data_G95 # _chem_comp.id G95 _chem_comp.name "N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 362.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G95 _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 3E87 _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 G95 C1 C1 C 0 1 N N N 36.409 -9.534 5.574 -4.137 0.953 1.735 C1 G95 1 G95 C2 C2 C 0 1 N N S 35.442 -10.693 5.657 -3.808 0.696 0.263 C2 G95 2 G95 C3 C3 C 0 1 N N N 35.840 -12.892 6.547 -1.613 1.703 -0.063 C3 G95 3 G95 C4 C4 C 0 1 Y N N 35.822 -13.709 7.711 -0.161 1.597 -0.227 C4 G95 4 G95 C5 C5 C 0 1 Y N N 35.710 -13.436 9.057 0.691 2.652 -0.397 C5 G95 5 G95 C9 C9 C 0 1 Y N N 36.184 -17.520 10.814 4.454 0.676 -1.635 C9 G95 6 G95 C10 C10 C 0 1 Y N N 36.290 -18.847 11.159 5.694 0.069 -1.706 C10 G95 7 G95 C8 C8 C 0 1 Y N N 35.978 -17.156 9.503 3.591 0.346 -0.586 C8 G95 8 G95 C7 C7 C 0 1 Y N N 35.883 -15.772 9.092 2.259 0.967 -0.470 C7 G95 9 G95 C6 C6 C 0 1 Y N N 35.749 -14.621 9.844 2.009 2.309 -0.530 C6 G95 10 G95 S1 S1 S 0 1 Y N N 35.968 -15.387 7.424 0.752 0.094 -0.227 S1 G95 11 G95 O1 O1 O 0 1 N N N 35.938 -13.389 5.431 -2.149 2.796 -0.072 O1 G95 12 G95 N1 N1 N 0 1 N N N 36.242 -8.935 4.230 -3.407 2.139 2.200 N1 G95 13 G95 C12 C12 C 0 1 Y N N 35.700 -19.648 6.866 4.372 -2.055 2.047 C12 G95 14 G95 C13 C13 C 0 1 Y N N 35.690 -18.315 7.187 3.458 -1.199 1.557 C13 G95 15 G95 C14 C14 C 0 1 Y N N 35.889 -18.195 8.588 4.037 -0.602 0.356 C14 G95 16 G95 C15 C15 C 0 1 Y N N 34.032 -10.211 5.722 -4.459 -0.589 -0.181 C15 G95 17 G95 N2 N2 N 0 1 N N N 35.744 -11.542 6.783 -2.356 0.590 0.099 N2 G95 18 G95 C16 C16 C 0 1 Y N N 33.141 -10.656 4.772 -5.642 -0.553 -0.895 C16 G95 19 G95 C17 C17 C 0 1 Y N N 31.834 -10.232 4.802 -6.239 -1.732 -1.302 C17 G95 20 G95 C18 C18 C 0 1 Y N N 31.419 -9.363 5.780 -5.652 -2.945 -0.996 C18 G95 21 G95 N3 N3 N 0 1 Y N N 36.213 -19.880 10.320 6.086 -0.814 -0.810 N3 G95 22 G95 C19 C19 C 0 1 Y N N 32.305 -8.915 6.732 -4.469 -2.981 -0.282 C19 G95 23 G95 C20 C20 C 0 1 Y N N 33.612 -9.340 6.704 -3.870 -1.802 0.121 C20 G95 24 G95 C11 C11 C 0 1 Y N N 36.010 -19.484 9.065 5.315 -1.172 0.209 C11 G95 25 G95 N4 N4 N 0 1 Y N N 35.897 -20.348 8.017 5.486 -2.050 1.253 N4 G95 26 G95 H1 H1 H 0 1 N N N 36.186 -8.792 6.355 -5.209 1.120 1.844 H1 G95 27 G95 H1A H1A H 0 1 N N N 37.444 -9.873 5.729 -3.842 0.088 2.329 H1A G95 28 G95 H2 H2 H 0 1 N N N 35.557 -11.290 4.740 -4.183 1.521 -0.343 H2 G95 29 G95 H5 H5 H 0 1 N N N 35.605 -12.442 9.466 0.351 3.677 -0.426 H5 G95 30 G95 H9 H9 H 0 1 N N N 36.263 -16.759 11.576 4.157 1.401 -2.379 H9 G95 31 G95 H10 H10 H 0 1 N N N 36.450 -19.072 12.203 6.359 0.326 -2.517 H10 G95 32 G95 H6 H6 H 0 1 N N N 35.681 -14.621 10.922 2.790 3.041 -0.671 H6 G95 33 G95 HN1 HN1 H 0 1 N N N 36.204 -7.939 4.311 -3.608 2.330 3.171 HN1 G95 34 G95 HN1A HN1A H 0 0 N N N 37.016 -9.193 3.652 -2.415 2.035 2.050 HN1A G95 35 G95 H12 H12 H 0 1 N N N 35.574 -20.067 5.879 4.245 -2.656 2.935 H12 G95 36 G95 H13 H13 H 0 1 N N N 35.554 -17.498 6.494 2.483 -0.993 1.972 H13 G95 37 G95 HN2 HN2 H 0 1 N N N 35.878 -11.163 7.699 -1.929 -0.281 0.106 HN2 G95 38 G95 H16 H16 H 0 1 N N N 33.469 -11.339 4.002 -6.100 0.395 -1.135 H16 G95 39 G95 H17 H17 H 0 1 N N N 31.135 -10.582 4.057 -7.163 -1.704 -1.860 H17 G95 40 G95 H18 H18 H 0 1 N N N 30.392 -9.029 5.802 -6.119 -3.866 -1.313 H18 G95 41 G95 H19 H19 H 0 1 N N N 31.975 -8.231 7.500 -4.011 -3.929 -0.043 H19 G95 42 G95 H20 H20 H 0 1 N N N 34.309 -8.991 7.451 -2.943 -1.829 0.675 H20 G95 43 G95 HN4 HN4 H 0 1 N N N 35.951 -21.344 8.083 6.280 -2.586 1.404 HN4 G95 44 # 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 G95 C1 C2 SING N N 1 G95 C1 N1 SING N N 2 G95 C2 C15 SING N N 3 G95 C2 N2 SING N N 4 G95 C3 C4 SING N N 5 G95 C3 O1 DOUB N N 6 G95 C3 N2 SING N N 7 G95 C4 C5 DOUB Y N 8 G95 C4 S1 SING Y N 9 G95 C5 C6 SING Y N 10 G95 C9 C10 DOUB Y N 11 G95 C9 C8 SING Y N 12 G95 C10 N3 SING Y N 13 G95 C8 C7 SING Y N 14 G95 C8 C14 DOUB Y N 15 G95 C7 C6 DOUB Y N 16 G95 C7 S1 SING Y N 17 G95 C12 C13 DOUB Y N 18 G95 C12 N4 SING Y N 19 G95 C13 C14 SING Y N 20 G95 C14 C11 SING Y N 21 G95 C15 C16 DOUB Y N 22 G95 C15 C20 SING Y N 23 G95 C16 C17 SING Y N 24 G95 C17 C18 DOUB Y N 25 G95 C18 C19 SING Y N 26 G95 N3 C11 DOUB Y N 27 G95 C19 C20 DOUB Y N 28 G95 C11 N4 SING Y N 29 G95 C1 H1 SING N N 30 G95 C1 H1A SING N N 31 G95 C2 H2 SING N N 32 G95 C5 H5 SING N N 33 G95 C9 H9 SING N N 34 G95 C10 H10 SING N N 35 G95 C6 H6 SING N N 36 G95 N1 HN1 SING N N 37 G95 N1 HN1A SING N N 38 G95 C12 H12 SING N N 39 G95 C13 H13 SING N N 40 G95 N2 HN2 SING N N 41 G95 C16 H16 SING N N 42 G95 C17 H17 SING N N 43 G95 C18 H18 SING N N 44 G95 C19 H19 SING N N 45 G95 C20 H20 SING N N 46 G95 N4 HN4 SING N N 47 # 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 G95 SMILES ACDLabs 10.04 "O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc4)CN" G95 SMILES_CANONICAL CACTVS 3.341 "NC[C@@H](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4" G95 SMILES CACTVS 3.341 "NC[CH](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4" G95 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@@H](CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4" G95 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4" G95 InChI InChI 1.03 "InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1" G95 InChIKey InChI 1.03 TWYNGDRSMHRPSY-MRXNPFEDSA-N # 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 G95 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide" G95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1S)-2-amino-1-phenyl-ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G95 "Create component" 2008-08-25 RCSB G95 "Modify aromatic_flag" 2011-06-04 RCSB G95 "Modify descriptor" 2011-06-04 RCSB #