data_4B0 # _chem_comp.id 4B0 _chem_comp.name "3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Br4 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 492.787 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4B0 _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 3OFM _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 4B0 OAA OAA O 0 1 N N N 3.731 -11.448 4.608 6.278 -1.030 -1.735 OAA 4B0 1 4B0 BRAB BRAB BR 0 0 N N N -1.887 -12.508 11.387 -3.165 0.896 -0.300 BRAB 4B0 2 4B0 BRAC BRAC BR 0 0 N N N 1.168 -12.041 10.491 -0.514 2.784 -0.045 BRAC 4B0 3 4B0 BRAD BRAD BR 0 0 N N N -4.255 -13.392 9.173 -2.919 -2.334 -0.086 BRAD 4B0 4 4B0 BRAE BRAE BR 0 0 N N N 2.004 -12.468 7.259 2.429 1.444 0.425 BRAE 4B0 5 4B0 CAF CAF C 0 1 N N N 2.694 -12.272 4.004 5.641 -1.078 -0.457 CAF 4B0 6 4B0 CAG CAG C 0 1 N N N 1.324 -12.059 4.696 4.172 -1.468 -0.634 CAG 4B0 7 4B0 CAH CAH C 0 1 N N N 0.396 -13.292 4.611 3.489 -1.520 0.734 CAH 4B0 8 4B0 NAI NAI N 0 1 Y N N -2.703 -13.627 6.177 0.281 -3.137 0.390 NAI 4B0 9 4B0 NAJ NAJ N 0 1 Y N N -1.899 -13.636 5.232 1.554 -3.193 0.565 NAJ 4B0 10 4B0 CAK CAK C 0 1 Y N N -1.454 -12.750 9.558 -1.472 0.101 -0.027 CAK 4B0 11 4B0 CAL CAL C 0 1 Y N N -0.124 -12.551 9.171 -0.344 0.905 0.082 CAL 4B0 12 4B0 CAM CAM C 0 1 Y N N -2.437 -13.123 8.627 -1.371 -1.258 0.063 CAM 4B0 13 4B0 CAN CAN C 0 1 Y N N 0.225 -12.723 7.828 0.899 0.342 0.281 CAN 4B0 14 4B0 CAO CAO C 0 1 Y N N -2.055 -13.290 7.290 -0.119 -1.855 0.266 CAO 4B0 15 4B0 CAP CAP C 0 1 Y N N -0.737 -13.092 6.891 1.022 -1.041 0.374 CAP 4B0 16 4B0 NAQ NAQ N 0 1 Y N N -0.749 -13.324 5.578 2.083 -1.894 0.564 NAQ 4B0 17 4B0 HOAA HOAA H 0 0 N N N 4.556 -11.601 4.163 7.214 -0.788 -1.699 HOAA 4B0 18 4B0 HAF HAF H 0 1 N N N 2.600 -12.002 2.942 6.140 -1.816 0.170 HAF 4B0 19 4B0 HAFA HAFA H 0 0 N N N 2.980 -13.330 4.102 5.701 -0.098 0.016 HAFA 4B0 20 4B0 HAG HAG H 0 1 N N N 1.506 -11.839 5.758 3.673 -0.730 -1.262 HAG 4B0 21 4B0 HAGA HAGA H 0 0 N N N 0.819 -11.214 4.205 4.111 -2.448 -1.108 HAGA 4B0 22 4B0 HAH HAH H 0 1 N N N -0.031 -13.311 3.597 3.989 -2.258 1.362 HAH 4B0 23 4B0 HAHA HAHA H 0 0 N N N 1.014 -14.181 4.806 3.550 -0.540 1.207 HAHA 4B0 24 # 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 4B0 OAA CAF SING N N 1 4B0 BRAB CAK SING N N 2 4B0 BRAC CAL SING N N 3 4B0 BRAD CAM SING N N 4 4B0 BRAE CAN SING N N 5 4B0 CAF CAG SING N N 6 4B0 CAG CAH SING N N 7 4B0 CAH NAQ SING N N 8 4B0 NAI NAJ DOUB Y N 9 4B0 NAI CAO SING Y N 10 4B0 NAJ NAQ SING Y N 11 4B0 CAK CAL DOUB Y N 12 4B0 CAK CAM SING Y N 13 4B0 CAL CAN SING Y N 14 4B0 CAM CAO DOUB Y N 15 4B0 CAN CAP DOUB Y N 16 4B0 CAO CAP SING Y N 17 4B0 CAP NAQ SING Y N 18 4B0 OAA HOAA SING N N 19 4B0 CAF HAF SING N N 20 4B0 CAF HAFA SING N N 21 4B0 CAG HAG SING N N 22 4B0 CAG HAGA SING N N 23 4B0 CAH HAH SING N N 24 4B0 CAH HAHA SING N N 25 # 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 4B0 SMILES ACDLabs 12.01 "Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br" 4B0 SMILES_CANONICAL CACTVS 3.370 "OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12" 4B0 SMILES CACTVS 3.370 "OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12" 4B0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO" 4B0 SMILES "OpenEye OEToolkits" 1.7.0 "C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO" 4B0 InChI InChI 1.03 "InChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2" 4B0 InChIKey InChI 1.03 VXLNELSTYPRMEW-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 4B0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol" 4B0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(4,5,6,7-tetrabromobenzotriazol-1-yl)propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4B0 "Create component" 2010-08-16 RCSB 4B0 "Modify aromatic_flag" 2011-06-04 RCSB 4B0 "Modify descriptor" 2011-06-04 RCSB #