data_JRJ # _chem_comp.id JRJ _chem_comp.name "4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 Br4 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-10 _chem_comp.pdbx_modified_date 2014-09-05 _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 600.932 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JRJ _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 4BXB _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 JRJ N01 N01 N 0 1 N N N 4.779 -9.264 -7.735 12.865 0.119 1.247 N01 JRJ 1 JRJ C02 C02 C 0 1 N N N 4.394 -7.983 -8.258 11.551 -0.515 1.073 C02 JRJ 2 JRJ C03 C03 C 0 1 N N N 4.818 -7.640 -9.648 10.555 0.515 0.536 C03 JRJ 3 JRJ C04 C04 C 0 1 N N N 4.709 -6.216 -10.085 9.187 -0.145 0.354 C04 JRJ 4 JRJ C05 C05 C 0 1 N N N 5.084 -5.164 -9.096 8.191 0.885 -0.183 C05 JRJ 5 JRJ N06 N06 N 0 1 Y N N 4.946 -3.781 -9.465 6.881 0.253 -0.357 N06 JRJ 6 JRJ C07 C07 C 0 1 Y N N 5.276 -3.224 -10.667 5.716 0.682 0.182 C07 JRJ 7 JRJ C08 C08 C 0 1 Y N N 4.965 -1.803 -10.570 4.766 -0.189 -0.232 C08 JRJ 8 JRJ C09 C09 C 0 1 N N N 5.138 -0.737 -11.606 3.297 -0.145 0.100 C09 JRJ 9 JRJ C10 C10 C 0 1 N N N 4.220 -0.722 -12.782 2.481 -0.144 -1.195 C10 JRJ 10 JRJ N11 N11 N 0 1 Y N N 4.521 -1.606 -13.871 1.053 -0.101 -0.872 N11 JRJ 11 JRJ N12 N12 N 0 1 Y N N 4.616 -1.245 -15.123 0.386 0.992 -0.733 N12 JRJ 12 JRJ C13 C13 C 0 1 Y N N 4.918 -2.383 -15.887 -0.871 0.692 -0.447 C13 JRJ 13 JRJ C14 C14 C 0 1 Y N N 5.139 -2.635 -17.255 -2.055 1.406 -0.187 C14 JRJ 14 JRJ BR1 BR1 BR 0 0 N N N 5.036 -1.181 -18.531 -2.051 3.297 -0.206 BR1 JRJ 15 JRJ C16 C16 C 0 1 Y N N 5.430 -3.939 -17.700 -3.202 0.726 0.079 C16 JRJ 16 JRJ BR2 BR2 BR 0 0 N N N 5.739 -4.326 -19.577 -4.788 1.695 0.426 BR2 JRJ 17 JRJ C18 C18 C 0 1 Y N N 5.502 -5.002 -16.764 -3.239 -0.670 0.101 C18 JRJ 18 JRJ BR3 BR3 BR 0 0 N N N 5.906 -6.782 -17.411 -4.874 -1.543 0.478 BR3 JRJ 19 JRJ C20 C20 C 0 1 Y N N 5.283 -4.755 -15.396 -2.130 -1.418 -0.142 C20 JRJ 20 JRJ BR4 BR4 BR 0 0 N N N 5.373 -6.181 -14.090 -2.227 -3.307 -0.104 BR4 JRJ 21 JRJ C22 C22 C 0 1 Y N N 4.993 -3.456 -14.956 -0.909 -0.777 -0.423 C22 JRJ 22 JRJ N23 N23 N 0 1 Y N N 4.729 -2.879 -13.712 0.328 -1.152 -0.704 N23 JRJ 23 JRJ N24 N24 N 0 1 Y N N 4.479 -1.668 -9.304 5.388 -1.095 -0.994 N24 JRJ 24 JRJ N25 N25 N 0 1 Y N N 4.484 -2.829 -8.696 6.639 -0.803 -1.053 N25 JRJ 25 JRJ H011 H011 H 0 0 N N N 4.432 -9.362 -6.802 12.800 0.927 1.848 H011 JRJ 26 JRJ H012 H012 H 0 0 N N N 4.397 -9.987 -8.310 13.540 -0.542 1.602 H012 JRJ 27 JRJ H021 H021 H 0 0 N N N 3.295 -7.934 -8.229 11.637 -1.341 0.367 H021 JRJ 28 JRJ H022 H022 H 0 0 N N N 4.813 -7.217 -7.589 11.200 -0.893 2.034 H022 JRJ 29 JRJ H031 H031 H 0 0 N N N 5.873 -7.933 -9.749 10.470 1.340 1.242 H031 JRJ 30 JRJ H032 H032 H 0 0 N N N 4.203 -8.240 -10.335 10.906 0.893 -0.424 H032 JRJ 31 JRJ H041 H041 H 0 0 N N N 5.359 -6.090 -10.963 9.272 -0.971 -0.352 H041 JRJ 32 JRJ H042 H042 H 0 0 N N N 3.663 -6.039 -10.374 8.836 -0.523 1.315 H042 JRJ 33 JRJ H051 H051 H 0 0 N N N 4.461 -5.323 -8.204 8.106 1.710 0.523 H051 JRJ 34 JRJ H052 H052 H 0 0 N N N 6.141 -5.325 -8.839 8.542 1.263 -1.143 H052 JRJ 35 JRJ H07 H07 H 0 1 N N N 5.688 -3.737 -11.524 5.574 1.545 0.816 H07 JRJ 36 JRJ H091 H091 H 0 0 N N N 5.026 0.231 -11.096 3.032 -1.018 0.695 H091 JRJ 37 JRJ H092 H092 H 0 0 N N N 6.162 -0.829 -11.997 3.079 0.761 0.667 H092 JRJ 38 JRJ H101 H101 H 0 0 N N N 3.214 -0.979 -12.418 2.746 0.730 -1.790 H101 JRJ 39 JRJ H102 H102 H 0 0 N N N 4.214 0.303 -13.182 2.699 -1.049 -1.762 H102 JRJ 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 JRJ N01 C02 SING N N 1 JRJ C02 C03 SING N N 2 JRJ C03 C04 SING N N 3 JRJ C04 C05 SING N N 4 JRJ C05 N06 SING N N 5 JRJ N06 C07 SING Y N 6 JRJ N06 N25 SING Y N 7 JRJ C07 C08 DOUB Y N 8 JRJ C08 C09 SING N N 9 JRJ C08 N24 SING Y N 10 JRJ C09 C10 SING N N 11 JRJ C10 N11 SING N N 12 JRJ N11 N12 SING Y N 13 JRJ N11 N23 SING Y N 14 JRJ N12 C13 DOUB Y N 15 JRJ C13 C14 SING Y N 16 JRJ C13 C22 SING Y N 17 JRJ C14 BR1 SING N N 18 JRJ C14 C16 DOUB Y N 19 JRJ C16 BR2 SING N N 20 JRJ C16 C18 SING Y N 21 JRJ C18 BR3 SING N N 22 JRJ C18 C20 DOUB Y N 23 JRJ C20 BR4 SING N N 24 JRJ C20 C22 SING Y N 25 JRJ C22 N23 DOUB Y N 26 JRJ N24 N25 DOUB Y N 27 JRJ N01 H011 SING N N 28 JRJ N01 H012 SING N N 29 JRJ C02 H021 SING N N 30 JRJ C02 H022 SING N N 31 JRJ C03 H031 SING N N 32 JRJ C03 H032 SING N N 33 JRJ C04 H041 SING N N 34 JRJ C04 H042 SING N N 35 JRJ C05 H051 SING N N 36 JRJ C05 H052 SING N N 37 JRJ C07 H07 SING N N 38 JRJ C09 H091 SING N N 39 JRJ C09 H092 SING N N 40 JRJ C10 H101 SING N N 41 JRJ C10 H102 SING N N 42 # 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 JRJ SMILES ACDLabs 12.01 "Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)CCCCN" JRJ InChI InChI 1.03 "InChI=1S/C14H15Br4N7/c15-9-10(16)12(18)14-13(11(9)17)21-25(22-14)6-3-8-7-24(23-20-8)5-2-1-4-19/h7H,1-6,19H2" JRJ InChIKey InChI 1.03 KAIWWTMLTRXFON-UHFFFAOYSA-N JRJ SMILES_CANONICAL CACTVS 3.385 "NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1" JRJ SMILES CACTVS 3.385 "NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1" JRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br" JRJ SMILES "OpenEye OEToolkits" 1.9.2 "c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br" # 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 JRJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-{4-[2-(4,5,6,7-tetrabromo-2H-benzotriazol-2-yl)ethyl]-1H-1,2,3-triazol-1-yl}butan-1-amine" JRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JRJ "Create component" 2013-07-10 EBI JRJ "Initial release" 2014-07-30 RCSB JRJ "Modify descriptor" 2014-09-05 RCSB #