data_3JP # _chem_comp.id 3JP _chem_comp.name "(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 Cl2 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-28 _chem_comp.pdbx_modified_date 2014-11-28 _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 571.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JP _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 4W9Q _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 3JP CAC C1 C 0 1 N N N 15.999 -9.823 -20.586 -6.702 0.254 -3.500 CAC 3JP 1 3JP OAW O1 O 0 1 N N N 16.789 -10.715 -19.787 -7.333 0.927 -2.409 OAW 3JP 2 3JP CBE C2 C 0 1 Y N N 16.376 -12.003 -19.682 -6.780 0.761 -1.178 CBE 3JP 3 3JP CAO C3 C 0 1 Y N N 15.146 -12.431 -20.165 -5.651 -0.028 -1.026 CAO 3JP 4 3JP CBD C4 C 0 1 Y N N 17.232 -12.895 -19.057 -7.343 1.387 -0.071 CBD 3JP 5 3JP OAV O2 O 0 1 N N N 18.423 -12.389 -18.607 -8.449 2.166 -0.219 OAV 3JP 6 3JP CAB C5 C 0 1 N N N 19.274 -13.282 -17.880 -8.974 2.778 0.961 CAB 3JP 7 3JP CAK C6 C 0 1 Y N N 16.834 -14.226 -18.939 -6.778 1.217 1.182 CAK 3JP 8 3JP CAJ C7 C 0 1 Y N N 15.600 -14.660 -19.419 -5.655 0.426 1.334 CAJ 3JP 9 3JP CBB C8 C 0 1 Y N N 14.749 -13.755 -20.051 -5.088 -0.196 0.230 CBB 3JP 10 3JP OAX O3 O 0 1 N N N 13.516 -14.068 -20.565 -3.980 -0.969 0.381 OAX 3JP 11 3JP CAQ C9 C 0 1 N N N 13.154 -15.444 -20.674 -3.454 -1.098 1.703 CAQ 3JP 12 3JP CAT C10 C 0 1 N N N 12.644 -15.970 -19.341 -2.217 -1.999 1.674 CAT 3JP 13 3JP NBI N1 N 0 1 N N N 11.348 -15.384 -18.963 -1.151 -1.346 0.891 NBI 3JP 14 3JP C C11 C 0 1 N N N 11.285 -14.517 -17.944 -0.299 -0.550 1.546 C 3JP 15 3JP O O4 O 0 1 N N N 12.342 -14.232 -17.394 -0.435 -0.424 2.756 O 3JP 16 3JP CAU C12 C 0 1 N N N 10.160 -15.819 -19.732 -1.099 -1.589 -0.548 CAU 3JP 17 3JP CBF C13 C 0 1 N N S 9.104 -16.537 -18.888 0.180 -2.309 -0.961 CBF 3JP 18 3JP CAI C14 C 0 1 N N N 8.108 -17.249 -19.811 0.537 -3.400 0.048 CAI 3JP 19 3JP CAA C15 C 0 1 N N N 8.474 -18.354 -20.566 -0.543 -4.483 0.030 CAA 3JP 20 3JP CBH C16 C 0 1 N N R 8.313 -15.557 -17.994 1.340 -1.329 -1.096 CBH 3JP 21 3JP CAS C17 C 0 1 N N N 8.286 -16.030 -16.528 1.034 -0.240 -2.115 CAS 3JP 22 3JP CAP C18 C 0 1 N N N 9.605 -15.748 -15.836 1.019 1.138 -1.465 CAP 3JP 23 3JP CB C19 C 0 1 N N N 9.922 -14.267 -15.917 0.212 1.155 -0.176 CB 3JP 24 3JP CA C20 C 0 1 N N S 10.059 -13.845 -17.380 0.810 0.196 0.855 CA 3JP 25 3JP N N2 N 0 1 N N N 8.851 -14.171 -18.210 1.709 -0.747 0.188 N 3JP 26 3JP SBK S1 S 0 1 N N N 7.744 -13.021 -18.202 3.155 -1.150 0.895 SBK 3JP 27 3JP OAE O5 O 0 1 N N N 8.289 -11.694 -18.156 3.001 -0.911 2.287 OAE 3JP 28 3JP OAF O6 O 0 1 N N N 6.421 -13.362 -17.697 3.525 -2.412 0.358 OAF 3JP 29 3JP CBC C21 C 0 1 Y N N 7.329 -13.058 -19.911 4.355 0.006 0.321 CBC 3JP 30 3JP CAM C22 C 0 1 Y N N 8.254 -12.604 -20.843 4.575 1.178 1.020 CAM 3JP 31 3JP CAZ C23 C 0 1 Y N N 7.953 -12.616 -22.197 5.517 2.086 0.570 CAZ 3JP 32 3JP CLA CL1 CL 0 0 N N N 9.104 -12.043 -23.336 5.793 3.557 1.448 CLA 3JP 33 3JP CAL C24 C 0 1 Y N N 6.725 -13.092 -22.635 6.239 1.820 -0.579 CAL 3JP 34 3JP CBA C25 C 0 1 Y N N 5.792 -13.551 -21.712 6.019 0.647 -1.278 CBA 3JP 35 3JP CLB CL2 CL 0 0 N N N 4.273 -14.147 -22.282 6.925 0.312 -2.721 CLB 3JP 36 3JP CAN C26 C 0 1 Y N N 6.097 -13.524 -20.349 5.080 -0.263 -0.824 CAN 3JP 37 3JP H1 H1 H 0 1 N N N 16.454 -8.822 -20.577 -5.672 0.599 -3.593 H1 3JP 38 3JP H2 H2 H 0 1 N N N 15.956 -10.197 -21.620 -6.710 -0.821 -3.318 H2 3JP 39 3JP H3 H3 H 0 1 N N N 14.981 -9.766 -20.174 -7.242 0.470 -4.422 H3 3JP 40 3JP H4 H4 H 0 1 N N N 14.486 -11.719 -20.638 -5.210 -0.512 -1.884 H4 3JP 41 3JP H5 H5 H 0 1 N N N 20.190 -12.753 -17.579 -9.253 2.006 1.677 H5 3JP 42 3JP H6 H6 H 0 1 N N N 18.747 -13.642 -16.984 -8.217 3.426 1.402 H6 3JP 43 3JP H7 H7 H 0 1 N N N 19.538 -14.138 -18.519 -9.853 3.369 0.703 H7 3JP 44 3JP H8 H8 H 0 1 N N N 17.496 -14.936 -18.465 -7.215 1.704 2.042 H8 3JP 45 3JP H9 H9 H 0 1 N N N 15.305 -15.692 -19.302 -5.215 0.295 2.311 H9 3JP 46 3JP H10 H10 H 0 1 N N N 12.363 -15.551 -21.431 -3.177 -0.114 2.082 H10 3JP 47 3JP H11 H11 H 0 1 N N N 14.036 -16.027 -20.979 -4.209 -1.539 2.354 H11 3JP 48 3JP H12 H12 H 0 1 N N N 12.530 -17.062 -19.413 -1.868 -2.169 2.693 H12 3JP 49 3JP H13 H13 H 0 1 N N N 13.381 -15.729 -18.561 -2.474 -2.953 1.214 H13 3JP 50 3JP H14 H14 H 0 1 N N N 9.696 -14.930 -20.185 -1.959 -2.216 -0.828 H14 3JP 51 3JP H15 H15 H 0 1 N N N 10.493 -16.504 -20.526 -1.191 -0.651 -1.095 H15 3JP 52 3JP H16 H16 H 0 1 N N N 9.599 -17.283 -18.249 0.015 -2.782 -1.938 H16 3JP 53 3JP H17 H17 H 0 1 N N N 7.752 -16.491 -20.524 1.498 -3.840 -0.218 H17 3JP 54 3JP H18 H18 H 0 1 N N N 7.273 -17.573 -19.173 0.600 -2.965 1.045 H18 3JP 55 3JP H19 H19 H 0 1 N N N 7.610 -18.702 -21.151 -0.288 -5.262 0.750 H19 3JP 56 3JP H20 H20 H 0 1 N N N 9.291 -18.077 -21.249 -1.504 -4.043 0.296 H20 3JP 57 3JP H21 H21 H 0 1 N N N 8.812 -19.159 -19.897 -0.606 -4.918 -0.967 H21 3JP 58 3JP H22 H22 H 0 1 N N N 7.273 -15.565 -18.353 2.204 -1.889 -1.464 H22 3JP 59 3JP H23 H23 H 0 1 N N N 7.481 -15.502 -15.995 1.799 -0.258 -2.893 H23 3JP 60 3JP H24 H24 H 0 1 N N N 8.093 -17.113 -16.504 0.064 -0.435 -2.569 H24 3JP 61 3JP H25 H25 H 0 1 N N N 9.535 -16.049 -14.780 2.045 1.438 -1.247 H25 3JP 62 3JP H26 H26 H 0 1 N N N 10.405 -16.320 -16.328 0.586 1.855 -2.165 H26 3JP 63 3JP H27 H27 H 0 1 N N N 10.866 -14.066 -15.389 0.232 2.172 0.235 H27 3JP 64 3JP H28 H28 H 0 1 N N N 9.110 -13.694 -15.446 -0.823 0.893 -0.380 H28 3JP 65 3JP H29 H29 H 0 1 N N N 10.217 -12.757 -17.408 1.381 0.774 1.599 H29 3JP 66 3JP H30 H30 H 0 1 N N N 9.215 -12.239 -20.511 4.011 1.385 1.918 H30 3JP 67 3JP H31 H31 H 0 1 N N N 6.495 -13.106 -23.690 6.975 2.529 -0.931 H31 3JP 68 3JP H32 H32 H 0 1 N N N 5.368 -13.869 -19.630 4.908 -1.179 -1.370 H32 3JP 69 # 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 3JP CLA CAZ SING N N 1 3JP CAL CAZ DOUB Y N 2 3JP CAL CBA SING Y N 3 3JP CLB CBA SING N N 4 3JP CAZ CAM SING Y N 5 3JP CBA CAN DOUB Y N 6 3JP CAM CBC DOUB Y N 7 3JP CAQ OAX SING N N 8 3JP CAQ CAT SING N N 9 3JP CAC OAW SING N N 10 3JP CAA CAI SING N N 11 3JP OAX CBB SING N N 12 3JP CAN CBC SING Y N 13 3JP CAO CBB DOUB Y N 14 3JP CAO CBE SING Y N 15 3JP CBB CAJ SING Y N 16 3JP CBC SBK SING N N 17 3JP CAI CBF SING N N 18 3JP OAW CBE SING N N 19 3JP CAU NBI SING N N 20 3JP CAU CBF SING N N 21 3JP CBE CBD DOUB Y N 22 3JP CAJ CAK DOUB Y N 23 3JP CAT NBI SING N N 24 3JP CBD CAK SING Y N 25 3JP CBD OAV SING N N 26 3JP NBI C SING N N 27 3JP CBF CBH SING N N 28 3JP OAV CAB SING N N 29 3JP N SBK SING N N 30 3JP N CBH SING N N 31 3JP N CA SING N N 32 3JP SBK OAE DOUB N N 33 3JP SBK OAF DOUB N N 34 3JP CBH CAS SING N N 35 3JP C O DOUB N N 36 3JP C CA SING N N 37 3JP CA CB SING N N 38 3JP CAS CAP SING N N 39 3JP CB CAP SING N N 40 3JP CAC H1 SING N N 41 3JP CAC H2 SING N N 42 3JP CAC H3 SING N N 43 3JP CAO H4 SING N N 44 3JP CAB H5 SING N N 45 3JP CAB H6 SING N N 46 3JP CAB H7 SING N N 47 3JP CAK H8 SING N N 48 3JP CAJ H9 SING N N 49 3JP CAQ H10 SING N N 50 3JP CAQ H11 SING N N 51 3JP CAT H12 SING N N 52 3JP CAT H13 SING N N 53 3JP CAU H14 SING N N 54 3JP CAU H15 SING N N 55 3JP CBF H16 SING N N 56 3JP CAI H17 SING N N 57 3JP CAI H18 SING N N 58 3JP CAA H19 SING N N 59 3JP CAA H20 SING N N 60 3JP CAA H21 SING N N 61 3JP CBH H22 SING N N 62 3JP CAS H23 SING N N 63 3JP CAS H24 SING N N 64 3JP CAP H25 SING N N 65 3JP CAP H26 SING N N 66 3JP CB H27 SING N N 67 3JP CB H28 SING N N 68 3JP CA H29 SING N N 69 3JP CAM H30 SING N N 70 3JP CAL H31 SING N N 71 3JP CAN H32 SING N N 72 # 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 3JP SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)CC)CCOc4ccc(OC)c(OC)c4" 3JP InChI InChI 1.03 "InChI=1S/C26H32Cl2N2O6S/c1-4-17-16-29(10-11-36-20-8-9-24(34-2)25(15-20)35-3)26(31)23-7-5-6-22(17)30(23)37(32,33)21-13-18(27)12-19(28)14-21/h8-9,12-15,17,22-23H,4-7,10-11,16H2,1-3H3/t17-,22+,23-/m0/s1" 3JP InChIKey InChI 1.03 SOAFFLJOXUCIRE-IMRHEYAYSA-N 3JP SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4" 3JP SMILES CACTVS 3.385 "CC[CH]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4" 3JP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CCOc4ccc(c(c4)OC)OC" 3JP SMILES "OpenEye OEToolkits" 1.9.2 "CCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CCOc4ccc(c(c4)OC)OC" # 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 3JP "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one" 3JP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2S,6S)-10-[3,5-bis(chloranyl)phenyl]sulfonyl-4-[2-(3,4-dimethoxyphenoxy)ethyl]-2-ethyl-4,10-diazabicyclo[4.3.1]decan-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3JP "Create component" 2014-08-28 EBI 3JP "Modify descriptor" 2014-09-05 RCSB 3JP "Initial release" 2014-12-03 RCSB #