data_4QQ # _chem_comp.id 4QQ _chem_comp.name "4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _chem_comp.pdbx_modified_date 2016-12-09 _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 428.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QQ _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 1ETT _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 4QQ S S S 0 1 N N N -36.726 -31.849 45.493 -0.187 2.093 0.050 S 4QQ 1 4QQ O1S O1S O 0 1 N N N -37.567 -33.038 45.963 0.473 1.777 -1.168 O1S 4QQ 2 4QQ O2S O2S O 0 1 N N N -35.293 -32.231 45.603 0.020 3.311 0.753 O2S 4QQ 3 4QQ C1 C1 C 0 1 Y N N -37.037 -30.417 46.625 -1.915 1.996 -0.280 C1 4QQ 4 4QQ C2 C2 C 0 1 Y N N -36.041 -29.509 46.962 -2.810 2.693 0.511 C2 4QQ 5 4QQ C3 C3 C 0 1 Y N N -36.370 -28.355 47.705 -4.165 2.617 0.252 C3 4QQ 6 4QQ C4 C4 C 0 1 Y N N -37.649 -28.180 48.199 -4.627 1.845 -0.798 C4 4QQ 7 4QQ C5 C5 C 0 1 Y N N -38.624 -29.129 47.920 -3.732 1.149 -1.589 C5 4QQ 8 4QQ C6 C6 C 0 1 Y N N -38.321 -30.226 47.123 -2.376 1.229 -1.333 C6 4QQ 9 4QQ C C C 0 1 N N N -37.991 -27.002 49.112 -6.105 1.762 -1.079 C 4QQ 10 4QQ N1 N1 N 0 1 N N N -36.190 -28.353 43.218 -1.740 -2.247 0.706 N1 4QQ 11 4QQ C21 C21 C 0 1 N N N -34.819 -28.722 42.961 -3.022 -2.793 1.173 C21 4QQ 12 4QQ C31 C31 C 0 1 N N N -34.098 -28.040 44.082 -3.870 -3.169 -0.046 C31 4QQ 13 4QQ C41 C41 C 0 1 N N N -34.173 -26.580 43.828 -3.073 -4.118 -0.944 C41 4QQ 14 4QQ C51 C51 C 0 1 N N N -35.608 -26.261 44.044 -1.806 -3.413 -1.436 C51 4QQ 15 4QQ C61 C61 C 0 1 N N N -36.402 -26.949 42.993 -0.935 -3.039 -0.233 C61 4QQ 16 4QQ N N N 0 1 N N N -37.390 -31.625 43.984 0.179 0.874 1.110 N 4QQ 17 4QQ CA CA C 0 1 N N S -36.788 -30.676 43.080 0.035 -0.524 0.695 CA 4QQ 18 4QQ C7 C7 C 0 1 N N N -37.185 -29.217 43.364 -1.313 -1.040 1.128 C7 4QQ 19 4QQ O O O 0 1 N N N -38.326 -28.870 43.761 -2.015 -0.369 1.855 O 4QQ 20 4QQ CB CB C 0 1 N N N -37.031 -31.044 41.614 1.135 -1.365 1.346 CB 4QQ 21 4QQ CG CG C 0 1 Y N N -38.457 -30.817 41.157 2.478 -0.934 0.814 CG 4QQ 22 4QQ CD1 CD1 C 0 1 Y N N -38.813 -29.639 40.540 3.184 0.068 1.455 CD1 4QQ 23 4QQ CD2 CD2 C 0 1 Y N N -39.413 -31.756 41.442 3.002 -1.546 -0.310 CD2 4QQ 24 4QQ CE1 CE1 C 0 1 Y N N -40.127 -29.415 40.187 4.414 0.467 0.973 CE1 4QQ 25 4QQ CE2 CE2 C 0 1 Y N N -40.717 -31.523 41.079 4.231 -1.157 -0.802 CE2 4QQ 26 4QQ CZ CZ C 0 1 Y N N -41.102 -30.345 40.460 4.945 -0.143 -0.163 CZ 4QQ 27 4QQ CF CF C 0 1 N N N -42.447 -30.128 40.158 6.264 0.280 -0.686 CF 4QQ 28 4QQ NG1 NG1 N 0 1 N N N -43.271 -31.183 40.091 6.931 1.224 -0.084 NG1 4QQ 29 4QQ NG2 NG2 N 0 1 N N N -42.901 -28.879 39.954 6.786 -0.324 -1.808 NG2 4QQ 30 4QQ H3 H3 H 0 1 N N N -35.020 -29.685 46.657 -2.449 3.296 1.332 H3 4QQ 31 4QQ H4 H4 H 0 1 N N N -35.617 -27.603 47.889 -4.864 3.161 0.871 H4 4QQ 32 4QQ H5 H5 H 0 1 N N N -39.619 -29.014 48.323 -4.092 0.546 -2.409 H5 4QQ 33 4QQ H6 H6 H 0 1 N N N -39.095 -30.941 46.887 -1.676 0.688 -1.953 H6 4QQ 34 4QQ H7 H7 H 0 1 N N N -38.346 -26.157 48.504 -6.387 2.552 -1.775 H7 4QQ 35 4QQ H8 H8 H 0 1 N N N -38.779 -27.302 49.818 -6.337 0.791 -1.518 H8 4QQ 36 4QQ H9 H9 H 0 1 N N N -37.094 -26.699 49.672 -6.659 1.882 -0.148 H9 4QQ 37 4QQ H10 H10 H 0 1 N N N -34.684 -29.813 43.004 -2.842 -3.679 1.781 H10 4QQ 38 4QQ H11 H11 H 0 1 N N N -34.481 -28.349 41.983 -3.545 -2.042 1.764 H11 4QQ 39 4QQ H12 H12 H 0 1 N N N -34.579 -28.281 45.041 -4.783 -3.664 0.285 H12 4QQ 40 4QQ H13 H13 H 0 1 N N N -33.047 -28.365 44.107 -4.125 -2.269 -0.604 H13 4QQ 41 4QQ H14 H14 H 0 1 N N N -33.537 -26.025 44.534 -2.796 -5.008 -0.378 H14 4QQ 42 4QQ H15 H15 H 0 1 N N N -33.869 -26.345 42.797 -3.683 -4.407 -1.800 H15 4QQ 43 4QQ H16 H16 H 0 1 N N N -35.922 -26.613 45.038 -1.251 -4.081 -2.095 H16 4QQ 44 4QQ H17 H17 H 0 1 N N N -35.762 -25.174 43.975 -2.081 -2.510 -1.981 H17 4QQ 45 4QQ H18 H18 H 0 1 N N N -36.048 -26.661 41.992 -0.081 -2.451 -0.570 H18 4QQ 46 4QQ H19 H19 H 0 1 N N N -37.469 -26.700 43.091 -0.585 -3.946 0.260 H19 4QQ 47 4QQ H20 H20 H 0 1 N N N -35.700 -30.730 43.232 0.119 -0.592 -0.389 H20 4QQ 48 4QQ H21 H21 H 0 1 N N N -36.364 -30.433 40.988 1.110 -1.222 2.427 H21 4QQ 49 4QQ H22 H22 H 0 1 N N N -36.788 -32.108 41.478 0.973 -2.417 1.115 H22 4QQ 50 4QQ H23 H23 H 0 1 N N N -38.063 -28.890 40.332 2.771 0.540 2.335 H23 4QQ 51 4QQ H24 H24 H 0 1 N N N -39.144 -32.671 41.948 2.448 -2.331 -0.804 H24 4QQ 52 4QQ H25 H25 H 0 1 N N N -40.394 -28.495 39.688 4.964 1.250 1.474 H25 4QQ 53 4QQ H26 H26 H 0 1 N N N -41.462 -32.278 41.282 4.639 -1.636 -1.679 H26 4QQ 54 4QQ HG12 HG12 H 0 0 N N N -44.210 -30.912 39.880 7.795 1.501 -0.427 HG12 4QQ 55 4QQ HG22 HG22 H 0 0 N N N -43.868 -28.726 39.748 6.290 -1.027 -2.256 HG22 4QQ 56 4QQ HG21 HG21 H 0 0 N N N -42.272 -28.103 40.008 7.651 -0.047 -2.151 HG21 4QQ 57 4QQ H H H 0 1 N N N -37.377 -32.513 43.525 0.488 1.085 2.004 H 4QQ 58 # 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 4QQ S O1S DOUB N N 1 4QQ S O2S DOUB N N 2 4QQ S C1 SING N N 3 4QQ S N SING N N 4 4QQ C1 C2 DOUB Y N 5 4QQ C1 C6 SING Y N 6 4QQ C2 C3 SING Y N 7 4QQ C3 C4 DOUB Y N 8 4QQ C4 C5 SING Y N 9 4QQ C4 C SING N N 10 4QQ C5 C6 DOUB Y N 11 4QQ N1 C21 SING N N 12 4QQ N1 C61 SING N N 13 4QQ N1 C7 SING N N 14 4QQ C21 C31 SING N N 15 4QQ C31 C41 SING N N 16 4QQ C41 C51 SING N N 17 4QQ C51 C61 SING N N 18 4QQ N CA SING N N 19 4QQ CA C7 SING N N 20 4QQ CA CB SING N N 21 4QQ C7 O DOUB N N 22 4QQ CB CG SING N N 23 4QQ CG CD1 DOUB Y N 24 4QQ CG CD2 SING Y N 25 4QQ CD1 CE1 SING Y N 26 4QQ CD2 CE2 DOUB Y N 27 4QQ CE1 CZ DOUB Y N 28 4QQ CE2 CZ SING Y N 29 4QQ CZ CF SING N N 30 4QQ CF NG1 DOUB N N 31 4QQ CF NG2 SING N N 32 4QQ C2 H3 SING N N 33 4QQ C3 H4 SING N N 34 4QQ C5 H5 SING N N 35 4QQ C6 H6 SING N N 36 4QQ C H7 SING N N 37 4QQ C H8 SING N N 38 4QQ C H9 SING N N 39 4QQ C21 H10 SING N N 40 4QQ C21 H11 SING N N 41 4QQ C31 H12 SING N N 42 4QQ C31 H13 SING N N 43 4QQ C41 H14 SING N N 44 4QQ C41 H15 SING N N 45 4QQ C51 H16 SING N N 46 4QQ C51 H17 SING N N 47 4QQ C61 H18 SING N N 48 4QQ C61 H19 SING N N 49 4QQ N H SING N N 50 4QQ CA H20 SING N N 51 4QQ CB H21 SING N N 52 4QQ CB H22 SING N N 53 4QQ CD1 H23 SING N N 54 4QQ CD2 H24 SING N N 55 4QQ CE1 H25 SING N N 56 4QQ CE2 H26 SING N N 57 4QQ NG1 HG12 SING N N 58 4QQ NG2 HG22 SING N N 59 4QQ NG2 HG21 SING N N 60 # 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 4QQ SMILES ACDLabs 12.01 "S(=O)(=O)(c1ccc(cc1)C)NC(C(N2CCCCC2)=O)Cc3ccc(cc3)\C(=N)N" 4QQ InChI InChI 1.03 "InChI=1S/C22H28N4O3S/c1-16-5-11-19(12-6-16)30(28,29)25-20(22(27)26-13-3-2-4-14-26)15-17-7-9-18(10-8-17)21(23)24/h5-12,20,25H,2-4,13-15H2,1H3,(H3,23,24)/t20-/m0/s1" 4QQ InChIKey InChI 1.03 PMAVBGMUJOOBHN-FQEVSTJZSA-N 4QQ SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3" 4QQ SMILES CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3" 4QQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1ccc(cc1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)/N" 4QQ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3" # 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 4QQ "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide" 4QQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxidanylidene-3-piperidin-1-yl-propyl]benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4QQ "Create component" 2016-12-06 RCSB 4QQ "Initial release" 2016-12-14 RCSB #