data_G2D # _chem_comp.id G2D _chem_comp.name "N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-02 _chem_comp.pdbx_modified_date 2018-07-13 _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 387.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G2D _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 6DAS _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 G2D C05 C1 C 0 1 Y N N 32.636 18.219 -34.592 -4.196 -1.204 -1.986 C05 G2D 1 G2D C06 C2 C 0 1 Y N N 31.284 18.029 -34.260 -5.339 -1.664 -1.358 C06 G2D 2 G2D C13 C3 C 0 1 N N R 36.165 20.059 -30.534 -0.500 2.036 0.896 C13 G2D 3 G2D C18 C4 C 0 1 Y N N 36.752 18.074 -27.460 2.358 3.130 -1.159 C18 G2D 4 G2D C17 C5 C 0 1 Y N N 36.839 18.647 -28.719 1.146 3.022 -0.496 C17 G2D 5 G2D C16 C6 C 0 1 Y N N 35.890 19.576 -29.140 0.880 1.913 0.287 C16 G2D 6 G2D C15 C7 C 0 1 N N N 37.871 18.411 -29.777 -0.039 3.965 -0.466 C15 G2D 7 G2D C19 C8 C 0 1 Y N N 35.690 18.437 -26.613 3.307 2.136 -1.042 C19 G2D 8 G2D C20 C9 C 0 1 Y N N 34.730 19.386 -27.025 3.045 1.016 -0.255 C20 G2D 9 G2D C21 C10 C 0 1 Y N N 33.584 19.798 -26.225 4.060 -0.057 -0.123 C21 G2D 10 G2D C22 C11 C 0 1 Y N N 32.841 18.987 -25.377 5.318 -0.037 -0.634 C22 G2D 11 G2D C24 C12 C 0 1 Y N N 32.031 21.045 -25.475 5.003 -1.924 0.436 C24 G2D 12 G2D C11 C13 C 0 1 Y N N 31.668 19.147 -32.147 -4.688 -0.550 0.669 C11 G2D 13 G2D C02 C14 C 0 1 N N N 33.926 20.025 -31.541 -2.570 0.755 0.776 C02 G2D 14 G2D C03 C15 C 0 1 Y N N 33.015 19.333 -32.489 -3.534 -0.086 0.036 C03 G2D 15 G2D C04 C16 C 0 1 Y N N 33.503 18.867 -33.710 -3.294 -0.419 -1.298 C04 G2D 16 G2D C27 C17 C 0 1 N N N 30.758 19.714 -24.015 7.169 -1.964 -0.415 C27 G2D 17 G2D O01 O1 O 0 1 N N N 33.537 21.002 -30.915 -2.781 1.043 1.938 O01 G2D 18 G2D C07 C18 C 0 1 N N N 30.363 17.329 -35.222 -6.319 -2.521 -2.116 C07 G2D 19 G2D C08 C19 C 0 1 Y N N 30.798 18.499 -33.027 -5.586 -1.338 -0.031 C08 G2D 20 G2D O09 O2 O 0 1 N N N 29.468 18.272 -32.782 -6.711 -1.793 0.582 O09 G2D 21 G2D C10 C20 C 0 1 N N N 28.945 18.724 -31.540 -6.902 -1.420 1.948 C10 G2D 22 G2D N12 N1 N 0 1 N N N 35.186 19.489 -31.427 -1.456 1.202 0.163 N12 G2D 23 G2D C14 C21 C 0 1 N N N 37.582 19.524 -30.801 -0.871 3.528 0.758 C14 G2D 24 G2D N23 N2 N 0 1 Y N N 31.881 19.813 -24.920 5.907 -1.222 -0.278 N23 G2D 25 G2D C25 C22 C 0 1 N N N 31.002 21.990 -25.008 5.602 -3.249 0.865 C25 G2D 26 G2D C26 C23 C 0 1 N N N 30.233 21.161 -23.945 7.123 -3.060 0.671 C26 G2D 27 G2D N28 N3 N 0 1 Y N N 33.052 21.083 -26.287 3.902 -1.225 0.529 N28 G2D 28 G2D C29 C24 C 0 1 Y N N 34.841 19.939 -28.310 1.825 0.911 0.409 C29 G2D 29 G2D H1 H1 H 0 1 N N N 33.009 17.860 -35.540 -4.006 -1.465 -3.017 H1 G2D 30 G2D H2 H2 H 0 1 N N N 36.159 21.158 -30.574 -0.477 1.748 1.947 H2 G2D 31 G2D H3 H3 H 0 1 N N N 37.491 17.357 -27.133 2.562 3.997 -1.769 H3 G2D 32 G2D H4 H4 H 0 1 N N N 37.751 17.416 -30.231 0.300 4.994 -0.345 H4 G2D 33 G2D H5 H5 H 0 1 N N N 38.887 18.507 -29.366 -0.625 3.865 -1.379 H5 G2D 34 G2D H6 H6 H 0 1 N N N 35.608 17.984 -25.636 4.251 2.224 -1.560 H6 G2D 35 G2D H7 H7 H 0 1 N N N 32.996 17.945 -25.141 5.767 0.759 -1.210 H7 G2D 36 G2D H8 H8 H 0 1 N N N 31.301 19.507 -31.197 -4.879 -0.296 1.701 H8 G2D 37 G2D H9 H9 H 0 1 N N N 34.542 19.006 -33.971 -2.402 -0.062 -1.791 H9 G2D 38 G2D H10 H10 H 0 1 N N N 29.990 19.035 -24.413 7.235 -2.416 -1.404 H10 G2D 39 G2D H11 H11 H 0 1 N N N 30.373 16.248 -35.019 -6.051 -3.571 -1.997 H11 G2D 40 G2D H12 H12 H 0 1 N N N 29.341 17.716 -35.098 -7.323 -2.357 -1.726 H12 G2D 41 G2D H13 H13 H 0 1 N N N 30.702 17.511 -36.252 -6.292 -2.257 -3.173 H13 G2D 42 G2D H14 H14 H 0 1 N N N 27.875 18.476 -31.480 -7.835 -1.847 2.314 H14 G2D 43 G2D H15 H15 H 0 1 N N N 29.482 18.232 -30.715 -6.071 -1.793 2.546 H15 G2D 44 G2D H16 H16 H 0 1 N N N 29.074 19.814 -31.463 -6.945 -0.333 2.025 H16 G2D 45 G2D H17 H17 H 0 1 N N N 35.429 18.688 -31.974 -1.287 0.973 -0.764 H17 G2D 46 G2D H18 H18 H 0 1 N N N 37.641 19.117 -31.821 -1.937 3.645 0.564 H18 G2D 47 G2D H19 H19 H 0 1 N N N 38.315 20.336 -30.687 -0.575 4.085 1.647 H19 G2D 48 G2D H20 H20 H 0 1 N N N 31.459 22.884 -24.559 5.373 -3.450 1.912 H20 G2D 49 G2D H21 H21 H 0 1 N N N 30.412 21.577 -22.943 7.588 -3.980 0.317 H21 G2D 50 G2D H23 H23 H 0 1 N N N 34.105 20.651 -28.654 1.617 0.046 1.020 H23 G2D 51 G2D H24 H24 H 0 1 N N N 31.080 19.363 -23.024 8.018 -1.302 -0.246 H24 G2D 52 G2D H25 H25 H 0 1 N N N 30.338 22.292 -25.831 5.234 -4.057 0.232 H25 G2D 53 G2D H26 H26 H 0 1 N N N 29.155 21.180 -24.162 7.594 -2.717 1.592 H26 G2D 54 # 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 G2D C07 C06 SING N N 1 G2D C05 C06 DOUB Y N 2 G2D C05 C04 SING Y N 3 G2D C06 C08 SING Y N 4 G2D C04 C03 DOUB Y N 5 G2D C08 O09 SING N N 6 G2D C08 C11 DOUB Y N 7 G2D O09 C10 SING N N 8 G2D C03 C11 SING Y N 9 G2D C03 C02 SING N N 10 G2D C02 N12 SING N N 11 G2D C02 O01 DOUB N N 12 G2D N12 C13 SING N N 13 G2D C14 C13 SING N N 14 G2D C14 C15 SING N N 15 G2D C13 C16 SING N N 16 G2D C15 C17 SING N N 17 G2D C16 C17 SING Y N 18 G2D C16 C29 DOUB Y N 19 G2D C17 C18 DOUB Y N 20 G2D C29 C20 SING Y N 21 G2D C18 C19 SING Y N 22 G2D C20 C19 DOUB Y N 23 G2D C20 C21 SING N N 24 G2D N28 C21 SING Y N 25 G2D N28 C24 DOUB Y N 26 G2D C21 C22 DOUB Y N 27 G2D C24 C25 SING N N 28 G2D C24 N23 SING Y N 29 G2D C22 N23 SING Y N 30 G2D C25 C26 SING N N 31 G2D N23 C27 SING N N 32 G2D C27 C26 SING N N 33 G2D C05 H1 SING N N 34 G2D C13 H2 SING N N 35 G2D C18 H3 SING N N 36 G2D C15 H4 SING N N 37 G2D C15 H5 SING N N 38 G2D C19 H6 SING N N 39 G2D C22 H7 SING N N 40 G2D C11 H8 SING N N 41 G2D C04 H9 SING N N 42 G2D C27 H10 SING N N 43 G2D C07 H11 SING N N 44 G2D C07 H12 SING N N 45 G2D C07 H13 SING N N 46 G2D C10 H14 SING N N 47 G2D C10 H15 SING N N 48 G2D C10 H16 SING N N 49 G2D N12 H17 SING N N 50 G2D C14 H18 SING N N 51 G2D C14 H19 SING N N 52 G2D C25 H20 SING N N 53 G2D C26 H21 SING N N 54 G2D C29 H23 SING N N 55 G2D C27 H24 SING N N 56 G2D C25 H25 SING N N 57 G2D C26 H26 SING N N 58 # 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 G2D SMILES ACDLabs 12.01 "c5c(c(cc(C(NC4c3c(ccc(c2cn1c(CCC1)n2)c3)CC4)=O)c5)OC)C" G2D InChI InChI 1.03 "InChI=1S/C24H25N3O2/c1-15-5-6-18(13-22(15)29-2)24(28)26-20-10-9-16-7-8-17(12-19(16)20)21-14-27-11-3-4-23(27)25-21/h5-8,12-14,20H,3-4,9-11H2,1-2H3,(H,26,28)/t20-/m1/s1" G2D InChIKey InChI 1.03 PHINNLAJTUGZSZ-HXUWFJFHSA-N G2D SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1C)C(=O)N[C@@H]2CCc3ccc(cc23)c4cn5CCCc5n4" G2D SMILES CACTVS 3.385 "COc1cc(ccc1C)C(=O)N[CH]2CCc3ccc(cc23)c4cn5CCCc5n4" G2D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1OC)C(=O)N[C@@H]2CCc3c2cc(cc3)c4cn5c(n4)CCC5" G2D SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1OC)C(=O)NC2CCc3c2cc(cc3)c4cn5c(n4)CCC5" # 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 G2D "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide" G2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R})-6-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1~{H}-inden-1-yl]-3-methoxy-4-methyl-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 G2D "Create component" 2018-05-02 RCSB G2D "Modify formula" 2018-05-02 RCSB G2D "Modify formula" 2018-05-03 RCSB G2D "Initial release" 2018-07-18 RCSB #