data_2CN # _chem_comp.id 2CN _chem_comp.name "5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 Br O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-10 _chem_comp.pdbx_modified_date 2012-03-30 _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 451.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CN _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 3O9Y _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 2CN CAA CAA C 0 1 N N N -1.616 1.278 10.631 13.276 2.194 -0.357 CAA 2CN 1 2CN OAB OAB O 0 1 N N N -6.014 -3.432 -0.742 -4.945 1.326 3.363 OAB 2CN 2 2CN OAC OAC O 0 1 N N N -4.163 -2.546 -0.801 -2.926 0.486 2.976 OAC 2CN 3 2CN BRAD BRAD BR 0 0 N N N -6.675 -6.207 -5.378 -7.698 0.859 -1.305 BRAD 2CN 4 2CN CAE CAE C 0 1 Y N N 1.251 0.442 -2.682 1.888 -3.347 0.435 CAE 2CN 5 2CN CAF CAF C 0 1 Y N N 0.294 -0.424 -3.242 0.586 -2.961 0.172 CAF 2CN 6 2CN CAG CAG C 0 1 Y N N -5.060 -3.892 -5.609 -5.038 -0.143 -1.477 CAG 2CN 7 2CN CAH CAH C 0 1 Y N N 1.334 0.596 -1.286 2.927 -2.460 0.230 CAH 2CN 8 2CN CAI CAI C 0 1 Y N N -4.305 -2.819 -5.112 -3.777 -0.447 -1.008 CAI 2CN 9 2CN CAJ CAJ C 0 1 Y N N -0.487 -0.993 -1.010 1.357 -0.796 -0.501 CAJ 2CN 10 2CN CAK CAK C 0 1 Y N N -5.756 -4.430 -3.345 -5.655 0.743 0.665 CAK 2CN 11 2CN CAL CAL C 0 1 N N N -2.149 1.286 9.180 12.267 1.079 -0.070 CAL 2CN 12 2CN CAM CAM C 0 1 N N N -1.049 0.933 8.143 10.855 1.577 -0.383 CAM 2CN 13 2CN CAN CAN C 0 1 N N N -1.576 0.940 6.684 9.846 0.462 -0.097 CAN 2CN 14 2CN CAO CAO C 0 1 N N N -0.472 0.593 5.648 8.434 0.960 -0.409 CAO 2CN 15 2CN CAP CAP C 0 1 N N N -1.004 0.612 4.192 7.425 -0.155 -0.123 CAP 2CN 16 2CN CAQ CAQ C 0 1 N N N 0.095 0.295 3.143 6.013 0.343 -0.435 CAQ 2CN 17 2CN CAR CAR C 0 1 N N N -0.469 0.274 1.705 5.004 -0.772 -0.149 CAR 2CN 18 2CN CAS CAS C 0 1 N N N -1.574 -2.099 -2.978 -1.098 -1.269 -0.580 CAS 2CN 19 2CN OAT OAT O 0 1 N N N 0.528 0.117 0.818 3.685 -0.307 -0.440 OAT 2CN 20 2CN SAU SAU S 0 1 N N N -3.168 -1.250 -3.243 -1.826 -0.547 0.911 SAU 2CN 21 2CN CAV CAV C 0 1 N N N -5.054 -3.100 -1.428 -4.034 0.750 2.553 CAV 2CN 22 2CN CAW CAW C 0 1 Y N N -5.764 -4.720 -4.722 -5.974 0.450 -0.643 CAW 2CN 23 2CN CAX CAX C 0 1 Y N N -0.577 -1.162 -2.410 0.322 -1.686 -0.295 CAX 2CN 24 2CN CAY CAY C 0 1 Y N N 0.446 -0.097 -0.437 2.664 -1.181 -0.239 CAY 2CN 25 2CN CAZ CAZ C 0 1 Y N N -4.240 -2.564 -3.724 -3.436 -0.160 0.308 CAZ 2CN 26 2CN CBA CBA C 0 1 Y N N -5.003 -3.349 -2.809 -4.382 0.441 1.156 CBA 2CN 27 2CN HAA HAA H 0 1 N N N -2.432 1.533 11.323 14.282 1.839 -0.134 HAA 2CN 28 2CN HAAA HAAA H 0 0 N N N -1.229 0.277 10.874 13.215 2.478 -1.407 HAAA 2CN 29 2CN HAAB HAAB H 0 0 N N N -0.808 2.018 10.729 13.049 3.058 0.268 HAAB 2CN 30 2CN HAE HAE H 0 1 N N N 1.924 0.990 -3.325 2.092 -4.341 0.804 HAE 2CN 31 2CN HAF HAF H 0 1 N N N 0.225 -0.525 -4.315 -0.225 -3.655 0.333 HAF 2CN 32 2CN HAG HAG H 0 1 N N N -5.099 -4.080 -6.672 -5.297 -0.365 -2.503 HAG 2CN 33 2CN HAH HAH H 0 1 N N N 2.082 1.249 -0.862 3.944 -2.762 0.436 HAH 2CN 34 2CN HAI HAI H 0 1 N N N -3.768 -2.181 -5.798 -3.055 -0.909 -1.665 HAI 2CN 35 2CN HAJ HAJ H 0 1 N N N -1.143 -1.559 -0.365 1.150 0.199 -0.867 HAJ 2CN 36 2CN HAK HAK H 0 1 N N N -6.338 -5.046 -2.676 -6.388 1.206 1.309 HAK 2CN 37 2CN HAL HAL H 0 1 N N N -2.955 0.542 9.100 12.494 0.215 -0.695 HAL 2CN 38 2CN HALA HALA H 0 0 N N N -2.531 2.292 8.954 12.328 0.795 0.980 HALA 2CN 39 2CN HAM HAM H 0 1 N N N -0.243 1.677 8.225 10.628 2.441 0.241 HAM 2CN 40 2CN HAMA HAMA H 0 0 N N N -0.668 -0.074 8.370 10.793 1.861 -1.433 HAMA 2CN 41 2CN HAN HAN H 0 1 N N N -2.379 0.192 6.601 10.073 -0.402 -0.721 HAN 2CN 42 2CN HANA HANA H 0 0 N N N -1.961 1.945 6.458 9.908 0.178 0.954 HANA 2CN 43 2CN HAO HAO H 0 1 N N N 0.335 1.335 5.735 8.207 1.824 0.215 HAO 2CN 44 2CN HAOA HAOA H 0 0 N N N -0.091 -0.415 5.868 8.373 1.244 -1.459 HAOA 2CN 45 2CN HAP HAP H 0 1 N N N -1.796 -0.146 4.103 7.653 -1.019 -0.747 HAP 2CN 46 2CN HAPA HAPA H 0 0 N N N -1.403 1.615 3.982 7.487 -0.439 0.928 HAPA 2CN 47 2CN HAQ HAQ H 0 1 N N N 0.874 1.069 3.204 5.786 1.207 0.189 HAQ 2CN 48 2CN HAQA HAQA H 0 0 N N N 0.522 -0.694 3.368 5.952 0.627 -1.485 HAQA 2CN 49 2CN HAR HAR H 0 1 N N N -1.177 -0.562 1.606 5.232 -1.636 -0.773 HAR 2CN 50 2CN HARA HARA H 0 0 N N N -0.986 1.224 1.505 5.066 -1.056 0.902 HARA 2CN 51 2CN HAS HAS H 0 1 N N N -1.722 -2.935 -2.279 -1.679 -2.141 -0.883 HAS 2CN 52 2CN HASA HASA H 0 0 N N N -1.204 -2.480 -3.941 -1.105 -0.531 -1.383 HASA 2CN 53 2CN H27 H27 H 0 1 N N N -5.860 -3.182 0.161 -4.670 1.510 4.272 H27 2CN 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 2CN CAA CAL SING N N 1 2CN CAA HAA SING N N 2 2CN CAA HAAA SING N N 3 2CN CAA HAAB SING N N 4 2CN OAB CAV SING N N 5 2CN OAC CAV DOUB N N 6 2CN BRAD CAW SING N N 7 2CN CAE CAF DOUB Y N 8 2CN CAE CAH SING Y N 9 2CN CAE HAE SING N N 10 2CN CAF CAX SING Y N 11 2CN CAF HAF SING N N 12 2CN CAG CAI DOUB Y N 13 2CN CAG CAW SING Y N 14 2CN CAG HAG SING N N 15 2CN CAH CAY DOUB Y N 16 2CN CAH HAH SING N N 17 2CN CAI CAZ SING Y N 18 2CN CAI HAI SING N N 19 2CN CAJ CAX DOUB Y N 20 2CN CAJ CAY SING Y N 21 2CN CAJ HAJ SING N N 22 2CN CAK CAW DOUB Y N 23 2CN CAK CBA SING Y N 24 2CN CAK HAK SING N N 25 2CN CAL CAM SING N N 26 2CN CAL HAL SING N N 27 2CN CAL HALA SING N N 28 2CN CAM CAN SING N N 29 2CN CAM HAM SING N N 30 2CN CAM HAMA SING N N 31 2CN CAN CAO SING N N 32 2CN CAN HAN SING N N 33 2CN CAN HANA SING N N 34 2CN CAO CAP SING N N 35 2CN CAO HAO SING N N 36 2CN CAO HAOA SING N N 37 2CN CAP CAQ SING N N 38 2CN CAP HAP SING N N 39 2CN CAP HAPA SING N N 40 2CN CAQ CAR SING N N 41 2CN CAQ HAQ SING N N 42 2CN CAQ HAQA SING N N 43 2CN CAR OAT SING N N 44 2CN CAR HAR SING N N 45 2CN CAR HARA SING N N 46 2CN CAS SAU SING N N 47 2CN CAS CAX SING N N 48 2CN CAS HAS SING N N 49 2CN CAS HASA SING N N 50 2CN OAT CAY SING N N 51 2CN SAU CAZ SING N N 52 2CN CAV CBA SING N N 53 2CN CAZ CBA DOUB Y N 54 2CN OAB H27 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 2CN SMILES ACDLabs 12.01 "Brc2cc(c(SCc1cccc(OCCCCCCCC)c1)cc2)C(=O)O" 2CN SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1" 2CN SMILES CACTVS 3.370 "CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1" 2CN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br" 2CN SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br" 2CN InChI InChI 1.03 "InChI=1S/C22H27BrO3S/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-21-12-11-18(23)15-20(21)22(24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H,24,25)" 2CN InChIKey InChI 1.03 DMCLNIZKWQGPTM-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 2CN "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid" 2CN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-bromo-2-[(3-octoxyphenyl)methylsulfanyl]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 2CN "Create component" 2010-08-10 RCSB 2CN "Modify aromatic_flag" 2011-06-04 RCSB 2CN "Modify descriptor" 2011-06-04 RCSB #