data_FGH # _chem_comp.id FGH _chem_comp.name "2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H35 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-07 _chem_comp.pdbx_modified_date 2014-04-04 _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 433.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGH _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 4O07 _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 FGH O1 O1 O 0 1 N N N 8.850 -12.096 -24.000 -5.447 -0.822 0.195 O1 FGH 1 FGH C21 C21 C 0 1 N N N 7.703 -12.480 -24.124 -4.340 -1.209 -0.118 C21 FGH 2 FGH C22 C22 C 0 1 N N N 7.433 -13.908 -24.544 -4.060 -2.652 -0.510 C22 FGH 3 FGH C23 C23 C 0 1 N N N 6.188 -14.122 -25.420 -2.750 -3.087 0.154 C23 FGH 4 FGH C26 C26 C 0 1 N N N 5.891 -15.616 -25.539 -2.514 -4.574 -0.123 C26 FGH 5 FGH C25 C25 C 0 1 N N N 6.423 -13.551 -26.823 -2.853 -2.867 1.665 C25 FGH 6 FGH C24 C24 C 0 1 N N N 4.996 -13.419 -24.757 -1.571 -2.279 -0.394 C24 FGH 7 FGH C13 C13 C 0 1 Y N N 5.297 -12.042 -24.243 -1.879 -0.808 -0.279 C13 FGH 8 FGH C14 C14 C 0 1 Y N N 6.560 -11.566 -23.946 -3.176 -0.316 -0.153 C14 FGH 9 FGH C15 C15 C 0 1 Y N N 6.405 -10.187 -23.529 -3.065 1.122 -0.074 C15 FGH 10 FGH C19 C19 C 0 1 N N N 7.489 -9.214 -23.118 -4.136 2.170 0.080 C19 FGH 11 FGH C18 C18 C 0 1 N N N 6.895 -7.801 -23.046 -3.458 3.481 0.503 C18 FGH 12 FGH N2 N2 N 0 1 N N N 5.559 -7.716 -22.456 -2.316 3.749 -0.381 N2 FGH 13 FGH C20 C20 C 0 1 N N N 5.106 -6.315 -22.370 -1.872 5.144 -0.259 C20 FGH 14 FGH C17 C17 C 0 1 N N N 4.599 -8.518 -23.208 -1.205 2.818 -0.124 C17 FGH 15 FGH C16 C16 C 0 1 Y N N 5.068 -9.889 -23.586 -1.745 1.409 -0.164 C16 FGH 16 FGH N1 N1 N 0 1 Y N N 4.391 -11.013 -24.032 -1.041 0.240 -0.278 N1 FGH 17 FGH C6 C6 C 0 1 Y N N 2.989 -11.033 -24.367 0.349 0.152 -0.394 C6 FGH 18 FGH C5 C5 C 0 1 Y N N 2.500 -10.096 -25.279 1.158 0.541 0.669 C5 FGH 19 FGH C7 C7 C 0 1 Y N N 2.136 -11.987 -23.797 0.917 -0.330 -1.569 C7 FGH 20 FGH C8 C8 C 0 1 Y N N 0.792 -12.031 -24.166 2.285 -0.417 -1.683 C8 FGH 21 FGH C12 C12 C 0 1 N N N -0.120 -13.059 -23.537 2.924 -0.936 -2.944 C12 FGH 22 FGH C11 C11 C 0 1 N N N -1.542 -12.547 -23.442 4.245 -0.212 -3.194 C11 FGH 23 FGH N N N 0 1 N N N -1.934 -11.956 -24.733 5.092 -0.243 -2.005 N FGH 24 FGH C10 C10 C 0 1 N N N -1.115 -11.275 -25.561 4.567 -0.124 -0.769 C10 FGH 25 FGH O O O 0 1 N N N -1.511 -10.879 -26.651 5.289 -0.101 0.208 O FGH 26 FGH C9 C9 C 0 1 Y N N 0.293 -11.091 -25.115 3.101 -0.021 -0.618 C9 FGH 27 FGH C4 C4 C 0 1 Y N N 1.158 -10.090 -25.642 2.530 0.457 0.560 C4 FGH 28 FGH C3 C3 C 0 1 N N N 0.775 -8.921 -26.524 3.408 0.878 1.710 C3 FGH 29 FGH C1 C1 C 0 1 N N N 0.122 -7.687 -25.869 3.759 -0.345 2.559 C1 FGH 30 FGH C2 C2 C 0 1 N N N -0.169 -6.626 -26.923 4.749 0.060 3.653 C2 FGH 31 FGH C C C 0 1 N N N 0.917 -7.051 -24.720 2.487 -0.901 3.204 C FGH 32 FGH H1 H1 H 0 1 N N N 7.312 -14.511 -23.632 -4.875 -3.290 -0.167 H1 FGH 33 FGH H2 H2 H 0 1 N N N 8.308 -14.266 -25.107 -3.966 -2.727 -1.593 H2 FGH 34 FGH H3 H3 H 0 1 N N N 5.720 -16.037 -24.537 -1.593 -4.892 0.366 H3 FGH 35 FGH H4 H4 H 0 1 N N N 4.993 -15.763 -26.156 -3.351 -5.153 0.266 H4 FGH 36 FGH H5 H5 H 0 1 N N N 6.746 -16.123 -26.009 -2.429 -4.734 -1.197 H5 FGH 37 FGH H6 H6 H 0 1 N N N 6.638 -12.475 -26.750 -3.010 -1.808 1.868 H6 FGH 38 FGH H7 H7 H 0 1 N N N 7.277 -14.065 -27.289 -3.691 -3.442 2.059 H7 FGH 39 FGH H8 H8 H 0 1 N N N 5.523 -13.704 -27.437 -1.930 -3.196 2.144 H8 FGH 40 FGH H9 H9 H 0 1 N N N 4.187 -13.340 -25.498 -0.673 -2.508 0.181 H9 FGH 41 FGH H10 H10 H 0 1 N N N 4.660 -14.036 -23.911 -1.409 -2.535 -1.441 H10 FGH 42 FGH H11 H11 H 0 1 N N N 7.884 -9.498 -22.132 -4.653 2.311 -0.869 H11 FGH 43 FGH H12 H12 H 0 1 N N N 8.302 -9.234 -23.858 -4.848 1.859 0.845 H12 FGH 44 FGH H13 H13 H 0 1 N N N 7.573 -7.177 -22.445 -4.174 4.300 0.430 H13 FGH 45 FGH H14 H14 H 0 1 N N N 6.841 -7.402 -24.070 -3.109 3.394 1.532 H14 FGH 46 FGH H16 H16 H 0 1 N N N 5.840 -5.726 -21.801 -1.505 5.322 0.752 H16 FGH 47 FGH H17 H17 H 0 1 N N N 5.008 -5.899 -23.383 -1.072 5.335 -0.975 H17 FGH 48 FGH H18 H18 H 0 1 N N N 4.131 -6.275 -21.862 -2.709 5.811 -0.465 H18 FGH 49 FGH H19 H19 H 0 1 N N N 4.354 -7.976 -24.133 -0.440 2.939 -0.891 H19 FGH 50 FGH H20 H20 H 0 1 N N N 3.692 -8.626 -22.595 -0.777 3.020 0.858 H20 FGH 51 FGH H21 H21 H 0 1 N N N 3.172 -9.367 -25.708 0.711 0.911 1.580 H21 FGH 52 FGH H22 H22 H 0 1 N N N 2.520 -12.689 -23.071 0.285 -0.635 -2.389 H22 FGH 53 FGH H23 H23 H 0 1 N N N -0.108 -13.972 -24.150 3.111 -2.005 -2.842 H23 FGH 54 FGH H24 H24 H 0 1 N N N 0.246 -13.292 -22.526 2.253 -0.766 -3.786 H24 FGH 55 FGH H25 H25 H 0 1 N N N -1.605 -11.783 -22.654 4.768 -0.696 -4.018 H25 FGH 56 FGH H26 H26 H 0 1 N N N -2.217 -13.381 -23.199 4.040 0.825 -3.460 H26 FGH 57 FGH H27 H27 H 0 1 N N N -2.885 -12.069 -25.019 6.051 -0.350 -2.106 H27 FGH 58 FGH H28 H28 H 0 1 N N N 0.069 -9.300 -27.277 4.323 1.327 1.323 H28 FGH 59 FGH H29 H29 H 0 1 N N N 1.693 -8.576 -27.023 2.878 1.607 2.324 H29 FGH 60 FGH H30 H30 H 0 1 N N N -0.844 -8.012 -25.456 4.209 -1.110 1.926 H30 FGH 61 FGH H31 H31 H 0 1 N N N -0.634 -5.751 -26.445 4.299 0.825 4.286 H31 FGH 62 FGH H32 H32 H 0 1 N N N 0.771 -6.323 -27.407 4.999 -0.812 4.258 H32 FGH 63 FGH H33 H33 H 0 1 N N N -0.854 -7.038 -27.679 5.655 0.456 3.194 H33 FGH 64 FGH H34 H34 H 0 1 N N N 1.130 -7.813 -23.955 2.737 -1.772 3.808 H34 FGH 65 FGH H35 H35 H 0 1 N N N 1.863 -6.647 -25.109 2.037 -0.136 3.837 H35 FGH 66 FGH H36 H36 H 0 1 N N N 0.327 -6.237 -24.273 1.781 -1.189 2.424 H36 FGH 67 # 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 FGH C2 C1 SING N N 1 FGH C25 C23 SING N N 2 FGH O C10 DOUB N N 3 FGH C3 C1 SING N N 4 FGH C3 C4 SING N N 5 FGH C1 C SING N N 6 FGH C4 C5 DOUB Y N 7 FGH C4 C9 SING Y N 8 FGH C10 C9 SING N N 9 FGH C10 N SING N N 10 FGH C26 C23 SING N N 11 FGH C23 C24 SING N N 12 FGH C23 C22 SING N N 13 FGH C5 C6 SING Y N 14 FGH C9 C8 DOUB Y N 15 FGH C24 C13 SING N N 16 FGH N C11 SING N N 17 FGH C22 C21 SING N N 18 FGH C6 N1 SING N N 19 FGH C6 C7 DOUB Y N 20 FGH C13 N1 SING Y N 21 FGH C13 C14 DOUB Y N 22 FGH C8 C7 SING Y N 23 FGH C8 C12 SING N N 24 FGH C21 O1 DOUB N N 25 FGH C21 C14 SING N N 26 FGH N1 C16 SING Y N 27 FGH C14 C15 SING Y N 28 FGH C16 C15 DOUB Y N 29 FGH C16 C17 SING N N 30 FGH C12 C11 SING N N 31 FGH C15 C19 SING N N 32 FGH C17 N2 SING N N 33 FGH C19 C18 SING N N 34 FGH C18 N2 SING N N 35 FGH N2 C20 SING N N 36 FGH C22 H1 SING N N 37 FGH C22 H2 SING N N 38 FGH C26 H3 SING N N 39 FGH C26 H4 SING N N 40 FGH C26 H5 SING N N 41 FGH C25 H6 SING N N 42 FGH C25 H7 SING N N 43 FGH C25 H8 SING N N 44 FGH C24 H9 SING N N 45 FGH C24 H10 SING N N 46 FGH C19 H11 SING N N 47 FGH C19 H12 SING N N 48 FGH C18 H13 SING N N 49 FGH C18 H14 SING N N 50 FGH C20 H16 SING N N 51 FGH C20 H17 SING N N 52 FGH C20 H18 SING N N 53 FGH C17 H19 SING N N 54 FGH C17 H20 SING N N 55 FGH C5 H21 SING N N 56 FGH C7 H22 SING N N 57 FGH C12 H23 SING N N 58 FGH C12 H24 SING N N 59 FGH C11 H25 SING N N 60 FGH C11 H26 SING N N 61 FGH N H27 SING N N 62 FGH C3 H28 SING N N 63 FGH C3 H29 SING N N 64 FGH C1 H30 SING N N 65 FGH C2 H31 SING N N 66 FGH C2 H32 SING N N 67 FGH C2 H33 SING N N 68 FGH C H34 SING N N 69 FGH C H35 SING N N 70 FGH C H36 SING N N 71 # 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 FGH SMILES ACDLabs 12.01 "O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(c45)CC(C)C" FGH InChI InChI 1.03 "InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)" FGH InChIKey InChI 1.03 JEHITPSPEWPKHP-UHFFFAOYSA-N FGH SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35" FGH SMILES CACTVS 3.385 "CC(C)Cc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35" FGH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Cc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(CC5)C)C(=O)CC(C4)(C)C" FGH SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)Cc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(CC5)C)C(=O)CC(C4)(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 FGH "SYSTEMATIC NAME" ACDLabs 12.01 "2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one" FGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxidanylidene-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-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 FGH "Create component" 2014-01-07 RCSB FGH "Initial release" 2014-04-09 RCSB #