data_XTW # _chem_comp.id XTW _chem_comp.name "2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2017-02-10 _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 341.792 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XTW _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 5UGT _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 XTW CL CL1 CL 0 0 N N N -28.932 1.518 -40.399 5.833 0.515 0.168 CL XTW 1 XTW CAS C1 C 0 1 Y N N -29.233 2.474 -41.927 4.633 -0.730 0.007 CAS XTW 2 XTW CAE C2 C 0 1 Y N N -30.168 2.084 -42.844 5.009 -2.059 0.022 CAE XTW 3 XTW CAC C3 C 0 1 Y N N -30.368 2.837 -43.998 4.054 -3.051 -0.106 CAC XTW 4 XTW CAD C4 C 0 1 Y N N -29.618 3.971 -44.240 2.720 -2.715 -0.250 CAD XTW 5 XTW CAF C5 C 0 1 Y N N -28.675 4.381 -43.317 2.339 -1.387 -0.267 CAF XTW 6 XTW CAV C6 C 0 1 Y N N -28.501 3.628 -42.180 3.294 -0.390 -0.133 CAV XTW 7 XTW OAP O1 O 0 1 N N N -27.626 3.904 -41.191 2.921 0.916 -0.148 OAP XTW 8 XTW CAU C7 C 0 1 Y N N -26.978 5.060 -41.009 1.591 1.201 -0.187 CAU XTW 9 XTW CAQ C8 C 0 1 Y N N -27.693 6.218 -40.742 0.857 1.267 0.994 CAQ XTW 10 XTW CAI C9 C 0 1 Y N N -27.015 7.394 -40.503 -0.496 1.557 0.949 CAI XTW 11 XTW OAA O2 O 0 1 N N N -29.036 6.149 -40.750 1.467 1.047 2.189 OAA XTW 12 XTW CAH C10 C 0 1 Y N N -25.606 5.032 -41.005 0.966 1.430 -1.402 CAH XTW 13 XTW CAG C11 C 0 1 Y N N -24.926 6.195 -40.780 -0.386 1.719 -1.440 CAG XTW 14 XTW CAR C12 C 0 1 Y N N -25.618 7.378 -40.531 -1.116 1.780 -0.268 CAR XTW 15 XTW CAM C13 C 0 1 N N N -24.881 8.526 -40.324 -2.589 2.095 -0.315 CAM XTW 16 XTW NAX N1 N 0 1 Y N N -24.286 8.911 -41.665 -3.351 0.850 -0.438 NAX XTW 17 XTW CAJ C14 C 0 1 Y N N -24.903 9.217 -42.829 -4.342 0.442 0.388 CAJ XTW 18 XTW NAO N2 N 0 1 Y N N -23.071 8.969 -41.812 -3.197 -0.041 -1.355 NAO XTW 19 XTW NAN N3 N 0 1 Y N N -22.800 9.292 -43.021 -4.024 -1.010 -1.175 NAN XTW 20 XTW CAT C15 C 0 1 Y N N -23.925 9.456 -43.673 -4.765 -0.751 -0.091 CAT XTW 21 XTW CAW C16 C 0 1 N N N -23.958 9.896 -45.097 -5.855 -1.619 0.484 CAW XTW 22 XTW CAK C17 C 0 1 N N N -23.661 11.384 -45.189 -7.295 -1.312 0.067 CAK XTW 23 XTW CAL C18 C 0 1 N N N -24.986 10.885 -45.650 -6.818 -0.974 1.482 CAL XTW 24 XTW H1 H1 H 0 1 N N N -30.752 1.192 -42.674 6.050 -2.325 0.135 H1 XTW 25 XTW H2 H2 H 0 1 N N N -31.118 2.531 -44.712 4.350 -4.089 -0.094 H2 XTW 26 XTW H3 H3 H 0 1 N N N -29.768 4.536 -45.148 1.976 -3.491 -0.351 H3 XTW 27 XTW H4 H4 H 0 1 N N N -28.088 5.272 -43.485 1.297 -1.126 -0.380 H4 XTW 28 XTW H5 H5 H 0 1 N N N -27.552 8.308 -40.298 -1.068 1.609 1.863 H5 XTW 29 XTW H6 H6 H 0 1 N N N -29.399 7.005 -40.554 1.827 1.845 2.600 H6 XTW 30 XTW H7 H7 H 0 1 N N N -25.074 4.108 -41.177 1.534 1.384 -2.319 H7 XTW 31 XTW H8 H8 H 0 1 N N N -23.846 6.197 -40.795 -0.872 1.898 -2.387 H8 XTW 32 XTW H9 H9 H 0 1 N N N -24.080 8.336 -39.595 -2.879 2.610 0.601 H9 XTW 33 XTW H10 H10 H 0 1 N N N -25.531 9.332 -39.953 -2.796 2.735 -1.173 H10 XTW 34 XTW H11 H11 H 0 1 N N N -25.965 9.256 -43.022 -4.720 0.963 1.255 H11 XTW 35 XTW H12 H12 H 0 1 N N N -23.458 9.249 -45.833 -5.589 -2.664 0.644 H12 XTW 36 XTW H13 H13 H 0 1 N N N -22.929 11.751 -45.924 -7.454 -0.483 -0.622 H13 XTW 37 XTW H14 H14 H 0 1 N N N -23.593 11.986 -44.271 -7.976 -2.155 -0.046 H14 XTW 38 XTW H15 H15 H 0 1 N N N -25.892 11.117 -45.070 -7.186 -1.594 2.299 H15 XTW 39 XTW H16 H16 H 0 1 N N N -25.228 10.882 -46.723 -6.663 0.078 1.723 H16 XTW 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 XTW CAL CAK SING N N 1 XTW CAL CAW SING N N 2 XTW CAK CAW SING N N 3 XTW CAW CAT SING N N 4 XTW CAD CAC DOUB Y N 5 XTW CAD CAF SING Y N 6 XTW CAC CAE SING Y N 7 XTW CAT NAN SING Y N 8 XTW CAT CAJ DOUB Y N 9 XTW CAF CAV DOUB Y N 10 XTW NAN NAO DOUB Y N 11 XTW CAE CAS DOUB Y N 12 XTW CAJ NAX SING Y N 13 XTW CAV CAS SING Y N 14 XTW CAV OAP SING N N 15 XTW CAS CL SING N N 16 XTW NAO NAX SING Y N 17 XTW NAX CAM SING N N 18 XTW OAP CAU SING N N 19 XTW CAU CAH DOUB Y N 20 XTW CAU CAQ SING Y N 21 XTW CAH CAG SING Y N 22 XTW CAG CAR DOUB Y N 23 XTW OAA CAQ SING N N 24 XTW CAQ CAI DOUB Y N 25 XTW CAR CAI SING Y N 26 XTW CAR CAM SING N N 27 XTW CAE H1 SING N N 28 XTW CAC H2 SING N N 29 XTW CAD H3 SING N N 30 XTW CAF H4 SING N N 31 XTW CAI H5 SING N N 32 XTW OAA H6 SING N N 33 XTW CAH H7 SING N N 34 XTW CAG H8 SING N N 35 XTW CAM H9 SING N N 36 XTW CAM H10 SING N N 37 XTW CAJ H11 SING N N 38 XTW CAW H12 SING N N 39 XTW CAK H13 SING N N 40 XTW CAK H14 SING N N 41 XTW CAL H15 SING N N 42 XTW CAL H16 SING N N 43 # 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 XTW InChI InChI 1.03 "InChI=1S/C18H16ClN3O2/c19-14-3-1-2-4-17(14)24-18-8-5-12(9-16(18)23)10-22-11-15(20-21-22)13-6-7-13/h1-5,8-9,11,13,23H,6-7,10H2" XTW InChIKey InChI 1.03 IZROJXZTNQQASI-UHFFFAOYSA-N XTW SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl" XTW SMILES CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl" XTW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4)Cl" XTW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4)Cl" # 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 XTW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XTW "Create component" 2017-01-12 EBI XTW "Initial release" 2017-02-15 RCSB #