data_67C # _chem_comp.id 67C _chem_comp.name "3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-10 _chem_comp.pdbx_modified_date 2016-06-03 _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 335.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 67C _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 5I1Q _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 67C C1 C1 C 0 1 N N N -4.391 13.715 8.187 5.965 1.969 1.461 C1 67C 1 67C N1 N1 N 0 1 N N N -10.289 18.852 5.467 -2.704 0.282 -0.542 N1 67C 2 67C O1 O1 O 0 1 N N N -12.046 20.352 5.533 -4.494 -0.746 0.274 O1 67C 3 67C C2 C2 C 0 1 N N N -4.924 16.060 8.147 3.922 1.337 0.294 C2 67C 4 67C N2 N2 N 0 1 Y N N -10.166 22.499 6.416 -2.828 -3.060 1.107 N2 67C 5 67C C3 C3 C 0 1 Y N N -5.130 17.396 7.453 3.065 0.328 -0.364 C3 67C 6 67C C4 C4 C 0 1 Y N N -6.430 17.811 7.125 1.698 0.289 -0.095 C4 67C 7 67C C5 C5 C 0 1 Y N N -6.647 19.087 6.519 0.898 -0.664 -0.719 C5 67C 8 67C C6 C6 C 0 1 Y N N -5.541 19.904 6.343 1.468 -1.574 -1.609 C6 67C 9 67C C7 C7 C 0 1 Y N N -4.270 19.504 6.734 2.824 -1.532 -1.872 C7 67C 10 67C C8 C8 C 0 1 Y N N -4.023 18.225 7.258 3.622 -0.586 -1.261 C8 67C 11 67C C9 C9 C 0 1 N N N -8.043 19.480 6.249 -0.556 -0.712 -0.438 C9 67C 12 67C C10 C10 C 0 1 N N N -8.998 18.550 5.717 -1.366 0.319 -0.796 C10 67C 13 67C C15 C11 C 0 1 N N N -10.870 20.160 5.640 -3.291 -0.762 0.070 C15 67C 14 67C C11 C12 C 0 1 N N N -11.158 17.764 4.914 -3.532 1.422 -0.944 C11 67C 15 67C C12 C13 C 0 1 N N N -11.455 16.808 6.140 -3.588 2.439 0.197 C12 67C 16 67C C13 C14 C 0 1 N N N -12.325 15.693 5.635 -4.440 3.612 -0.216 C13 67C 17 67C C14 C15 C 0 1 N N N -11.935 14.424 5.627 -5.457 3.976 0.524 C14 67C 18 67C C16 C16 C 0 1 Y N N -9.883 21.141 6.122 -2.529 -1.874 0.477 C16 67C 19 67C C19 C17 C 0 1 Y N N -8.985 22.928 6.827 -1.683 -3.781 1.255 C19 67C 20 67C C18 C18 C 0 1 Y N N -7.867 22.082 6.907 -0.647 -3.089 0.737 C18 67C 21 67C C17 C19 C 0 1 Y N N -8.537 20.875 6.406 -1.151 -1.874 0.234 C17 67C 22 67C O O2 O 0 1 N N N -5.459 15.975 9.315 3.512 2.470 0.455 O 67C 23 67C N N3 N 0 1 N N N -4.421 15.059 7.550 5.157 1.001 0.715 N 67C 24 67C C C20 C 0 1 N N N -3.997 15.075 6.129 5.691 -0.332 0.428 C 67C 25 67C H1 H1 H 0 1 N N N -4.719 13.797 9.234 5.405 2.897 1.577 H1 67C 26 67C H2 H2 H 0 1 N N N -5.066 13.037 7.644 6.202 1.563 2.445 H2 67C 27 67C H3 H3 H 0 1 N N N -3.366 13.317 8.154 6.888 2.168 0.917 H3 67C 28 67C H4 H4 H 0 1 N N N -11.028 22.999 6.334 -3.711 -3.338 1.398 H4 67C 29 67C H5 H5 H 0 1 N N N -7.270 17.164 7.331 1.261 0.996 0.595 H5 67C 30 67C H6 H6 H 0 1 N N N -5.671 20.876 5.890 0.849 -2.314 -2.093 H6 67C 31 67C H7 H7 H 0 1 N N N -3.448 20.197 6.632 3.260 -2.240 -2.561 H7 67C 32 67C H8 H8 H 0 1 N N N -3.023 17.897 7.499 4.681 -0.558 -1.471 H8 67C 33 67C H9 H9 H 0 1 N N N -8.662 17.546 5.504 -0.943 1.181 -1.291 H9 67C 34 67C H10 H10 H 0 1 N N N -12.094 18.183 4.516 -3.100 1.891 -1.828 H10 67C 35 67C H11 H11 H 0 1 N N N -10.632 17.218 4.117 -4.540 1.076 -1.173 H11 67C 36 67C H12 H12 H 0 1 N N N -10.513 16.401 6.537 -4.020 1.970 1.081 H12 67C 37 67C H13 H13 H 0 1 N N N -11.977 17.364 6.933 -2.580 2.785 0.426 H13 67C 38 67C H14 H14 H 0 1 N N N -13.310 15.934 5.263 -4.211 4.152 -1.123 H14 67C 39 67C H15 H15 H 0 1 N N N -12.598 13.658 5.253 -6.067 4.816 0.228 H15 67C 40 67C H16 H16 H 0 1 N N N -10.955 14.158 5.994 -5.686 3.436 1.431 H16 67C 41 67C H17 H17 H 0 1 N N N -8.876 23.964 7.111 -1.614 -4.755 1.716 H17 67C 42 67C H18 H18 H 0 1 N N N -6.852 22.260 7.230 0.384 -3.410 0.711 H18 67C 43 67C H19 H19 H 0 1 N N N -3.596 14.088 5.854 6.153 -0.333 -0.559 H19 67C 44 67C H20 H20 H 0 1 N N N -4.862 15.310 5.491 6.437 -0.594 1.178 H20 67C 45 67C H21 H21 H 0 1 N N N -3.219 15.839 5.987 4.881 -1.061 0.451 H21 67C 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 67C C11 N1 SING N N 1 67C C11 C12 SING N N 2 67C N1 C15 SING N N 3 67C N1 C10 SING N N 4 67C O1 C15 DOUB N N 5 67C C14 C13 DOUB N N 6 67C C13 C12 SING N N 7 67C C15 C16 SING N N 8 67C C10 C9 DOUB N N 9 67C C16 C17 DOUB Y N 10 67C C16 N2 SING Y N 11 67C C N SING N N 12 67C C9 C17 SING N N 13 67C C9 C5 SING N N 14 67C C6 C5 DOUB Y N 15 67C C6 C7 SING Y N 16 67C C17 C18 SING Y N 17 67C N2 C19 SING Y N 18 67C C5 C4 SING Y N 19 67C C7 C8 DOUB Y N 20 67C C19 C18 DOUB Y N 21 67C C4 C3 DOUB Y N 22 67C C8 C3 SING Y N 23 67C C3 C2 SING N N 24 67C N C2 SING N N 25 67C N C1 SING N N 26 67C C2 O DOUB N N 27 67C C1 H1 SING N N 28 67C C1 H2 SING N N 29 67C C1 H3 SING N N 30 67C N2 H4 SING N N 31 67C C4 H5 SING N N 32 67C C6 H6 SING N N 33 67C C7 H7 SING N N 34 67C C8 H8 SING N N 35 67C C10 H9 SING N N 36 67C C11 H10 SING N N 37 67C C11 H11 SING N N 38 67C C12 H12 SING N N 39 67C C12 H13 SING N N 40 67C C13 H14 SING N N 41 67C C14 H15 SING N N 42 67C C14 H16 SING N N 43 67C C19 H17 SING N N 44 67C C18 H18 SING N N 45 67C C H19 SING N N 46 67C C H20 SING N N 47 67C C H21 SING N N 48 # 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 67C SMILES ACDLabs 12.01 "CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)C(N(C=3)CC[C@H]=C)=O)C" 67C InChI InChI 1.03 "InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4,6-10,12-13,21H,1,5,11H2,2-3H3" 67C InChIKey InChI 1.03 VNCNIMOILJQAGJ-UHFFFAOYSA-N 67C SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23" 67C SMILES CACTVS 3.385 "CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23" 67C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH]3)CCC=C" 67C SMILES "OpenEye OEToolkits" 2.0.4 "CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH]3)CCC=C" # 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 67C "SYSTEMATIC NAME" ACDLabs 12.01 "3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide" 67C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-(6-but-3-enyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)-~{N},~{N}-dimethyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 67C "Create component" 2016-02-10 RCSB 67C "Initial release" 2016-06-08 RCSB #