data_XT5 # _chem_comp.id XT5 _chem_comp.name "5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 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 321.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XT5 _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 5UGS _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 XT5 CAK C1 C 0 1 N N N 23.291 -60.144 -48.939 -6.887 -1.406 -0.020 CAK XT5 1 XT5 CAL C2 C 0 1 N N N 24.556 -60.041 -48.390 -6.411 -1.160 1.413 CAL XT5 2 XT5 CAW C3 C 0 1 N N N 23.683 -58.844 -48.386 -5.439 -1.713 0.368 CAW XT5 3 XT5 CAT C4 C 0 1 Y N N 22.982 -58.596 -47.110 -4.369 -0.785 -0.147 CAT XT5 4 XT5 CAJ C5 C 0 1 Y N N 22.403 -57.493 -46.694 -3.967 0.379 0.416 CAJ XT5 5 XT5 NAN N1 N 0 1 Y N N 22.845 -59.479 -46.166 -3.626 -0.952 -1.247 NAN XT5 6 XT5 NAO N2 N 0 1 Y N N 22.240 -58.931 -45.234 -2.820 0.044 -1.360 NAO XT5 7 XT5 NAX N3 N 0 1 Y N N 21.927 -57.777 -45.486 -2.991 0.867 -0.385 NAX XT5 8 XT5 CAM C6 C 0 1 N N N 21.216 -56.876 -44.594 -2.253 2.114 -0.175 CAM XT5 9 XT5 CAR C7 C 0 1 Y N N 19.986 -56.375 -45.122 -0.773 1.827 -0.161 CAR XT5 10 XT5 CAI C8 C 0 1 Y N N 19.929 -55.073 -45.652 -0.142 1.517 1.029 CAI XT5 11 XT5 CAS C9 C 0 1 Y N N 18.737 -54.544 -46.140 1.217 1.247 1.043 CAS XT5 12 XT5 OAB O1 O 0 1 N N N 18.656 -53.264 -46.683 1.839 0.941 2.213 OAB XT5 13 XT5 CAG C10 C 0 1 Y N N 18.834 -57.157 -45.068 -0.052 1.868 -1.340 CAG XT5 14 XT5 CAH C11 C 0 1 Y N N 17.635 -56.647 -45.523 1.305 1.604 -1.332 CAH XT5 15 XT5 CAV C12 C 0 1 Y N N 17.590 -55.362 -46.054 1.943 1.288 -0.143 CAV XT5 16 XT5 OAP O2 O 0 1 N N N 16.413 -54.868 -46.484 3.277 1.023 -0.135 OAP XT5 17 XT5 CAU C13 C 0 1 Y N N 16.128 -54.775 -47.809 3.669 -0.278 -0.128 CAU XT5 18 XT5 CAF C14 C 0 1 Y N N 17.001 -55.183 -48.826 2.726 -1.288 -0.247 CAF XT5 19 XT5 CAD C15 C 0 1 Y N N 16.630 -55.047 -50.150 3.128 -2.610 -0.240 CAD XT5 20 XT5 CAC C16 C 0 1 Y N N 15.403 -54.486 -50.466 4.468 -2.926 -0.114 CAC XT5 21 XT5 CAE C17 C 0 1 Y N N 14.550 -54.074 -49.431 5.410 -1.921 0.005 CAE XT5 22 XT5 CAQ C18 C 0 1 Y N N 14.885 -54.203 -48.100 5.014 -0.598 -0.007 CAQ XT5 23 XT5 CAA C19 C 0 1 N N N 13.963 -53.755 -47.127 6.041 0.498 0.122 CAA XT5 24 XT5 H1 H1 H 0 1 N N N 23.179 -60.259 -50.027 -7.552 -2.252 -0.191 H1 XT5 25 XT5 H2 H2 H 0 1 N N N 22.524 -60.743 -48.426 -7.065 -0.533 -0.648 H2 XT5 26 XT5 H3 H3 H 0 1 N N N 24.784 -60.554 -47.444 -6.276 -0.125 1.728 H3 XT5 27 XT5 H4 H4 H 0 1 N N N 25.439 -60.070 -49.045 -6.763 -1.845 2.184 H4 XT5 28 XT5 H5 H5 H 0 1 N N N 23.907 -58.004 -49.059 -5.152 -2.761 0.452 H5 XT5 29 XT5 H6 H6 H 0 1 N N N 22.329 -56.554 -47.222 -4.348 0.827 1.321 H6 XT5 30 XT5 H7 H7 H 0 1 N N N 20.996 -57.417 -43.662 -2.480 2.811 -0.982 H7 XT5 31 XT5 H8 H8 H 0 1 N N N 21.871 -56.020 -44.375 -2.546 2.554 0.778 H8 XT5 32 XT5 H9 H9 H 0 1 N N N 20.826 -54.473 -45.681 -0.708 1.486 1.949 H9 XT5 33 XT5 H10 H10 H 0 1 N N N 19.514 -52.856 -46.664 2.188 1.709 2.685 H10 XT5 34 XT5 H11 H11 H 0 1 N N N 18.879 -58.160 -44.671 -0.549 2.106 -2.268 H11 XT5 35 XT5 H12 H12 H 0 1 N N N 16.736 -57.243 -45.467 1.867 1.636 -2.254 H12 XT5 36 XT5 H13 H13 H 0 1 N N N 17.964 -55.604 -48.575 1.679 -1.042 -0.345 H13 XT5 37 XT5 H14 H14 H 0 1 N N N 17.294 -55.377 -50.936 2.394 -3.398 -0.332 H14 XT5 38 XT5 H15 H15 H 0 1 N N N 15.107 -54.367 -51.498 4.780 -3.960 -0.108 H15 XT5 39 XT5 H16 H16 H 0 1 N N N 13.595 -53.639 -49.687 6.456 -2.170 0.104 H16 XT5 40 XT5 H17 H17 H 0 1 N N N 13.286 -54.579 -46.855 6.394 0.784 -0.869 H17 XT5 41 XT5 H18 H18 H 0 1 N N N 14.508 -53.419 -46.233 5.591 1.362 0.610 H18 XT5 42 XT5 H19 H19 H 0 1 N N N 13.377 -52.919 -47.535 6.881 0.140 0.718 H19 XT5 43 # 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 XT5 CAC CAD DOUB Y N 1 XT5 CAC CAE SING Y N 2 XT5 CAD CAF SING Y N 3 XT5 CAE CAQ DOUB Y N 4 XT5 CAK CAL SING N N 5 XT5 CAK CAW SING N N 6 XT5 CAF CAU DOUB Y N 7 XT5 CAL CAW SING N N 8 XT5 CAW CAT SING N N 9 XT5 CAQ CAU SING Y N 10 XT5 CAQ CAA SING N N 11 XT5 CAU OAP SING N N 12 XT5 CAT CAJ DOUB Y N 13 XT5 CAT NAN SING Y N 14 XT5 CAJ NAX SING Y N 15 XT5 OAB CAS SING N N 16 XT5 OAP CAV SING N N 17 XT5 NAN NAO DOUB Y N 18 XT5 CAS CAV DOUB Y N 19 XT5 CAS CAI SING Y N 20 XT5 CAV CAH SING Y N 21 XT5 CAI CAR DOUB Y N 22 XT5 CAH CAG DOUB Y N 23 XT5 NAX NAO SING Y N 24 XT5 NAX CAM SING N N 25 XT5 CAR CAG SING Y N 26 XT5 CAR CAM SING N N 27 XT5 CAK H1 SING N N 28 XT5 CAK H2 SING N N 29 XT5 CAL H3 SING N N 30 XT5 CAL H4 SING N N 31 XT5 CAW H5 SING N N 32 XT5 CAJ H6 SING N N 33 XT5 CAM H7 SING N N 34 XT5 CAM H8 SING N N 35 XT5 CAI H9 SING N N 36 XT5 OAB H10 SING N N 37 XT5 CAG H11 SING N N 38 XT5 CAH H12 SING N N 39 XT5 CAF H13 SING N N 40 XT5 CAD H14 SING N N 41 XT5 CAC H15 SING N N 42 XT5 CAE H16 SING N N 43 XT5 CAA H17 SING N N 44 XT5 CAA H18 SING N N 45 XT5 CAA H19 SING N N 46 # 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 XT5 InChI InChI 1.03 "InChI=1S/C19H19N3O2/c1-13-4-2-3-5-18(13)24-19-9-6-14(10-17(19)23)11-22-12-16(20-21-22)15-7-8-15/h2-6,9-10,12,15,23H,7-8,11H2,1H3" XT5 InChIKey InChI 1.03 VWPWFFSOJLWTDA-UHFFFAOYSA-N XT5 SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1Oc2ccc(Cn3cc(nn3)C4CC4)cc2O" XT5 SMILES CACTVS 3.385 "Cc1ccccc1Oc2ccc(Cn3cc(nn3)C4CC4)cc2O" XT5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)C4CC4" XT5 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)C4CC4" # 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 XT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)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 XT5 "Create component" 2017-01-12 EBI XT5 "Initial release" 2017-02-15 RCSB #