data_67B # _chem_comp.id 67B _chem_comp.name "N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 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 295.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 67B _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 5I29 _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 67B C4 C1 C 0 1 Y N N 7.959 -7.582 -3.246 2.889 1.675 -1.164 C4 67B 1 67B C2 C2 C 0 1 N N N 7.078 -6.768 -1.021 3.922 -0.268 0.002 C2 67B 2 67B C1 C3 C 0 1 N N N 8.123 -8.785 -0.065 4.979 -1.848 1.527 C1 67B 3 67B C5 C4 C 0 1 Y N N 7.689 -8.156 -4.476 1.780 2.360 -1.621 C5 67B 4 67B C8 C5 C 0 1 Y N N 5.619 -7.675 -2.764 1.457 -0.046 -0.261 C8 67B 5 67B C9 C6 C 0 1 N N N 3.935 -8.542 -4.425 -1.017 0.112 -0.492 C9 67B 6 67B C6 C7 C 0 1 Y N N 6.428 -8.480 -4.860 0.513 1.856 -1.405 C6 67B 7 67B C10 C8 C 0 1 N N N 3.000 -8.915 -3.481 -1.408 -1.056 -1.068 C10 67B 8 67B C11 C9 C 0 1 N N N 0.795 -9.479 -2.669 -3.030 -2.819 -1.505 C11 67B 9 67B O1 O1 O 0 1 N N N -0.022 -9.304 -5.227 -4.669 -1.425 0.068 O1 67B 10 67B C12 C10 C 0 1 N N N 1.164 -9.090 -5.006 -3.563 -0.934 -0.085 C12 67B 11 67B N1 N1 N 0 1 N N N 1.714 -9.174 -3.766 -2.658 -1.557 -0.861 N1 67B 12 67B C13 C11 C 0 1 Y N N 2.114 -8.746 -6.048 -3.243 0.278 0.557 C13 67B 13 67B N2 N2 N 0 1 Y N N 1.878 -8.553 -7.362 -3.929 1.129 1.393 N2 67B 14 67B C16 C12 C 0 1 Y N N 3.069 -8.134 -7.934 -3.118 2.173 1.719 C16 67B 15 67B C15 C13 C 0 1 Y N N 4.074 -8.044 -6.994 -1.922 2.019 1.114 C15 67B 16 67B C14 C14 C 0 1 Y N N 3.448 -8.444 -5.750 -1.969 0.826 0.369 C14 67B 17 67B C7 C15 C 0 1 Y N N 5.360 -8.258 -4.017 0.344 0.650 -0.723 C7 67B 18 67B C3 C16 C 0 1 Y N N 6.897 -7.402 -2.359 2.734 0.467 -0.481 C3 67B 19 67B O O2 O 0 1 N N N 6.600 -5.577 -0.873 4.973 -0.189 -0.602 O 67B 20 67B N N3 N 0 1 N N N 7.684 -7.370 -0.015 3.839 -1.026 1.113 N 67B 21 67B C C17 C 0 1 N N N 7.769 -6.724 1.269 2.608 -1.029 1.908 C 67B 22 67B H1 H1 H 0 1 N N N 8.962 -7.282 -2.981 3.878 2.072 -1.340 H1 67B 23 67B H2 H2 H 0 1 N N N 8.600 -9.055 0.889 5.622 -1.269 2.190 H2 67B 24 67B H3 H3 H 0 1 N N N 7.251 -9.433 -0.236 4.619 -2.733 2.052 H3 67B 25 67B H4 H4 H 0 1 N N N 8.844 -8.916 -0.886 5.546 -2.152 0.647 H4 67B 26 67B H5 H5 H 0 1 N N N 8.508 -8.352 -5.152 1.905 3.294 -2.148 H5 67B 27 67B H6 H6 H 0 1 N N N 4.794 -7.438 -2.109 1.331 -0.980 0.267 H6 67B 28 67B H7 H7 H 0 1 N N N 6.260 -8.915 -5.834 -0.350 2.397 -1.763 H7 67B 29 67B H8 H8 H 0 1 N N N 3.321 -9.004 -2.454 -0.718 -1.594 -1.701 H8 67B 30 67B H9 H9 H 0 1 N N N 1.354 -9.520 -1.722 -4.054 -3.076 -1.236 H9 67B 31 67B H10 H10 H 0 1 N N N 0.026 -8.695 -2.607 -2.954 -2.711 -2.587 H10 67B 32 67B H11 H11 H 0 1 N N N 0.314 -10.451 -2.853 -2.357 -3.609 -1.170 H11 67B 33 67B H12 H12 H 0 1 N N N 1.007 -8.687 -7.835 -4.841 1.005 1.699 H12 67B 34 67B H13 H13 H 0 1 N N N 3.194 -7.907 -8.982 -3.391 2.997 2.362 H13 67B 35 67B H14 H14 H 0 1 N N N 5.099 -7.743 -7.150 -1.080 2.691 1.188 H14 67B 36 67B H15 H15 H 0 1 N N N 8.306 -7.376 1.973 1.957 -1.834 1.567 H15 67B 37 67B H16 H16 H 0 1 N N N 8.311 -5.772 1.165 2.854 -1.182 2.959 H16 67B 38 67B H17 H17 H 0 1 N N N 6.755 -6.529 1.649 2.097 -0.074 1.789 H17 67B 39 # 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 67B C16 N2 SING Y N 1 67B C16 C15 DOUB Y N 2 67B N2 C13 SING Y N 3 67B C15 C14 SING Y N 4 67B C13 C14 DOUB Y N 5 67B C13 C12 SING N N 6 67B C14 C9 SING N N 7 67B O1 C12 DOUB N N 8 67B C12 N1 SING N N 9 67B C6 C5 DOUB Y N 10 67B C6 C7 SING Y N 11 67B C5 C4 SING Y N 12 67B C9 C7 SING N N 13 67B C9 C10 DOUB N N 14 67B C7 C8 DOUB Y N 15 67B N1 C10 SING N N 16 67B N1 C11 SING N N 17 67B C4 C3 DOUB Y N 18 67B C8 C3 SING Y N 19 67B C3 C2 SING N N 20 67B C2 O DOUB N N 21 67B C2 N SING N N 22 67B C1 N SING N N 23 67B N C SING N N 24 67B C4 H1 SING N N 25 67B C1 H2 SING N N 26 67B C1 H3 SING N N 27 67B C1 H4 SING N N 28 67B C5 H5 SING N N 29 67B C8 H6 SING N N 30 67B C6 H7 SING N N 31 67B C10 H8 SING N N 32 67B C11 H9 SING N N 33 67B C11 H10 SING N N 34 67B C11 H11 SING N N 35 67B N2 H12 SING N N 36 67B C16 H13 SING N N 37 67B C15 H14 SING N N 38 67B C H15 SING N N 39 67B C H16 SING N N 40 67B C H17 SING N N 41 # 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 67B SMILES ACDLabs 12.01 "c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3" 67B InChI InChI 1.03 "InChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3" 67B InChIKey InChI 1.03 YHMNROQTPUKNLA-UHFFFAOYSA-N 67B SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23" 67B SMILES CACTVS 3.385 "CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23" 67B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C" 67B SMILES "OpenEye OEToolkits" 2.0.4 "CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)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 67B "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide" 67B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N},~{N}-dimethyl-3-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)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 67B "Create component" 2016-02-10 RCSB 67B "Initial release" 2016-06-08 RCSB #