4 H 0 1 N N N 4.481 -6.443 -6.322 4.234 -0.778 -1.671 H4 C6K 32 C6K H5 H5 H 0 1 N N N 4.419 -5.730 -7.969 4.750 0.822 -2.256 H5 C6K 33 C6K H6 H6 H 0 1 N N N 2.279 -4.477 -8.620 5.666 -2.090 -0.213 H6 C6K 34 C6K H7 H7 H 0 1 N N N -1.373 -5.764 -6.789 9.746 -0.901 0.150 H7 C6K 35 C6K H8 H8 H 0 1 N N N 3.188 -3.459 -5.372 2.857 1.966 -1.603 H8 C6K 36 C6K H9 H9 H 0 1 N N N 3.427 -5.163 -4.855 2.065 0.475 -1.039 H9 C6K 37 C6K H10 H10 H 0 1 N N N 4.355 -3.220 -3.373 2.674 2.930 0.670 H10 C6K 38 C6K H11 H11 H 0 1 N N N 5.379 -4.666 -3.669 1.071 2.461 0.054 H11 C6K 39 C6K H12 H12 H 0 1 N N N 8.051 2.128 -1.775 -2.622 1.837 0.491 H12 C6K 40 C6K H13 H13 H 0 1 N N N 11.122 2.292 -7.135 -6.138 -2.961 -0.999 H13 C6K 41 C6K H14 H14 H 0 1 N N N 9.637 -0.711 -7.580 -4.347 -3.445 1.323 H14 C6K 42 C6K H15 H15 H 0 1 N N N 10.329 0.932 -7.363 -2.899 -4.374 0.869 H15 C6K 43 C6K H16 H16 H 0 1 N N N 10.804 -0.396 -6.251 -2.734 -2.876 1.816 H16 C6K 44 C6K H17 H17 H 0 1 N N N 8.671 -1.462 -4.080 -0.418 1.276 0.081 H17 C6K 45 C6K H18 H18 H 0 1 N N N 7.354 -1.106 -5.248 -0.869 1.076 1.791 H18 C6K 46 C6K H19 H19 H 0 1 N N N 6.128 -1.912 -2.809 0.853 -0.692 2.039 H19 C6K 47 C6K H20 H20 H 0 1 N N N 7.451 -3.075 -3.163 1.304 -0.491 0.329 H20 C6K 48 C6K H21 H21 H 0 1 N N N 5.442 -2.131 -5.282 1.414 1.730 2.418 H21 C6K 49 C6K H22 H22 H 0 1 N N N 6.381 -5.359 -6.895 4.813 -0.526 1.130 H22 C6K 50 C6K H23 H23 H 0 1 N N N 6.051 -3.748 -7.619 3.193 -0.962 0.536 H23 C6K 51 C6K H24 H24 H 0 1 N N N -0.191 -4.525 -8.571 7.974 -2.576 0.495 H24 C6K 52 C6K H25 H25 H 0 1 N N N -0.075 -6.982 -5.069 9.211 1.258 -0.906 H25 C6K 53 C6K H26 H26 H 0 1 N N N 2.354 -6.926 -5.111 6.904 1.742 -1.618 H26 C6K 54 C6K H27 H27 H 0 1 N N N 11.648 5.000 -4.006 -7.361 1.007 -0.843 H27 C6K 55 C6K H28 H28 H 0 1 N N N 12.472 4.418 -6.363 -8.165 -1.359 -1.336 H28 C6K 56 # 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 C6K C15 C16 DOUB Y N 1 C6K C15 C14 SING Y N 2 C6K C16 C17 SING Y N 3 C6K C13 C14 SING N N 4 C6K C13 N12 SING N N 5 C6K C14 C19 DOUB Y N 6 C6K C01 O02 SING N N 7 C6K C17 C18 DOUB Y N 8 C6K C11 N12 SING N N 9 C6K C11 C10 SING N N 10 C6K N12 C20 SING N N 11 C6K C28 C27 DOUB Y N 12 C6K C28 C29 SING Y N 13 C6K O02 C03 SING N N 14 C6K C19 C18 SING Y N 15 C6K C27 N26 SING Y N 16 C6K C10 C09 SING N N 17 C6K C20 C21 SING N N 18 C6K C29 C03 DOUB Y N 19 C6K C29 C25 SING Y N 20 C6K C03 C04 SING Y N 21 C6K C09 C21 SING N N 22 C6K C09 C08 SING N N 23 C6K N26 C25 SING Y N 24 C6K C07 C08 SING N N 25 C6K C07 C05 SING N N 26 C6K C25 C23 DOUB Y N 27 C6K C04 C05 SING N N 28 C6K C04 C22 DOUB Y N 29 C6K C05 O06 DOUB N N 30 C6K C23 C22 SING Y N 31 C6K C23 CL SING N N 32 C6K C10 H1 SING N N 33 C6K C10 H2 SING N N 34 C6K C13 H4 SING N N 35 C6K C13 H5 SING N N 36 C6K C15 H6 SING N N 37 C6K C17 H7 SING N N 38 C6K C20 H8 SING N N 39 C6K C20 H9 SING N N 40 C6K C21 H10 SING N N 41 C6K C21 H11 SING N N 42 C6K C22 H12 SING N N 43 C6K C28 H13 SING N N 44 C6K C01 H14 SING N N 45 C6K C01 H15 SING N N 46 C6K C01 H16 SING N N 47 C6K C07 H17 SING N N 48 C6K C07 H18 SING N N 49 C6K C08 H19 SING N N 50 C6K C08 H20 SING N N 51 C6K C09 H21 SING N N 52 C6K C11 H22 SING N N 53 C6K C11 H23 SING N N 54 C6K C16 H24 SING N N 55 C6K C18 H25 SING N N 56 C6K C19 H26 SING N N 57 C6K N26 H27 SING N N 58 C6K C27 H28 SING N N 59 # 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 C6K InChI InChI 1.03 "InChI=1S/C24H27ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h2-6,9,12,15,17,26H,7-8,10-11,13-14,16H2,1H3" C6K InChIKey InChI 1.03 BXNNACCQTQBSOO-UHFFFAOYSA-N C6K SMILES_CANONICAL CACTVS 3.385 "COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)Cc4ccccc4" C6K SMILES CACTVS 3.385 "COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)Cc4ccccc4" C6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)Cc4ccccc4)Cl" C6K SMILES "OpenEye OEToolkits" 2.0.6 "COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)Cc4ccccc4)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 C6K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C6K "Create component" 2017-11-15 EBI C6K "Initial release" 2018-11-21 RCSB #