data_N3Q # _chem_comp.id N3Q _chem_comp.name "2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 Cl2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-11 _chem_comp.pdbx_modified_date 2020-04-24 _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 317.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N3Q _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 6TDF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 N3Q OAP O1 O 0 1 N N N -2.565 -12.162 13.537 2.686 -2.468 1.477 OAP N3Q 1 N3Q CAO C1 C 0 1 N N N -1.984 -13.281 12.916 3.931 -2.021 0.937 CAO N3Q 2 N3Q CAM C2 C 0 1 N N N -0.490 -13.048 12.883 3.674 -1.213 -0.336 CAM N3Q 3 N3Q NAL N1 N 0 1 N N N 0.023 -13.871 14.009 2.937 0.007 -0.000 NAL N3Q 4 N3Q CAN C3 C 0 1 N N N 0.421 -13.102 15.218 3.664 1.233 0.337 CAN N3Q 5 N3Q CAQ C4 C 0 1 N N N 1.945 -12.983 15.441 3.917 2.043 -0.936 CAQ N3Q 6 N3Q OAR O2 O 0 1 N N N 2.674 -13.132 14.220 2.669 2.480 -1.478 OAR N3Q 7 N3Q CAF C5 C 0 1 Y N N 0.007 -15.213 13.992 1.542 0.002 -0.002 CAF N3Q 8 N3Q CAA C6 C 0 1 Y N N -0.386 -15.932 12.875 0.853 -1.165 -0.317 CAA N3Q 9 N3Q CAB C7 C 0 1 Y N N -0.405 -17.328 12.882 -0.526 -1.174 -0.319 CAB N3Q 10 N3Q CL2 CL1 CL 0 0 N N N -0.892 -18.105 11.453 -1.384 -2.630 -0.713 CL2 N3Q 11 N3Q CAE C8 C 0 1 Y N N 0.370 -15.933 15.117 0.843 1.161 0.317 CAE N3Q 12 N3Q CAD C9 C 0 1 Y N N 0.352 -17.326 15.125 -0.536 1.159 0.318 CAD N3Q 13 N3Q CL1 CL2 CL 0 0 N N N 0.819 -18.097 16.570 -1.407 2.607 0.716 CL1 N3Q 14 N3Q CAC C10 C 0 1 Y N N -0.035 -18.072 14.009 -1.231 -0.009 -0.005 CAC N3Q 15 N3Q CAG C11 C 0 1 Y N N -0.053 -19.438 14.030 -2.709 -0.015 -0.007 CAG N3Q 16 N3Q NAK N2 N 0 1 Y N N -0.757 -20.203 14.878 -3.528 1.000 0.409 NAK N3Q 17 N3Q CAJ C12 C 0 1 Y N N -0.485 -21.471 14.561 -4.800 0.548 0.224 CAJ N3Q 18 N3Q NAI N3 N 0 1 Y N N 0.359 -21.460 13.523 -4.719 -0.658 -0.270 NAI N3Q 19 N3Q NAH N4 N 0 1 Y N N 0.622 -20.262 13.211 -3.487 -0.994 -0.414 NAH N3Q 20 N3Q H1 H1 H 0 1 N N N -3.508 -12.274 13.575 2.773 -2.988 2.288 H1 N3Q 21 N3Q H2 H2 H 0 1 N N N -2.372 -13.388 11.892 4.440 -1.393 1.669 H2 N3Q 22 N3Q H3 H3 H 0 1 N N N -2.211 -14.191 13.491 4.556 -2.882 0.701 H3 N3Q 23 N3Q H4 H4 H 0 1 N N N -0.062 -13.383 11.926 4.626 -0.947 -0.796 H4 N3Q 24 N3Q H5 H5 H 0 1 N N N -0.256 -11.984 13.037 3.088 -1.811 -1.034 H5 N3Q 25 N3Q H6 H6 H 0 1 N N N 0.009 -12.086 15.128 3.072 1.827 1.033 H6 N3Q 26 N3Q H7 H7 H 0 1 N N N -0.015 -13.598 16.097 4.617 0.975 0.799 H7 N3Q 27 N3Q H8 H8 H 0 1 N N N 2.264 -13.767 16.144 4.534 2.910 -0.699 H8 N3Q 28 N3Q H9 H9 H 0 1 N N N 2.166 -11.994 15.869 4.432 1.419 -1.667 H9 N3Q 29 N3Q H10 H10 H 0 1 N N N 3.605 -13.053 14.395 2.753 3.001 -2.289 H10 N3Q 30 N3Q H11 H11 H 0 1 N N N -0.683 -15.403 11.982 1.399 -2.064 -0.560 H11 N3Q 31 N3Q H12 H12 H 0 1 N N N 0.674 -15.403 16.008 1.381 2.064 0.566 H12 N3Q 32 N3Q H13 H13 H 0 1 N N N -1.366 -19.886 15.605 -3.259 1.862 0.762 H13 N3Q 33 N3Q H14 H14 H 0 1 N N N -0.876 -22.349 15.054 -5.709 1.089 0.445 H14 N3Q 34 # # 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 N3Q CL2 CAB SING N N 1 N3Q CAA CAB DOUB Y N 2 N3Q CAA CAF SING Y N 3 N3Q CAB CAC SING Y N 4 N3Q CAM CAO SING N N 5 N3Q CAM NAL SING N N 6 N3Q CAO OAP SING N N 7 N3Q NAH NAI SING Y N 8 N3Q NAH CAG DOUB Y N 9 N3Q NAI CAJ DOUB Y N 10 N3Q CAF NAL SING N N 11 N3Q CAF CAE DOUB Y N 12 N3Q NAL CAN SING N N 13 N3Q CAC CAG SING N N 14 N3Q CAC CAD DOUB Y N 15 N3Q CAG NAK SING Y N 16 N3Q OAR CAQ SING N N 17 N3Q CAJ NAK SING Y N 18 N3Q CAE CAD SING Y N 19 N3Q CAD CL1 SING N N 20 N3Q CAN CAQ SING N N 21 N3Q OAP H1 SING N N 22 N3Q CAO H2 SING N N 23 N3Q CAO H3 SING N N 24 N3Q CAM H4 SING N N 25 N3Q CAM H5 SING N N 26 N3Q CAN H6 SING N N 27 N3Q CAN H7 SING N N 28 N3Q CAQ H8 SING N N 29 N3Q CAQ H9 SING N N 30 N3Q OAR H10 SING N N 31 N3Q CAA H11 SING N N 32 N3Q CAE H12 SING N N 33 N3Q NAK H13 SING N N 34 N3Q CAJ H14 SING N N 35 # # 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 N3Q InChI InChI 1.03 "InChI=1S/C12H14Cl2N4O2/c13-9-5-8(18(1-3-19)2-4-20)6-10(14)11(9)12-15-7-16-17-12/h5-7,19-20H,1-4H2,(H,15,16,17)" N3Q InChIKey InChI 1.03 KTFYALGLEDTFHG-UHFFFAOYSA-N N3Q SMILES_CANONICAL CACTVS 3.385 "OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2" N3Q SMILES CACTVS 3.385 "OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2" N3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO" N3Q SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO" # _pdbx_chem_comp_identifier.comp_id N3Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N3Q "Create component" 2019-11-11 PDBE N3Q "Initial release" 2020-04-29 RCSB ##