data_RRQ # _chem_comp.id RRQ _chem_comp.name "4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H41 Cl N4 O6 S2" _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 2017-01-26 _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 689.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RRQ _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 5ML4 _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 RRQ CBT C1 C 0 1 N N N -15.073 33.712 3.961 5.820 -2.792 1.889 CBT RRQ 1 RRQ NBP N1 N 0 1 N N N -15.350 33.664 2.509 4.733 -3.541 1.254 NBP RRQ 2 RRQ CBL C2 C 0 1 Y N N -16.498 33.108 2.075 4.031 -2.982 0.195 CBL RRQ 3 RRQ CBK C3 C 0 1 Y N N -17.197 32.167 2.842 4.261 -1.664 -0.178 CBK RRQ 4 RRQ CBM C4 C 0 1 Y N N -16.978 33.497 0.809 3.087 -3.748 -0.509 CBM RRQ 5 RRQ CBQ C5 C 0 1 N N N -16.326 34.456 -0.022 2.836 -5.149 -0.128 CBQ RRQ 6 RRQ OBS O1 O 0 1 N N N -16.768 34.758 -1.158 3.358 -5.610 0.868 OBS RRQ 7 RRQ OBR O2 O 0 1 N N N -15.317 35.082 0.373 2.028 -5.918 -0.883 OBR RRQ 8 RRQ CBN C6 C 0 1 Y N N -18.172 32.901 0.384 2.387 -3.173 -1.573 CBN RRQ 9 RRQ CBO C7 C 0 1 Y N N -18.870 31.957 1.146 2.627 -1.862 -1.924 CBO RRQ 10 RRQ CBJ C8 C 0 1 Y N N -18.389 31.584 2.399 3.562 -1.111 -1.231 CBJ RRQ 11 RRQ CBB C9 C 0 1 N N N -19.040 30.658 3.209 3.813 0.321 -1.626 CBB RRQ 12 RRQ NAA N2 N 0 1 N N N -20.421 31.176 3.452 3.029 1.210 -0.765 NAA RRQ 13 RRQ CBC C10 C 0 1 N N N -20.632 31.609 4.850 3.551 1.609 0.545 CBC RRQ 14 RRQ CBD C11 C 0 1 N N N -21.475 32.899 4.842 4.450 2.836 0.384 CBD RRQ 15 RRQ CBE C12 C 0 1 N N N -20.829 33.937 3.934 5.701 2.454 -0.411 CBE RRQ 16 RRQ CBF C13 C 0 1 N N N -21.753 35.166 4.010 6.625 3.669 -0.516 CBF RRQ 17 RRQ NBG N3 N 0 1 N N N -21.807 35.698 5.380 6.997 4.121 0.830 NBG RRQ 18 RRQ CBH C14 C 0 1 N N N -22.414 34.699 6.276 5.816 4.539 1.596 CBH RRQ 19 RRQ CBI C15 C 0 1 N N N -21.589 33.423 6.283 4.868 3.349 1.764 CBI RRQ 20 RRQ SAB S1 S 0 1 N N N -21.732 30.151 2.920 1.554 1.764 -1.272 SAB RRQ 21 RRQ OAC O3 O 0 1 N N N -21.452 29.678 1.505 1.387 3.051 -0.692 OAC RRQ 22 RRQ OAD O4 O 0 1 N N N -22.992 30.947 2.933 1.497 1.531 -2.673 OAD RRQ 23 RRQ CAE C16 C 0 1 Y N N -21.914 28.703 3.987 0.329 0.727 -0.545 CAE RRQ 24 RRQ CAJ C17 C 0 1 Y N N -20.984 27.700 3.873 -0.188 1.037 0.699 CAJ RRQ 25 RRQ CAI C18 C 0 1 Y N N -21.088 26.586 4.651 -1.149 0.223 1.270 CAI RRQ 26 RRQ CAF C19 C 0 1 Y N N -22.959 28.589 4.910 -0.119 -0.393 -1.220 CAF RRQ 27 RRQ CAG C20 C 0 1 Y N N -23.060 27.459 5.705 -1.079 -1.206 -0.650 CAG RRQ 28 RRQ CAH C21 C 0 1 Y N N -22.119 26.459 5.562 -1.593 -0.900 0.597 CAH RRQ 29 RRQ SAK S2 S 0 1 N N N -22.192 25.051 6.490 -2.817 -1.937 1.324 SAK RRQ 30 RRQ OAL O5 O 0 1 N N N -23.059 25.362 7.682 -2.558 -3.253 0.856 OAL RRQ 31 RRQ OAM O6 O 0 1 N N N -20.799 24.621 6.973 -2.862 -1.598 2.704 OAM RRQ 32 RRQ NAN N4 N 0 1 N N N -22.951 23.579 5.639 -4.279 -1.492 0.686 NAN RRQ 33 RRQ CAQ C22 C 0 1 N N N -24.159 23.728 4.783 -4.689 -1.998 -0.627 CAQ RRQ 34 RRQ CAR C23 C 0 1 N N N -24.708 22.375 4.421 -4.784 -0.837 -1.632 CAR RRQ 35 RRQ CAS C24 C 0 1 N N N -25.579 22.723 3.216 -6.247 -0.793 -2.119 CAS RRQ 36 RRQ CAT C25 C 0 1 N N N -24.987 23.941 2.568 -7.046 -1.477 -0.982 CAT RRQ 37 RRQ CAU C26 C 0 1 N N N -23.874 24.421 3.442 -6.098 -2.620 -0.537 CAU RRQ 38 RRQ CAO C27 C 0 1 N N N -21.940 22.615 5.116 -5.162 -0.594 1.433 CAO RRQ 39 RRQ CAP C28 C 0 1 Y N N -21.869 21.539 6.023 -4.895 0.831 1.022 CAP RRQ 40 RRQ CAV C29 C 0 1 Y N N -21.206 20.364 5.687 -3.853 1.533 1.599 CAV RRQ 41 RRQ CAW C30 C 0 1 Y N N -21.129 19.329 6.608 -3.608 2.840 1.222 CAW RRQ 42 RRQ CAX C31 C 0 1 Y N N -21.704 19.495 7.861 -4.404 3.445 0.266 CAX RRQ 43 RRQ CL CL1 CL 0 0 N N N -21.661 18.283 9.011 -4.096 5.086 -0.209 CL RRQ 44 RRQ CAY C32 C 0 1 Y N N -22.348 20.662 8.215 -5.446 2.742 -0.311 CAY RRQ 45 RRQ CAZ C33 C 0 1 Y N N -22.426 21.670 7.300 -5.688 1.433 0.063 CAZ RRQ 46 RRQ H1 H1 H 0 1 N N N -14.100 34.196 4.133 6.250 -3.387 2.695 H1 RRQ 47 RRQ H2 H2 H 0 1 N N N -15.863 34.287 4.466 6.590 -2.571 1.150 H2 RRQ 48 RRQ H3 H3 H 0 1 N N N -15.050 32.689 4.364 5.429 -1.859 2.296 H3 RRQ 49 RRQ H4 H4 H 0 1 N N N -14.601 33.155 2.086 4.505 -4.428 1.573 H4 RRQ 50 RRQ H5 H5 H 0 1 N N N -16.803 31.882 3.806 4.989 -1.072 0.357 H5 RRQ 51 RRQ H6 H6 H 0 1 N N N -15.051 35.707 -0.291 1.894 -6.831 -0.593 H6 RRQ 52 RRQ H7 H7 H 0 1 N N N -18.573 33.183 -0.578 1.660 -3.755 -2.120 H7 RRQ 53 RRQ H8 H8 H 0 1 N N N -19.780 31.519 0.763 2.085 -1.419 -2.747 H8 RRQ 54 RRQ H9 H9 H 0 1 N N N -19.087 29.682 2.703 4.873 0.549 -1.514 H9 RRQ 55 RRQ H10 H10 H 0 1 N N N -18.505 30.550 4.164 3.519 0.469 -2.665 H10 RRQ 56 RRQ H11 H11 H 0 1 N N N -21.163 30.822 5.406 2.721 1.851 1.208 H11 RRQ 57 RRQ H12 H12 H 0 1 N N N -19.661 31.804 5.328 4.129 0.789 0.970 H12 RRQ 58 RRQ H13 H13 H 0 1 N N N -22.482 32.666 4.465 3.906 3.619 -0.146 H13 RRQ 59 RRQ H14 H14 H 0 1 N N N -20.768 33.563 2.901 6.223 1.644 0.100 H14 RRQ 60 RRQ H15 H15 H 0 1 N N N -19.820 34.189 4.292 5.413 2.128 -1.410 H15 RRQ 61 RRQ H16 H16 H 0 1 N N N -21.371 35.946 3.335 7.523 3.396 -1.069 H16 RRQ 62 RRQ H17 H17 H 0 1 N N N -22.766 34.875 3.697 6.108 4.474 -1.039 H17 RRQ 63 RRQ H18 H18 H 0 1 N N N -20.880 35.906 5.693 7.512 3.406 1.322 H18 RRQ 64 RRQ H20 H20 H 0 1 N N N -22.459 35.107 7.296 6.127 4.898 2.577 H20 RRQ 65 RRQ H21 H21 H 0 1 N N N -23.432 34.471 5.927 5.302 5.339 1.063 H21 RRQ 66 RRQ H22 H22 H 0 1 N N N -22.081 32.668 6.913 3.984 3.664 2.319 H22 RRQ 67 RRQ H23 H23 H 0 1 N N N -20.585 33.634 6.680 5.377 2.554 2.309 H23 RRQ 68 RRQ H24 H24 H 0 1 N N N -20.171 27.793 3.168 0.158 1.914 1.225 H24 RRQ 69 RRQ H25 H25 H 0 1 N N N -20.358 25.796 4.555 -1.553 0.465 2.242 H25 RRQ 70 RRQ H26 H26 H 0 1 N N N -23.687 29.382 5.003 0.282 -0.632 -2.194 H26 RRQ 71 RRQ H27 H27 H 0 1 N N N -23.860 27.362 6.424 -1.429 -2.081 -1.178 H27 RRQ 72 RRQ H28 H28 H 0 1 N N N -24.927 24.300 5.325 -3.974 -2.741 -0.980 H28 RRQ 73 RRQ H29 H29 H 0 1 N N N -25.305 21.949 5.241 -4.525 0.102 -1.144 H29 RRQ 74 RRQ H30 H30 H 0 1 N N N -23.905 21.673 4.149 -4.115 -1.016 -2.474 H30 RRQ 75 RRQ H31 H31 H 0 1 N N N -26.607 22.935 3.544 -6.575 0.238 -2.249 H31 RRQ 76 RRQ H32 H32 H 0 1 N N N -25.587 21.885 2.504 -6.356 -1.348 -3.051 H32 RRQ 77 RRQ H33 H33 H 0 1 N N N -24.598 23.684 1.572 -7.223 -0.782 -0.162 H33 RRQ 78 RRQ H34 H34 H 0 1 N N N -25.753 24.725 2.472 -7.986 -1.880 -1.358 H34 RRQ 79 RRQ H35 H35 H 0 1 N N N -22.897 24.116 3.040 -6.183 -3.471 -1.213 H35 RRQ 80 RRQ H36 H36 H 0 1 N N N -23.901 25.515 3.550 -6.317 -2.921 0.487 H36 RRQ 81 RRQ H37 H37 H 0 1 N N N -22.247 22.250 4.125 -6.201 -0.845 1.220 H37 RRQ 82 RRQ H38 H38 H 0 1 N N N -20.959 23.106 5.038 -4.974 -0.705 2.501 H38 RRQ 83 RRQ H39 H39 H 0 1 N N N -20.753 20.257 4.713 -3.232 1.060 2.345 H39 RRQ 84 RRQ H40 H40 H 0 1 N N N -20.628 18.406 6.354 -2.794 3.388 1.673 H40 RRQ 85 RRQ H41 H41 H 0 1 N N N -22.782 20.775 9.197 -6.069 3.214 -1.057 H41 RRQ 86 RRQ H42 H42 H 0 1 N N N -22.928 22.588 7.566 -6.498 0.883 -0.391 H42 RRQ 87 # 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 RRQ OBS CBQ DOUB N N 1 RRQ CBQ OBR SING N N 2 RRQ CBQ CBM SING N N 3 RRQ CBN CBM DOUB Y N 4 RRQ CBN CBO SING Y N 5 RRQ CBM CBL SING Y N 6 RRQ CBO CBJ DOUB Y N 7 RRQ OAC SAB DOUB N N 8 RRQ CBL NBP SING N N 9 RRQ CBL CBK DOUB Y N 10 RRQ CBJ CBK SING Y N 11 RRQ CBJ CBB SING N N 12 RRQ NBP CBT SING N N 13 RRQ CAT CAS SING N N 14 RRQ CAT CAU SING N N 15 RRQ SAB OAD DOUB N N 16 RRQ SAB NAA SING N N 17 RRQ SAB CAE SING N N 18 RRQ CBB NAA SING N N 19 RRQ CAS CAR SING N N 20 RRQ CAU CAQ SING N N 21 RRQ NAA CBC SING N N 22 RRQ CAJ CAE DOUB Y N 23 RRQ CAJ CAI SING Y N 24 RRQ CBE CBF SING N N 25 RRQ CBE CBD SING N N 26 RRQ CAE CAF SING Y N 27 RRQ CBF NBG SING N N 28 RRQ CAR CAQ SING N N 29 RRQ CAI CAH DOUB Y N 30 RRQ CAQ NAN SING N N 31 RRQ CBD CBC SING N N 32 RRQ CBD CBI SING N N 33 RRQ CAF CAG DOUB Y N 34 RRQ CAO NAN SING N N 35 RRQ CAO CAP SING N N 36 RRQ NBG CBH SING N N 37 RRQ CAH CAG SING Y N 38 RRQ CAH SAK SING N N 39 RRQ NAN SAK SING N N 40 RRQ CAV CAP DOUB Y N 41 RRQ CAV CAW SING Y N 42 RRQ CAP CAZ SING Y N 43 RRQ CBH CBI SING N N 44 RRQ SAK OAM DOUB N N 45 RRQ SAK OAL DOUB N N 46 RRQ CAW CAX DOUB Y N 47 RRQ CAZ CAY DOUB Y N 48 RRQ CAX CAY SING Y N 49 RRQ CAX CL SING N N 50 RRQ CBT H1 SING N N 51 RRQ CBT H2 SING N N 52 RRQ CBT H3 SING N N 53 RRQ NBP H4 SING N N 54 RRQ CBK H5 SING N N 55 RRQ OBR H6 SING N N 56 RRQ CBN H7 SING N N 57 RRQ CBO H8 SING N N 58 RRQ CBB H9 SING N N 59 RRQ CBB H10 SING N N 60 RRQ CBC H11 SING N N 61 RRQ CBC H12 SING N N 62 RRQ CBD H13 SING N N 63 RRQ CBE H14 SING N N 64 RRQ CBE H15 SING N N 65 RRQ CBF H16 SING N N 66 RRQ CBF H17 SING N N 67 RRQ NBG H18 SING N N 68 RRQ CBH H20 SING N N 69 RRQ CBH H21 SING N N 70 RRQ CBI H22 SING N N 71 RRQ CBI H23 SING N N 72 RRQ CAJ H24 SING N N 73 RRQ CAI H25 SING N N 74 RRQ CAF H26 SING N N 75 RRQ CAG H27 SING N N 76 RRQ CAQ H28 SING N N 77 RRQ CAR H29 SING N N 78 RRQ CAR H30 SING N N 79 RRQ CAS H31 SING N N 80 RRQ CAS H32 SING N N 81 RRQ CAT H33 SING N N 82 RRQ CAT H34 SING N N 83 RRQ CAU H35 SING N N 84 RRQ CAU H36 SING N N 85 RRQ CAO H37 SING N N 86 RRQ CAO H38 SING N N 87 RRQ CAV H39 SING N N 88 RRQ CAW H40 SING N N 89 RRQ CAY H41 SING N N 90 RRQ CAZ H42 SING N N 91 # 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 RRQ InChI InChI 1.03 "InChI=1S/C33H41ClN4O6S2/c1-35-32-20-26(8-15-31(32)33(39)40)22-37(21-25-16-18-36-19-17-25)45(41,42)29-11-13-30(14-12-29)46(43,44)38(28-4-2-3-5-28)23-24-6-9-27(34)10-7-24/h6-15,20,25,28,35-36H,2-5,16-19,21-23H2,1H3,(H,39,40)" RRQ InChIKey InChI 1.03 AAUHXDBDDJEFRE-UHFFFAOYSA-N RRQ SMILES_CANONICAL CACTVS 3.385 "CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O" RRQ SMILES CACTVS 3.385 "CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O" RRQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1cc(ccc1C(=O)O)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5" RRQ SMILES "OpenEye OEToolkits" 2.0.6 "CNc1cc(ccc1C(=O)O)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5" # 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 RRQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RRQ "Create component" 2016-12-06 RCSB RRQ "Initial release" 2017-02-01 RCSB #