data_8RQ # _chem_comp.id 8RQ _chem_comp.name "~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H46 Cl N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-28 _chem_comp.pdbx_modified_date 2017-05-05 _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 664.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8RQ _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 5NAL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8RQ CBJ C1 C 0 1 N N N -17.420 2.409 -13.016 1.558 -3.288 -0.275 CBJ 8RQ 1 8RQ CBK C2 C 0 1 N N N -16.666 2.487 -11.749 1.340 -4.448 0.698 CBK 8RQ 2 8RQ CBL C3 C 0 1 N N N -15.224 2.044 -11.917 1.965 -5.721 0.122 CBL 8RQ 3 8RQ CBM C4 C 0 1 N N N -14.524 2.753 -13.037 3.466 -5.503 -0.084 CBM 8RQ 4 8RQ CBN C5 C 0 1 N N N -15.187 2.372 -14.307 3.684 -4.343 -1.057 CBN 8RQ 5 8RQ CBO C6 C 0 1 N N N -16.624 2.861 -14.266 3.058 -3.070 -0.481 CBO 8RQ 6 8RQ CBP C7 C 0 1 N N N -17.283 2.252 -15.497 3.276 -1.910 -1.454 CBP 8RQ 7 8RQ NBQ N1 N 0 1 N N N -18.735 2.523 -15.547 2.834 -0.660 -0.830 NBQ 8RQ 8 8RQ CBA C8 C 0 1 N N N -19.547 1.357 -15.956 3.510 -0.160 0.369 CBA 8RQ 9 8RQ CBB C9 C 0 1 N N N -19.109 0.861 -17.324 4.741 0.651 -0.040 CBB 8RQ 10 8RQ CBC C10 C 0 1 N N N -18.554 -0.557 -17.276 5.448 1.173 1.212 CBC 8RQ 11 8RQ CBD C11 C 0 1 N N N -19.515 -1.751 -17.633 6.660 1.973 0.809 CBD 8RQ 12 8RQ CBE C12 C 0 1 N N N -20.778 -1.671 -18.527 6.571 3.306 0.676 CBE 8RQ 13 8RQ CBF C13 C 0 1 N N N -21.321 -0.416 -19.178 5.286 4.014 1.022 CBF 8RQ 14 8RQ OBG O1 O 0 1 N N N -21.493 -2.801 -18.757 7.633 4.013 0.233 OBG 8RQ 15 8RQ CBH C14 C 0 1 N N N -19.269 -3.168 -17.037 7.894 1.317 0.570 CBH 8RQ 16 8RQ NBI N2 N 0 1 N N N -18.141 -3.509 -16.400 7.954 0.019 0.589 NBI 8RQ 17 8RQ CBR C15 C 0 1 N N N -18.004 -4.921 -15.967 9.229 -0.658 0.342 CBR 8RQ 18 8RQ SAG S1 S 0 1 N N N -19.032 4.072 -16.363 1.569 0.187 -1.481 SAG 8RQ 19 8RQ OAI O2 O 0 1 N N N -17.793 4.932 -16.425 1.769 1.547 -1.121 OAI 8RQ 20 8RQ OAJ O3 O 0 1 N N N -19.585 3.829 -17.742 1.443 -0.250 -2.828 OAJ 8RQ 21 8RQ CAF C16 C 0 1 Y N N -20.156 4.874 -15.376 0.107 -0.337 -0.649 CAF 8RQ 22 8RQ CAE C17 C 0 1 Y N N -19.751 5.821 -14.426 -0.268 0.266 0.537 CAE 8RQ 23 8RQ CAD C18 C 0 1 Y N N -20.691 6.471 -13.626 -1.414 -0.145 1.190 CAD 8RQ 24 8RQ CAA C19 C 0 1 Y N N -21.498 4.544 -15.495 -0.669 -1.347 -1.186 CAA 8RQ 25 8RQ CAB C20 C 0 1 Y N N -22.440 5.201 -14.691 -1.816 -1.759 -0.533 CAB 8RQ 26 8RQ CAC C21 C 0 1 Y N N -22.043 6.150 -13.752 -2.187 -1.160 0.656 CAC 8RQ 27 8RQ SAH S2 S 0 1 N N N -23.250 6.932 -12.794 -3.649 -1.684 1.488 SAH 8RQ 28 8RQ OAK O4 O 0 1 N N N -22.502 7.617 -11.669 -3.829 -3.055 1.159 OAK 8RQ 29 8RQ OAL O5 O 0 1 N N N -24.248 5.908 -12.265 -3.542 -1.213 2.824 OAL 8RQ 30 8RQ NAO N3 N 0 1 N N N -24.075 8.117 -13.613 -4.920 -0.870 0.806 NAO 8RQ 31 8RQ CAP C22 C 0 1 N N N -23.226 9.034 -14.404 -5.515 -1.354 -0.442 CAP 8RQ 32 8RQ CAV C23 C 0 1 N N N -23.914 10.395 -14.478 -5.303 -0.321 -1.562 CAV 8RQ 33 8RQ CAW C24 C 0 1 N N N -23.718 10.790 -15.947 -6.707 0.111 -2.035 CAW 8RQ 34 8RQ CAX C25 C 0 1 N N N -22.669 9.907 -16.490 -7.624 -0.189 -0.824 CAX 8RQ 35 8RQ CAY C26 C 0 1 N N N -22.922 8.604 -15.819 -7.040 -1.515 -0.272 CAY 8RQ 36 8RQ CAN C27 C 0 1 N N N -25.409 7.763 -14.158 -5.449 0.335 1.451 CAN 8RQ 37 8RQ CAM C28 C 0 1 Y N N -26.341 8.252 -13.167 -4.739 1.548 0.908 CAM 8RQ 38 8RQ CAQ C29 C 0 1 Y N N -27.701 8.199 -13.460 -3.550 1.966 1.477 CAQ 8RQ 39 8RQ CAR C30 C 0 1 Y N N -28.669 8.658 -12.551 -2.899 3.078 0.980 CAR 8RQ 40 8RQ CAS C31 C 0 1 Y N N -28.263 9.172 -11.323 -3.437 3.774 -0.089 CAS 8RQ 41 8RQ CL1 CL1 CL 0 0 N N N -29.405 9.706 -10.191 -2.618 5.172 -0.714 CLAZ 8RQ 42 8RQ CAT C32 C 0 1 Y N N -26.913 9.219 -10.984 -4.626 3.356 -0.658 CAT 8RQ 43 8RQ CAU C33 C 0 1 Y N N -25.962 8.785 -11.903 -5.274 2.240 -0.163 CAU 8RQ 44 8RQ H1 H1 H 0 1 N N N -18.310 3.049 -12.926 1.090 -3.522 -1.231 H1 8RQ 45 8RQ H2 H2 H 0 1 N N N -17.732 1.365 -13.166 1.112 -2.381 0.135 H2 8RQ 46 8RQ H3 H3 H 0 1 N N N -16.679 3.527 -11.392 1.808 -4.214 1.654 H3 8RQ 47 8RQ H4 H4 H 0 1 N N N -17.152 1.838 -11.006 0.271 -4.603 0.845 H4 8RQ 48 8RQ H5 H5 H 0 1 N N N -15.210 0.963 -12.122 1.810 -6.548 0.815 H5 8RQ 49 8RQ H6 H6 H 0 1 N N N -14.683 2.246 -10.981 1.497 -5.955 -0.834 H6 8RQ 50 8RQ H7 H7 H 0 1 N N N -13.466 2.454 -13.064 3.934 -5.269 0.872 H7 8RQ 51 8RQ H8 H8 H 0 1 N N N -14.594 3.841 -12.891 3.911 -6.410 -0.495 H8 8RQ 52 8RQ H9 H9 H 0 1 N N N -15.170 1.278 -14.421 4.753 -4.188 -1.204 H9 8RQ 53 8RQ H10 H10 H 0 1 N N N -14.661 2.837 -15.154 3.216 -4.577 -2.013 H10 8RQ 54 8RQ H11 H11 H 0 1 N N N -16.647 3.958 -14.337 3.526 -2.836 0.475 H11 8RQ 55 8RQ H12 H12 H 0 1 N N N -17.127 1.163 -15.480 4.336 -1.837 -1.701 H12 8RQ 56 8RQ H13 H13 H 0 1 N N N -16.813 2.676 -16.396 2.702 -2.085 -2.364 H13 8RQ 57 8RQ H14 H14 H 0 1 N N N -20.606 1.650 -15.999 2.827 0.475 0.933 H14 8RQ 58 8RQ H15 H15 H 0 1 N N N -19.419 0.550 -15.220 3.820 -1.002 0.989 H15 8RQ 59 8RQ H16 H16 H 0 1 N N N -18.329 1.533 -17.711 5.424 0.016 -0.604 H16 8RQ 60 8RQ H17 H17 H 0 1 N N N -19.976 0.878 -18.001 4.431 1.493 -0.660 H17 8RQ 61 8RQ H18 H18 H 0 1 N N N -18.189 -0.729 -16.253 4.765 1.809 1.777 H18 8RQ 62 8RQ H19 H19 H 0 1 N N N -17.709 -0.599 -17.979 5.757 0.332 1.832 H19 8RQ 63 8RQ H20 H20 H 0 1 N N N -20.672 0.437 -18.930 4.575 3.297 1.432 H20 8RQ 64 8RQ H21 H21 H 0 1 N N N -21.348 -0.551 -20.269 5.486 4.790 1.761 H21 8RQ 65 8RQ H22 H22 H 0 1 N N N -22.338 -0.222 -18.808 4.868 4.467 0.123 H22 8RQ 66 8RQ H23 H23 H 0 1 N N N -21.081 -3.533 -18.313 8.383 3.467 -0.038 H23 8RQ 67 8RQ H24 H24 H 0 1 N N N -20.045 -3.912 -17.142 8.783 1.897 0.372 H24 8RQ 68 8RQ H25 H25 H 0 1 N N N -17.037 -5.058 -15.461 9.596 -0.392 -0.650 H25 8RQ 69 8RQ H26 H26 H 0 1 N N N -18.819 -5.172 -15.273 9.956 -0.350 1.093 H26 8RQ 70 8RQ H27 H27 H 0 1 N N N -18.054 -5.580 -16.846 9.085 -1.737 0.398 H27 8RQ 71 8RQ H28 H28 H 0 1 N N N -18.702 6.050 -14.312 0.336 1.058 0.954 H28 8RQ 72 8RQ H29 H29 H 0 1 N N N -20.374 7.218 -12.913 -1.707 0.325 2.117 H29 8RQ 73 8RQ H30 H30 H 0 1 N N N -21.814 3.789 -16.200 -0.379 -1.815 -2.115 H30 8RQ 74 8RQ H31 H31 H 0 1 N N N -23.489 4.968 -14.801 -2.422 -2.548 -0.953 H31 8RQ 75 8RQ H32 H32 H 0 1 N N N -22.271 9.167 -13.875 -5.069 -2.307 -0.723 H32 8RQ 76 8RQ H33 H33 H 0 1 N N N -23.434 11.120 -13.804 -4.757 0.540 -1.178 H33 8RQ 77 8RQ H34 H34 H 0 1 N N N -24.982 10.314 -14.228 -4.753 -0.774 -2.388 H34 8RQ 78 8RQ H35 H35 H 0 1 N N N -23.402 11.841 -16.017 -6.719 1.175 -2.269 H35 8RQ 79 8RQ H36 H36 H 0 1 N N N -24.656 10.651 -16.505 -7.013 -0.473 -2.903 H36 8RQ 80 8RQ H37 H37 H 0 1 N N N -22.764 9.811 -17.582 -7.553 0.604 -0.080 H37 8RQ 81 8RQ H38 H38 H 0 1 N N N -21.668 10.288 -16.241 -8.656 -0.327 -1.147 H38 8RQ 82 8RQ H39 H39 H 0 1 N N N -23.778 8.081 -16.271 -7.402 -2.363 -0.854 H39 8RQ 83 8RQ H40 H40 H 0 1 N N N -22.034 7.955 -15.858 -7.297 -1.636 0.780 H40 8RQ 84 8RQ H41 H41 H 0 1 N N N -25.577 8.255 -15.127 -6.516 0.417 1.247 H41 8RQ 85 8RQ H42 H42 H 0 1 N N N -25.504 6.674 -14.278 -5.288 0.271 2.527 H42 8RQ 86 8RQ H43 H43 H 0 1 N N N -28.020 7.795 -14.410 -3.131 1.423 2.311 H43 8RQ 87 8RQ H44 H44 H 0 1 N N N -29.718 8.612 -12.803 -1.971 3.405 1.425 H44 8RQ 88 8RQ H45 H45 H 0 1 N N N -26.607 9.589 -10.017 -5.046 3.899 -1.492 H45 8RQ 89 8RQ H46 H46 H 0 1 N N N -24.914 8.854 -11.651 -6.200 1.910 -0.610 H46 8RQ 90 # 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 8RQ CBF CBE SING N N 1 8RQ OBG CBE SING N N 2 8RQ CBE CBD DOUB N Z 3 8RQ OAJ SAG DOUB N N 4 8RQ CBD CBC SING N N 5 8RQ CBD CBH SING N N 6 8RQ CBB CBC SING N N 7 8RQ CBB CBA SING N N 8 8RQ CBH NBI DOUB N N 9 8RQ CAX CAW SING N N 10 8RQ CAX CAY SING N N 11 8RQ OAI SAG DOUB N N 12 8RQ NBI CBR SING N N 13 8RQ SAG NBQ SING N N 14 8RQ SAG CAF SING N N 15 8RQ CBA NBQ SING N N 16 8RQ CAW CAV SING N N 17 8RQ CAY CAP SING N N 18 8RQ NBQ CBP SING N N 19 8RQ CBP CBO SING N N 20 8RQ CAA CAF DOUB Y N 21 8RQ CAA CAB SING Y N 22 8RQ CAF CAE SING Y N 23 8RQ CAB CAC DOUB Y N 24 8RQ CAV CAP SING N N 25 8RQ CAE CAD DOUB Y N 26 8RQ CAP NAO SING N N 27 8RQ CBN CBO SING N N 28 8RQ CBN CBM SING N N 29 8RQ CBO CBJ SING N N 30 8RQ CAN NAO SING N N 31 8RQ CAN CAM SING N N 32 8RQ CAC CAD SING Y N 33 8RQ CAC SAH SING N N 34 8RQ NAO SAH SING N N 35 8RQ CAQ CAM DOUB Y N 36 8RQ CAQ CAR SING Y N 37 8RQ CAM CAU SING Y N 38 8RQ CBM CBL SING N N 39 8RQ CBJ CBK SING N N 40 8RQ SAH OAL DOUB N N 41 8RQ SAH OAK DOUB N N 42 8RQ CAR CAS DOUB Y N 43 8RQ CBL CBK SING N N 44 8RQ CAU CAT DOUB Y N 45 8RQ CAS CAT SING Y N 46 8RQ CAS CL1 SING N N 47 8RQ CBJ H1 SING N N 48 8RQ CBJ H2 SING N N 49 8RQ CBK H3 SING N N 50 8RQ CBK H4 SING N N 51 8RQ CBL H5 SING N N 52 8RQ CBL H6 SING N N 53 8RQ CBM H7 SING N N 54 8RQ CBM H8 SING N N 55 8RQ CBN H9 SING N N 56 8RQ CBN H10 SING N N 57 8RQ CBO H11 SING N N 58 8RQ CBP H12 SING N N 59 8RQ CBP H13 SING N N 60 8RQ CBA H14 SING N N 61 8RQ CBA H15 SING N N 62 8RQ CBB H16 SING N N 63 8RQ CBB H17 SING N N 64 8RQ CBC H18 SING N N 65 8RQ CBC H19 SING N N 66 8RQ CBF H20 SING N N 67 8RQ CBF H21 SING N N 68 8RQ CBF H22 SING N N 69 8RQ OBG H23 SING N N 70 8RQ CBH H24 SING N N 71 8RQ CBR H25 SING N N 72 8RQ CBR H26 SING N N 73 8RQ CBR H27 SING N N 74 8RQ CAE H28 SING N N 75 8RQ CAD H29 SING N N 76 8RQ CAA H30 SING N N 77 8RQ CAB H31 SING N N 78 8RQ CAP H32 SING N N 79 8RQ CAV H33 SING N N 80 8RQ CAV H34 SING N N 81 8RQ CAW H35 SING N N 82 8RQ CAW H36 SING N N 83 8RQ CAX H37 SING N N 84 8RQ CAX H38 SING N N 85 8RQ CAY H39 SING N N 86 8RQ CAY H40 SING N N 87 8RQ CAN H41 SING N N 88 8RQ CAN H42 SING N N 89 8RQ CAQ H43 SING N N 90 8RQ CAR H44 SING N N 91 8RQ CAT H45 SING N N 92 8RQ CAU H46 SING N N 93 # 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 8RQ InChI InChI 1.03 "InChI=1S/C33H46ClN3O5S2/c1-26(38)29(23-35-2)11-8-22-36(24-27-9-4-3-5-10-27)43(39,40)32-18-20-33(21-19-32)44(41,42)37(31-12-6-7-13-31)25-28-14-16-30(34)17-15-28/h14-21,23,27,31,38H,3-13,22,24-25H2,1-2H3/b29-26-,35-23+" 8RQ InChIKey InChI 1.03 BJGXSIOLQNSMNV-ATLOAHSKSA-N 8RQ SMILES_CANONICAL CACTVS 3.385 "CN=CC(/CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(/C)O" 8RQ SMILES CACTVS 3.385 "CN=CC(CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(C)O" 8RQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=C(\CCCN(CC1CCCCC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4)/C=N/C)/O" 8RQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(=C(CCCN(CC1CCCCC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4)C=NC)O" # 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 8RQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8RQ "Create component" 2017-02-28 EBI 8RQ "Initial release" 2017-05-10 RCSB #