data_9HC # _chem_comp.id 9HC _chem_comp.name "[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 Br N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-02-26 _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 428.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HC _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 5FR9 _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 9HC BR BR BR 0 0 N N N -32.798 6.776 109.882 -6.567 -0.608 0.778 BR 9HC 1 9HC CAA CAA C 0 1 N N N -36.362 17.302 108.215 4.058 4.700 1.326 CAA 9HC 2 9HC OAB OAB O 0 1 N N N -30.396 13.322 110.248 -0.837 0.765 -2.657 OAB 9HC 3 9HC OAC OAC O 0 1 N N N -27.856 16.902 106.027 5.369 -3.721 0.938 OAC 9HC 4 9HC OAD OAD O 0 1 N N N -34.490 15.986 109.727 1.949 4.036 -0.433 OAD 9HC 5 9HC OAE OAE O -1 1 N N N -28.883 14.670 106.618 4.398 -3.453 -1.413 OAE 9HC 6 9HC OAF OAF O -1 1 N N N -28.965 15.616 104.136 2.836 -3.788 0.585 OAF 9HC 7 9HC CAH CAH C 0 1 Y N N -30.987 9.144 110.318 -4.649 -0.180 -1.281 CAH 9HC 8 9HC CAI CAI C 0 1 Y N N -33.149 9.572 109.356 -3.819 0.114 0.955 CAI 9HC 9 9HC CAJ CAJ C 0 1 Y N N -30.725 10.509 110.245 -3.406 0.126 -1.791 CAJ 9HC 10 9HC CAK CAK C 0 1 Y N N -32.879 10.914 109.285 -2.570 0.422 0.460 CAK 9HC 11 9HC CAL CAL C 0 1 Y N N -33.708 16.908 105.807 4.365 1.055 0.954 CAL 9HC 12 9HC CAM CAM C 0 1 N N N -32.370 13.780 109.043 0.109 1.086 -0.520 CAM 9HC 13 9HC CAN CAN C 0 1 N N N -32.051 15.260 108.793 1.372 1.387 -1.329 CAN 9HC 14 9HC CAO CAO C 0 1 N N N -31.544 15.929 105.767 3.124 -0.718 -0.314 CAO 9HC 15 9HC NAP NAP N 0 1 Y N N -34.910 17.269 106.378 4.561 2.307 1.317 NAP 9HC 16 9HC OAQ OAQ O 0 1 N N N -30.388 16.654 106.062 4.106 -1.542 0.316 OAQ 9HC 17 9HC CAR CAR C 0 1 N N N -31.372 12.848 109.680 -1.023 0.758 -1.459 CAR 9HC 18 9HC CAS CAS C 0 1 Y N N -32.230 8.670 109.874 -4.857 -0.187 0.088 CAS 9HC 19 9HC CAT CAT C 0 1 Y N N -35.140 16.956 107.663 3.791 3.285 0.880 CAT 9HC 20 9HC CAU CAU C 0 1 Y N N -31.661 11.442 109.727 -2.353 0.431 -0.922 CAU 9HC 21 9HC CAV CAV C 0 1 Y N N -32.704 16.255 106.521 3.337 0.718 0.094 CAV 9HC 22 9HC CAW CAW C 0 1 Y N N -34.203 16.284 108.413 2.739 3.025 0.014 CAW 9HC 23 9HC CAX CAX C 0 1 Y N N -32.928 15.998 107.928 2.504 1.714 -0.389 CAX 9HC 24 9HC PAY PAY P 0 1 N N N -28.985 15.999 105.712 4.178 -3.137 0.105 PAY 9HC 25 9HC HAA HAA H 0 1 N N N -36.977 17.808 107.457 4.749 5.176 0.630 HAA 9HC 26 9HC HAAA HAAA H 0 0 N N N -36.879 16.394 108.560 3.121 5.257 1.345 HAAA 9HC 27 9HC HAAB HAAB H 0 0 N N N -36.201 17.979 109.067 4.496 4.690 2.324 HAAB 9HC 28 9HC HOAD HOAD H 0 0 N N N -33.756 15.525 110.115 2.259 4.444 -1.253 HOAD 9HC 29 9HC HAH HAH H 0 1 N N N -30.247 8.462 110.709 -5.464 -0.411 -1.951 HAH 9HC 30 9HC HAI HAI H 0 1 N N N -34.101 9.207 109.000 -3.989 0.107 2.022 HAI 9HC 31 9HC HAJ HAJ H 0 1 N N N -29.771 10.873 110.597 -3.245 0.131 -2.859 HAJ 9HC 32 9HC HAK HAK H 0 1 N N N -33.625 11.580 108.878 -1.762 0.656 1.136 HAK 9HC 33 9HC HAL HAL H 0 1 N N N -33.538 17.140 104.766 5.020 0.283 1.330 HAL 9HC 34 9HC HAM HAM H 0 1 N N N -33.263 13.761 109.685 0.292 0.236 0.138 HAM 9HC 35 9HC HAMA HAMA H 0 0 N N N -32.614 13.347 108.062 -0.156 1.958 0.078 HAMA 9HC 36 9HC HAN HAN H 0 1 N N N -32.053 15.765 109.770 1.637 0.515 -1.926 HAN 9HC 37 9HC HANA HANA H 0 0 N N N -31.042 15.309 108.357 1.189 2.236 -1.987 HANA 9HC 38 9HC HAO HAO H 0 1 N N N -31.779 16.091 104.705 3.215 -0.806 -1.396 HAO 9HC 39 9HC HAOA HAOA H 0 0 N N N -31.324 14.865 105.935 2.128 -1.038 -0.006 HAOA 9HC 40 # 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 9HC BR CAS SING N N 1 9HC CAA CAT SING N N 2 9HC OAB CAR DOUB N N 3 9HC OAC PAY DOUB N N 4 9HC OAD CAW SING N N 5 9HC OAE PAY SING N N 6 9HC OAF PAY SING N N 7 9HC CAH CAJ DOUB Y N 8 9HC CAH CAS SING Y N 9 9HC CAI CAK SING Y N 10 9HC CAI CAS DOUB Y N 11 9HC CAJ CAU SING Y N 12 9HC CAK CAU DOUB Y N 13 9HC CAL NAP DOUB Y N 14 9HC CAL CAV SING Y N 15 9HC CAM CAN SING N N 16 9HC CAM CAR SING N N 17 9HC CAN CAX SING N N 18 9HC CAO OAQ SING N N 19 9HC CAO CAV SING N N 20 9HC NAP CAT SING Y N 21 9HC OAQ PAY SING N N 22 9HC CAR CAU SING N N 23 9HC CAT CAW DOUB Y N 24 9HC CAV CAX DOUB Y N 25 9HC CAW CAX SING Y N 26 9HC CAA HAA SING N N 27 9HC CAA HAAA SING N N 28 9HC CAA HAAB SING N N 29 9HC OAD HOAD SING N N 30 9HC CAH HAH SING N N 31 9HC CAI HAI SING N N 32 9HC CAJ HAJ SING N N 33 9HC CAK HAK SING N N 34 9HC CAL HAL SING N N 35 9HC CAM HAM SING N N 36 9HC CAM HAMA SING N N 37 9HC CAN HAN SING N N 38 9HC CAN HANA SING N N 39 9HC CAO HAO SING N N 40 9HC CAO HAOA SING N N 41 # 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 9HC InChI InChI 1.03 "InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2" 9HC InChIKey InChI 1.03 LURUZQWETZCIOP-UHFFFAOYSA-L 9HC SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O" 9HC SMILES CACTVS 3.385 "Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O" 9HC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O" 9HC SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)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 9HC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9HC "Create component" 2015-12-17 EBI 9HC "Initial release" 2016-03-02 RCSB #