data_KGG # _chem_comp.id KGG _chem_comp.name "(3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-16 _chem_comp.pdbx_modified_date 2014-09-05 _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 373.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGG _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 4B78 _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 KGG C1 C1 C 0 1 N N N 5.778 6.054 -25.256 -4.164 4.613 0.085 C1 KGG 1 KGG O2 O2 O 0 1 N N N 6.910 5.423 -24.654 -3.686 3.797 -0.986 O2 KGG 2 KGG C3 C3 C 0 1 Y N N 6.549 4.546 -23.639 -2.993 2.678 -0.648 C3 KGG 3 KGG C4 C4 C 0 1 Y N N 5.274 4.053 -23.472 -2.501 1.840 -1.638 C4 KGG 4 KGG C5 C5 C 0 1 Y N N 5.037 3.193 -22.410 -1.797 0.703 -1.292 C5 KGG 5 KGG C6 C6 C 0 1 Y N N 6.024 2.812 -21.516 -1.583 0.400 0.040 C6 KGG 6 KGG C7 C7 C 0 1 Y N N 7.292 3.328 -21.737 -2.074 1.233 1.028 C7 KGG 7 KGG C8 C8 C 0 1 Y N N 7.565 4.185 -22.774 -2.773 2.375 0.687 C8 KGG 8 KGG C9 C9 C 0 1 N N R 5.696 1.868 -20.377 -0.815 -0.841 0.415 C9 KGG 9 KGG C10 C10 C 0 1 N N N 6.592 2.239 -19.169 -1.644 -1.712 1.388 C10 KGG 10 KGG C11 C11 C 0 1 N N R 5.647 2.355 -17.975 -2.320 -2.694 0.401 C11 KGG 11 KGG C12 C12 C 0 1 N N N 4.337 2.500 -18.679 -1.402 -2.692 -0.800 C12 KGG 12 KGG N13 N13 N 0 1 N N N 4.324 2.186 -19.934 -0.601 -1.684 -0.767 N13 KGG 13 KGG N14 N14 N 0 1 N N N 3.203 2.874 -18.018 -1.420 -3.636 -1.793 N14 KGG 14 KGG O15 O15 O 0 1 N N N 5.779 3.466 -17.111 -3.621 -2.226 0.040 O15 KGG 15 KGG C16 C16 C 0 1 N N N 6.964 3.337 -16.330 -4.550 -3.267 -0.266 C16 KGG 16 KGG C17 C17 C 0 1 Y N N 5.911 0.402 -20.688 0.505 -0.470 1.040 C17 KGG 17 KGG C18 C18 C 0 1 Y N N 6.683 -0.004 -21.764 0.598 -0.306 2.410 C18 KGG 18 KGG C19 C19 C 0 1 Y N N 6.890 -1.344 -22.035 1.806 0.035 2.991 C19 KGG 19 KGG C20 C20 C 0 1 Y N N 6.351 -2.309 -21.207 2.926 0.213 2.204 C20 KGG 20 KGG C21 C21 C 0 1 Y N N 5.576 -1.947 -20.119 2.839 0.049 0.824 C21 KGG 21 KGG C22 C22 C 0 1 Y N N 5.371 -0.591 -19.890 1.620 -0.299 0.245 C22 KGG 22 KGG C23 C23 C 0 1 Y N N 5.050 -2.951 -19.185 4.040 0.240 -0.027 C23 KGG 23 KGG C24 C24 C 0 1 Y N N 5.847 -4.007 -18.757 5.267 0.584 0.545 C24 KGG 24 KGG C25 C25 C 0 1 Y N N 5.416 -4.909 -17.805 6.358 0.750 -0.291 C25 KGG 25 KGG C26 C26 C 0 1 Y N N 4.142 -4.743 -17.313 6.199 0.571 -1.653 C26 KGG 26 KGG N27 N27 N 0 1 Y N N 3.308 -3.770 -17.709 5.027 0.246 -2.164 N27 KGG 27 KGG C28 C28 C 0 1 Y N N 3.786 -2.901 -18.623 3.963 0.072 -1.407 C28 KGG 28 KGG H11C H11C H 0 0 N N N 6.117 6.736 -26.050 -4.698 5.472 -0.322 H11C KGG 29 KGG H12C H12C H 0 0 N N N 5.118 5.288 -25.688 -4.837 4.030 0.713 H12C KGG 30 KGG H13C H13C H 0 0 N N N 5.228 6.625 -24.493 -3.320 4.960 0.682 H13C KGG 31 KGG H4 H4 H 0 1 N N N 4.480 4.329 -24.150 -2.668 2.077 -2.679 H4 KGG 32 KGG H8 H8 H 0 1 N N N 8.563 4.573 -22.913 -3.151 3.027 1.460 H8 KGG 33 KGG H5 H5 H 0 1 N N N 4.039 2.803 -22.274 -1.413 0.051 -2.062 H5 KGG 34 KGG H7 H7 H 0 1 N N N 8.093 3.046 -21.070 -1.906 0.993 2.068 H7 KGG 35 KGG H101 H101 H 0 0 N N N 7.341 1.453 -18.991 -0.998 -2.241 2.088 H101 KGG 36 KGG H102 H102 H 0 0 N N N 7.102 3.197 -19.349 -2.385 -1.113 1.916 H102 KGG 37 KGG H11 H11 H 0 1 N N N 5.661 1.413 -17.408 -2.379 -3.692 0.836 H11 KGG 38 KGG H141 H141 H 0 0 N N N 2.330 2.911 -18.504 -2.053 -4.370 -1.752 H141 KGG 39 KGG H142 H142 H 0 0 N N N 3.245 3.111 -17.047 -0.800 -3.571 -2.536 H142 KGG 40 KGG H161 H161 H 0 0 N N N 7.059 4.205 -15.661 -4.671 -3.913 0.603 H161 KGG 41 KGG H162 H162 H 0 0 N N N 6.909 2.416 -15.731 -5.513 -2.830 -0.531 H162 KGG 42 KGG H163 H163 H 0 0 N N N 7.838 3.290 -16.996 -4.175 -3.854 -1.105 H163 KGG 43 KGG H18 H18 H 0 1 N N N 7.132 0.741 -22.404 -0.277 -0.443 3.029 H18 KGG 44 KGG H22 H22 H 0 1 N N N 4.761 -0.299 -19.048 1.547 -0.432 -0.825 H22 KGG 45 KGG H19 H19 H 0 1 N N N 7.474 -1.636 -22.895 1.873 0.162 4.061 H19 KGG 46 KGG H20 H20 H 0 1 N N N 6.536 -3.354 -21.410 3.869 0.479 2.659 H20 KGG 47 KGG H24 H24 H 0 1 N N N 6.833 -4.125 -19.182 5.363 0.718 1.613 H24 KGG 48 KGG H28 H28 H 0 1 N N N 3.131 -2.103 -18.941 3.021 -0.198 -1.862 H28 KGG 49 KGG H25 H25 H 0 1 N N N 6.052 -5.711 -17.461 7.322 1.017 0.116 H25 KGG 50 KGG H26 H26 H 0 1 N N N 3.793 -5.437 -16.563 7.048 0.699 -2.309 H26 KGG 51 # 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 KGG C1 O2 SING N N 1 KGG O2 C3 SING N N 2 KGG C3 C4 SING Y N 3 KGG C3 C8 DOUB Y N 4 KGG C4 C5 DOUB Y N 5 KGG C5 C6 SING Y N 6 KGG C6 C7 DOUB Y N 7 KGG C6 C9 SING N N 8 KGG C7 C8 SING Y N 9 KGG C9 C10 SING N N 10 KGG C9 N13 SING N N 11 KGG C9 C17 SING N N 12 KGG C10 C11 SING N N 13 KGG C11 C12 SING N N 14 KGG C11 O15 SING N N 15 KGG C12 N13 DOUB N N 16 KGG C12 N14 SING N N 17 KGG O15 C16 SING N N 18 KGG C17 C18 SING Y N 19 KGG C17 C22 DOUB Y N 20 KGG C18 C19 DOUB Y N 21 KGG C19 C20 SING Y N 22 KGG C20 C21 DOUB Y N 23 KGG C21 C22 SING Y N 24 KGG C21 C23 SING N N 25 KGG C23 C24 SING Y N 26 KGG C23 C28 DOUB Y N 27 KGG C24 C25 DOUB Y N 28 KGG C25 C26 SING Y N 29 KGG C26 N27 DOUB Y N 30 KGG N27 C28 SING Y N 31 KGG C1 H11C SING N N 32 KGG C1 H12C SING N N 33 KGG C1 H13C SING N N 34 KGG C4 H4 SING N N 35 KGG C8 H8 SING N N 36 KGG C5 H5 SING N N 37 KGG C7 H7 SING N N 38 KGG C10 H101 SING N N 39 KGG C10 H102 SING N N 40 KGG C11 H11 SING N N 41 KGG N14 H141 SING N N 42 KGG N14 H142 SING N N 43 KGG C16 H161 SING N N 44 KGG C16 H162 SING N N 45 KGG C16 H163 SING N N 46 KGG C18 H18 SING N N 47 KGG C22 H22 SING N N 48 KGG C19 H19 SING N N 49 KGG C20 H20 SING N N 50 KGG C24 H24 SING N N 51 KGG C28 H28 SING N N 52 KGG C25 H25 SING N N 53 KGG C26 H26 SING N N 54 # 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 KGG SMILES ACDLabs 12.01 "O(c1ccc(cc1)C2(N=C(N)C(OC)C2)c3cc(ccc3)c4cccnc4)C" KGG InChI InChI 1.03 "InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)/t21-,23-/m1/s1" KGG InChIKey InChI 1.03 XBWQSEBJKSPBBV-FYYLOGMGSA-N KGG SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1C[C@@](N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4" KGG SMILES CACTVS 3.385 "CO[CH]1C[C](N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4" KGG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)[C@]2(C[C@H](C(=N2)N)OC)c3cccc(c3)c4cccnc4" KGG SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C2(CC(C(=N2)N)OC)c3cccc(c3)c4cccnc4" # 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 KGG "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4R)-4-methoxy-2-(4-methoxyphenyl)-2-[3-(pyridin-3-yl)phenyl]-3,4-dihydro-2H-pyrrol-5-amine" KGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KGG "Create component" 2012-08-16 EBI KGG "Initial release" 2013-06-26 RCSB KGG "Modify descriptor" 2014-09-05 RCSB #