data_796 # _chem_comp.id 796 _chem_comp.name "N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 Cl2 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "NOVARTIS 273796" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 436.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 796 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 796 O23 O23 O 0 1 N N N -9.690 -9.261 0.684 -1.264 -2.503 1.511 O23 796 1 796 C22 C22 C 0 1 N N N -10.094 -9.522 1.832 -0.783 -1.903 0.568 C22 796 2 796 C18 C18 C 0 1 Y N N -9.142 -9.794 2.927 0.623 -1.485 0.605 C18 796 3 796 S1 S1 S 0 1 Y N N -7.476 -9.917 2.366 1.564 -0.603 -0.630 S1 796 4 796 C17 C17 C 0 1 Y N N -9.243 -10.001 4.289 1.563 -1.674 1.607 C17 796 5 796 C16 C16 C 0 1 Y N N -8.015 -10.254 4.915 2.830 -1.198 1.417 C16 796 6 796 C15 C15 C 0 1 Y N N -6.935 -10.268 4.033 3.123 -0.535 0.237 C15 796 7 796 C3 C3 C 0 1 Y N N -5.456 -10.373 4.213 4.400 0.068 -0.197 C3 796 8 796 C2 C2 C 0 1 Y N N -4.885 -10.444 5.491 4.503 0.697 -1.442 C2 796 9 796 N4 N4 N 0 1 Y N N -4.667 -10.294 3.115 5.475 0.017 0.591 N4 796 10 796 C5 C5 C 0 1 Y N N -3.313 -10.306 3.299 6.618 0.561 0.206 C5 796 11 796 N9 N9 N 0 1 N N N -2.567 -10.239 2.232 7.713 0.495 1.049 N9 796 12 796 C10 C10 C 0 1 N N N -3.234 -9.922 0.988 8.990 1.087 0.640 C10 796 13 796 N6 N6 N 0 1 Y N N -2.759 -10.404 4.518 6.742 1.163 -0.968 N6 796 14 796 C1 C1 C 0 1 Y N N -3.487 -10.471 5.637 5.719 1.247 -1.804 C1 796 15 796 N24 N24 N 0 1 N N N -11.364 -9.586 2.201 -1.542 -1.622 -0.509 N24 796 16 796 C25 C25 C 0 1 N N S -12.392 -8.987 1.375 -2.946 -2.039 -0.546 C25 796 17 796 C27 C27 C 0 1 N N N -12.597 -7.523 1.750 -3.036 -3.483 -1.041 C27 796 18 796 N43 N43 N 0 1 N N N -13.369 -6.797 0.753 -2.191 -4.343 -0.202 N43 796 19 796 C28 C28 C 0 1 N N N -13.592 -9.862 1.699 -3.725 -1.125 -1.493 C28 796 20 796 C30 C30 C 0 1 Y N N -13.475 -11.196 0.951 -3.740 0.277 -0.940 C30 796 21 796 C37 C37 C 0 1 Y N N -13.875 -11.306 -0.371 -2.863 1.225 -1.435 C37 796 22 796 C36 C36 C 0 1 Y N N -13.790 -12.540 -1.033 -2.876 2.510 -0.929 C36 796 23 796 C35 C35 C 0 1 Y N N -13.307 -13.645 -0.365 -3.766 2.850 0.075 C35 796 24 796 CL4 CL4 CL 0 0 N N N -13.168 -15.231 -1.141 -3.782 4.465 0.712 CL4 796 25 796 C34 C34 C 0 1 Y N N -12.885 -13.567 0.922 -4.643 1.902 0.571 C34 796 26 796 C33 C33 C 0 1 Y N N -12.966 -12.343 1.553 -4.634 0.617 0.059 C33 796 27 796 CL2 CL2 CL 0 0 N N N -12.406 -12.346 3.240 -5.735 -0.573 0.680 CL2 796 28 796 H17 H17 H 0 1 N N N -10.182 -9.971 4.822 1.300 -2.192 2.518 H17 796 29 796 H16 H16 H 0 1 N N N -7.915 -10.422 5.977 3.586 -1.329 2.177 H16 796 30 796 H2 H2 H 0 1 N N N -5.519 -10.478 6.364 3.652 0.752 -2.106 H2 796 31 796 HN9 HN9 H 0 1 N N N -1.581 -10.399 2.272 7.636 0.058 1.912 HN9 796 32 796 H101 1H10 H 0 0 N N N -3.039 -10.718 0.255 9.728 0.937 1.427 H101 796 33 796 H102 2H10 H 0 0 N N N -2.853 -8.965 0.601 9.334 0.608 -0.277 H102 796 34 796 H103 3H10 H 0 0 N N N -4.317 -9.842 1.162 8.856 2.154 0.465 H103 796 35 796 H1 H1 H 0 1 N N N -3.022 -10.543 6.609 5.833 1.740 -2.758 H1 796 36 796 HN24 HN24 H 0 0 N N N -11.614 -10.049 3.052 -1.158 -1.143 -1.261 HN24 796 37 796 H25 H25 H 0 1 N N N -12.168 -8.956 0.298 -3.371 -1.971 0.456 H25 796 38 796 H271 1H27 H 0 0 N N N -11.606 -7.051 1.818 -4.070 -3.823 -0.984 H271 796 39 796 H272 2H27 H 0 0 N N N -13.136 -7.480 2.708 -2.693 -3.535 -2.075 H272 796 40 796 H431 1H43 H 0 0 N N N -12.924 -5.923 0.558 -2.605 -4.346 0.719 H431 796 41 796 H432 2H43 H 0 0 N N N -14.291 -6.630 1.101 -2.281 -5.280 -0.563 H432 796 42 796 H281 1H28 H 0 0 N N N -14.513 -9.348 1.387 -3.246 -1.124 -2.473 H281 796 43 796 H282 2H28 H 0 0 N N N -13.624 -10.052 2.782 -4.748 -1.488 -1.589 H282 796 44 796 H37 H37 H 0 1 N N N -14.253 -10.440 -0.893 -2.168 0.960 -2.218 H37 796 45 796 H36 H36 H 0 1 N N N -14.102 -12.624 -2.063 -2.191 3.250 -1.316 H36 796 46 796 H34 H34 H 0 1 N N N -12.498 -14.435 1.436 -5.338 2.167 1.355 H34 796 47 # # 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 796 O23 C22 DOUB N N 1 796 C22 C18 SING N N 2 796 C22 N24 SING N N 3 796 C18 S1 SING Y N 4 796 C18 C17 DOUB Y N 5 796 S1 C15 SING Y N 6 796 C17 C16 SING Y N 7 796 C17 H17 SING N N 8 796 C16 C15 DOUB Y N 9 796 C16 H16 SING N N 10 796 C15 C3 SING Y N 11 796 C3 C2 DOUB Y N 12 796 C3 N4 SING Y N 13 796 C2 C1 SING Y N 14 796 C2 H2 SING N N 15 796 N4 C5 DOUB Y N 16 796 C5 N9 SING N N 17 796 C5 N6 SING Y N 18 796 N9 C10 SING N N 19 796 N9 HN9 SING N N 20 796 C10 H101 SING N N 21 796 C10 H102 SING N N 22 796 C10 H103 SING N N 23 796 N6 C1 DOUB Y N 24 796 C1 H1 SING N N 25 796 N24 C25 SING N N 26 796 N24 HN24 SING N N 27 796 C25 C27 SING N N 28 796 C25 C28 SING N N 29 796 C25 H25 SING N N 30 796 C27 N43 SING N N 31 796 C27 H271 SING N N 32 796 C27 H272 SING N N 33 796 N43 H431 SING N N 34 796 N43 H432 SING N N 35 796 C28 C30 SING N N 36 796 C28 H281 SING N N 37 796 C28 H282 SING N N 38 796 C30 C37 SING Y N 39 796 C30 C33 DOUB Y N 40 796 C37 C36 DOUB Y N 41 796 C37 H37 SING N N 42 796 C36 C35 SING Y N 43 796 C36 H36 SING N N 44 796 C35 CL4 SING N N 45 796 C35 C34 DOUB Y N 46 796 C34 C33 SING Y N 47 796 C34 H34 SING N N 48 796 C33 CL2 SING N N 49 # # 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 796 SMILES ACDLabs 10.04 "O=C(c2sc(c1nc(ncc1)NC)cc2)NC(Cc3ccc(Cl)cc3Cl)CN" 796 SMILES_CANONICAL CACTVS 3.341 "CNc1nccc(n1)c2sc(cc2)C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl" 796 SMILES CACTVS 3.341 "CNc1nccc(n1)c2sc(cc2)C(=O)N[CH](CN)Cc3ccc(Cl)cc3Cl" 796 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1nccc(n1)c2ccc(s2)C(=O)N[C@@H](Cc3ccc(cc3Cl)Cl)CN" 796 SMILES "OpenEye OEToolkits" 1.5.0 "CNc1nccc(n1)c2ccc(s2)C(=O)NC(Cc3ccc(cc3Cl)Cl)CN" 796 InChI InChI 1.03 "InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1" 796 InChIKey InChI 1.03 HHOVRZGUSBMKKU-ZDUSSCGKSA-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 796 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide" 796 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-(2-methylaminopyrimidin-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 796 "Create component" 2006-05-23 RCSB 796 "Modify aromatic_flag" 2011-06-04 RCSB 796 "Modify descriptor" 2011-06-04 RCSB 796 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 796 _pdbx_chem_comp_synonyms.name "NOVARTIS 273796" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##