data_C4H # _chem_comp.id C4H _chem_comp.name "N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 409.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C4H _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 2DOO _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 C4H C1 C1 C 0 1 Y N N 29.607 45.804 33.471 -4.274 0.872 0.552 C1 C4H 1 C4H C2 C2 C 0 1 Y N N 28.845 44.683 32.942 -4.422 0.866 1.947 C2 C4H 2 C4H C3 C3 C 0 1 Y N N 30.205 46.953 32.694 -4.792 1.922 -0.235 C3 C4H 3 C4H N4 N4 N 0 1 N N N 30.124 47.132 31.146 -5.463 2.986 0.365 N4 C4H 4 C4H C5 C5 C 0 1 N N N 28.990 47.758 30.811 -4.710 4.202 0.031 C5 C4H 5 C4H C6 C6 C 0 1 N N N 30.306 46.135 30.487 -6.764 3.097 -0.306 C6 C4H 6 C4H C7 C7 C 0 1 Y N N 30.915 47.955 33.430 -4.624 1.889 -1.604 C7 C4H 7 C4H C8 C8 C 0 1 Y N N 31.068 47.915 34.845 -3.956 0.832 -2.213 C8 C4H 8 C4H C9 C9 C 0 1 Y N N 30.507 46.838 35.581 -3.452 -0.198 -1.478 C9 C4H 9 C4H C10 C10 C 0 1 Y N N 29.767 45.772 34.940 -3.602 -0.203 -0.081 C10 C4H 10 C4H C11 C11 C 0 1 Y N N 29.202 44.654 35.755 -3.091 -1.252 0.702 C11 C4H 11 C4H C12 C12 C 0 1 Y N N 28.468 43.606 35.107 -3.257 -1.227 2.053 C12 C4H 12 C4H C13 C13 C 0 1 Y N N 28.303 43.631 33.719 -3.919 -0.170 2.674 C13 C4H 13 C4H S14 S14 S 0 1 N N N 29.414 44.600 37.519 -2.250 -2.600 -0.061 S14 C4H 14 C4H N15 N15 N 0 1 N N N 30.832 44.408 37.977 -0.876 -1.994 -0.760 N15 C4H 15 C4H C16 C16 C 0 1 N N N 31.876 43.839 37.094 0.175 -1.410 0.077 C16 C4H 16 C4H C17 C17 C 0 1 N N N 32.527 42.566 37.758 1.469 -1.303 -0.731 C17 C4H 17 C4H C18 C18 C 0 1 N N N 33.055 42.931 39.222 2.567 -0.693 0.144 C18 C4H 18 C4H C19 C19 C 0 1 N N N 33.768 41.785 39.906 3.862 -0.586 -0.664 C19 C4H 19 C4H N20 N20 N 0 1 N N N 33.952 42.003 41.380 4.913 -0.002 0.173 N20 C4H 20 C4H C21 C21 C 0 1 N N N 33.167 41.130 42.308 6.148 0.190 -0.332 C21 C4H 21 C4H O22 O22 O 0 1 N N N 32.408 40.278 41.845 6.389 -0.122 -1.479 O22 C4H 22 C4H C23 C23 C 0 1 N N N 33.351 41.377 43.844 7.229 0.790 0.529 C23 C4H 23 C4H C24 C24 C 0 1 N N N 32.173 40.919 44.692 8.524 0.898 -0.279 C24 C4H 24 C4H S25 S25 S 0 1 N N N 30.676 41.952 44.806 9.825 1.621 0.757 S25 C4H 25 C4H O26 O26 O 0 1 N N N 28.558 43.507 38.101 -1.809 -3.432 1.003 O26 C4H 26 C4H O27 O27 O 0 1 N N N 29.009 45.908 38.076 -3.081 -3.012 -1.138 O27 C4H 27 C4H H2 H2 H 0 1 N N N 28.680 44.651 31.875 -4.933 1.679 2.442 H2 C4H 28 C4H H51 1H5 H 0 1 N N N 28.423 47.135 30.103 -5.198 5.067 0.481 H51 C4H 29 C4H H52 2H5 H 0 1 N N N 29.229 48.723 30.341 -3.693 4.117 0.416 H52 C4H 30 C4H H53 3H5 H 0 1 N N N 28.385 47.930 31.713 -4.679 4.325 -1.052 H53 C4H 31 C4H H61 1H6 H 0 1 N N N 29.473 45.434 30.645 -7.363 2.213 -0.088 H61 C4H 32 C4H H62 2H6 H 0 1 N N N 31.249 45.660 30.794 -7.284 3.986 0.053 H62 C4H 33 C4H H63 3H6 H 0 1 N N N 30.361 46.404 29.422 -6.612 3.176 -1.383 H63 C4H 34 C4H H7 H7 H 0 1 N N N 31.355 48.779 32.887 -5.016 2.693 -2.209 H7 C4H 35 C4H H8 H8 H 0 1 N N N 31.607 48.699 35.355 -3.836 0.827 -3.286 H8 C4H 36 C4H H9 H9 H 0 1 N N N 30.637 46.814 36.653 -2.937 -1.011 -1.969 H9 C4H 37 C4H H12 H12 H 0 1 N N N 28.044 42.801 35.689 -2.867 -2.036 2.652 H12 C4H 38 C4H H13 H13 H 0 1 N N N 27.755 42.837 33.233 -4.034 -0.171 3.748 H13 C4H 39 C4H H15 H15 H 0 1 N N N 31.159 45.321 38.221 -0.767 -2.027 -1.723 H15 C4H 40 C4H H161 1H16 H 0 0 N N N 32.658 44.596 36.933 -0.132 -0.417 0.406 H161 C4H 41 C4H H162 2H16 H 0 0 N N N 31.420 43.552 36.135 0.341 -2.045 0.948 H162 C4H 42 C4H H171 1H17 H 0 0 N N N 33.372 42.225 37.141 1.776 -2.296 -1.059 H171 C4H 43 C4H H172 2H17 H 0 0 N N N 31.775 41.767 37.830 1.303 -0.668 -1.601 H172 C4H 44 C4H H181 1H18 H 0 0 N N N 32.176 43.181 39.834 2.260 0.300 0.472 H181 C4H 45 C4H H182 2H18 H 0 0 N N N 33.760 43.770 39.133 2.733 -1.328 1.014 H182 C4H 46 C4H H191 1H19 H 0 0 N N N 34.769 41.703 39.457 4.169 -1.579 -0.993 H191 C4H 47 C4H H192 2H19 H 0 0 N N N 33.170 40.872 39.764 3.695 0.049 -1.535 H192 C4H 48 C4H H20 H20 H 0 1 N N N 34.575 42.704 41.728 4.720 0.248 1.090 H20 C4H 49 C4H H231 1H23 H 0 0 N N N 33.443 42.464 43.985 6.922 1.783 0.857 H231 C4H 50 C4H H232 2H23 H 0 0 N N N 34.242 40.822 44.173 7.395 0.155 1.399 H232 C4H 51 C4H H241 1H24 H 0 0 N N N 32.572 40.927 45.717 8.831 -0.095 -0.607 H241 C4H 52 C4H H242 2H24 H 0 0 N N N 31.848 39.957 44.269 8.357 1.533 -1.149 H242 C4H 53 C4H H25 H25 H 0 1 N N N 30.413 42.198 46.055 10.846 1.626 -0.119 H25 C4H 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 C4H C1 C2 SING Y N 1 C4H C1 C3 DOUB Y N 2 C4H C1 C10 SING Y N 3 C4H C2 C13 DOUB Y N 4 C4H C2 H2 SING N N 5 C4H C3 N4 SING N N 6 C4H C3 C7 SING Y N 7 C4H N4 C5 SING N N 8 C4H N4 C6 SING N N 9 C4H C5 H51 SING N N 10 C4H C5 H52 SING N N 11 C4H C5 H53 SING N N 12 C4H C6 H61 SING N N 13 C4H C6 H62 SING N N 14 C4H C6 H63 SING N N 15 C4H C7 C8 DOUB Y N 16 C4H C7 H7 SING N N 17 C4H C8 C9 SING Y N 18 C4H C8 H8 SING N N 19 C4H C9 C10 DOUB Y N 20 C4H C9 H9 SING N N 21 C4H C10 C11 SING Y N 22 C4H C11 C12 DOUB Y N 23 C4H C11 S14 SING N N 24 C4H C12 C13 SING Y N 25 C4H C12 H12 SING N N 26 C4H C13 H13 SING N N 27 C4H S14 N15 SING N N 28 C4H S14 O26 DOUB N N 29 C4H S14 O27 DOUB N N 30 C4H N15 C16 SING N N 31 C4H N15 H15 SING N N 32 C4H C16 C17 SING N N 33 C4H C16 H161 SING N N 34 C4H C16 H162 SING N N 35 C4H C17 C18 SING N N 36 C4H C17 H171 SING N N 37 C4H C17 H172 SING N N 38 C4H C18 C19 SING N N 39 C4H C18 H181 SING N N 40 C4H C18 H182 SING N N 41 C4H C19 N20 SING N N 42 C4H C19 H191 SING N N 43 C4H C19 H192 SING N N 44 C4H N20 C21 SING N N 45 C4H N20 H20 SING N N 46 C4H C21 O22 DOUB N N 47 C4H C21 C23 SING N N 48 C4H C23 C24 SING N N 49 C4H C23 H231 SING N N 50 C4H C23 H232 SING N N 51 C4H C24 S25 SING N N 52 C4H C24 H241 SING N N 53 C4H C24 H242 SING N N 54 C4H S25 H25 SING N N 55 # # 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 C4H SMILES ACDLabs 10.04 "O=C(NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)CCS" C4H SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)CCS" C4H SMILES CACTVS 3.341 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)CCS" C4H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)CCS" C4H SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)CCS" C4H InChI InChI 1.03 "InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)" C4H InChIKey InChI 1.03 XPCVYJATJSZGJU-UHFFFAOYSA-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 C4H "SYSTEMATIC NAME" ACDLabs 10.04 "N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]-3-sulfanylpropanamide" C4H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]butyl]-3-sulfanyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C4H "Create component" 2005-03-18 RCSB C4H "Modify descriptor" 2011-06-04 RCSB C4H "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C4H _pdbx_chem_comp_synonyms.name "N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##