data_XT3 # _chem_comp.id XT3 _chem_comp.name "2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-10 _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 374.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XT3 _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 5MTQ _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 XT3 NAA N1 N 0 1 N N N 27.049 46.843 37.829 -5.970 -3.276 0.961 NAA XT3 1 XT3 CAC C1 C 0 1 N N N 26.377 46.114 37.474 -5.929 -2.255 0.465 CAC XT3 2 XT3 CAW C2 C 0 1 Y N N 25.514 45.173 37.017 -5.877 -0.967 -0.159 CAW XT3 3 XT3 CAF C3 C 0 1 Y N N 24.957 45.393 35.787 -7.052 -0.352 -0.600 CAF XT3 4 XT3 CAD C4 C 0 1 Y N N 24.074 44.485 35.252 -6.995 0.887 -1.200 CAD XT3 5 XT3 CAE C5 C 0 1 Y N N 23.764 43.370 35.988 -5.778 1.526 -1.370 CAE XT3 6 XT3 CAG C6 C 0 1 Y N N 24.325 43.129 37.220 -4.609 0.930 -0.939 CAG XT3 7 XT3 CAZ C7 C 0 1 Y N N 25.187 44.031 37.728 -4.648 -0.314 -0.327 CAZ XT3 8 XT3 OAT O1 O 0 1 N N N 25.772 43.872 38.888 -3.501 -0.899 0.102 OAT XT3 9 XT3 CAY C8 C 0 1 Y N N 25.552 42.722 39.618 -2.348 -0.184 0.012 CAY XT3 10 XT3 CAU C9 C 0 1 Y N N 26.224 41.522 39.312 -1.987 0.689 1.034 CAU XT3 11 XT3 CAJ C10 C 0 1 Y N N 26.014 40.385 40.056 -0.810 1.414 0.937 CAJ XT3 12 XT3 OAB O2 O 0 1 N N N 27.051 41.540 38.254 -2.787 0.830 2.124 OAB XT3 13 XT3 CAI C11 C 0 1 Y N N 24.706 42.774 40.694 -1.526 -0.328 -1.095 CAI XT3 14 XT3 CAH C12 C 0 1 Y N N 24.515 41.638 41.429 -0.354 0.398 -1.185 CAH XT3 15 XT3 CAV C13 C 0 1 Y N N 25.133 40.445 41.125 0.002 1.270 -0.172 CAV XT3 16 XT3 CAQ C14 C 0 1 N N N 24.830 39.389 41.965 1.281 2.060 -0.275 CAQ XT3 17 XT3 NBB N2 N 0 1 Y N N 23.474 38.780 41.557 2.377 1.295 0.323 NBB XT3 18 XT3 CAK C15 C 0 1 Y N N 23.390 37.780 40.681 3.543 0.972 -0.284 CAK XT3 19 XT3 NAS N3 N 0 1 Y N N 22.224 39.064 41.936 2.400 0.819 1.519 NAS XT3 20 XT3 NAR N4 N 0 1 Y N N 21.391 38.270 41.310 3.508 0.199 1.729 NAR XT3 21 XT3 CAX C16 C 0 1 Y N N 22.115 37.457 40.551 4.261 0.274 0.626 CAX XT3 22 XT3 CBA C17 C 0 1 N N N 21.596 36.331 39.612 5.636 -0.312 0.432 CBA XT3 23 XT3 CAO C18 C 0 1 N N N 20.107 36.391 39.500 6.462 0.613 -0.465 CAO XT3 24 XT3 CAM C19 C 0 1 N N N 19.364 36.045 40.745 7.858 0.019 -0.662 CAM XT3 25 XT3 CAL C20 C 0 1 N N N 20.190 35.081 41.573 7.739 -1.357 -1.320 CAL XT3 26 XT3 CAN C21 C 0 1 N N N 20.918 34.133 40.687 6.913 -2.282 -0.423 CAN XT3 27 XT3 CAP C22 C 0 1 N N N 22.036 34.928 40.076 5.517 -1.688 -0.226 CAP XT3 28 XT3 H1 H1 H 0 1 N N N 25.212 46.285 35.233 -8.003 -0.847 -0.471 H1 XT3 29 XT3 H2 H2 H 0 1 N N N 23.636 44.646 34.278 -7.903 1.362 -1.541 H2 XT3 30 XT3 H3 H3 H 0 1 N N N 23.057 42.659 35.587 -5.742 2.497 -1.842 H3 XT3 31 XT3 H4 H4 H 0 1 N N N 24.079 42.233 37.770 -3.664 1.435 -1.074 H4 XT3 32 XT3 H5 H5 H 0 1 N N N 26.524 39.465 39.813 -0.528 2.093 1.729 H5 XT3 33 XT3 H6 H6 H 0 1 N N N 27.445 40.682 38.145 -2.583 0.218 2.844 H6 XT3 34 XT3 H7 H7 H 0 1 N N N 24.201 43.692 40.956 -1.802 -1.009 -1.887 H7 XT3 35 XT3 H8 H8 H 0 1 N N N 23.853 41.677 42.282 0.285 0.285 -2.048 H8 XT3 36 XT3 H9 H9 H 0 1 N N N 25.615 38.622 41.887 1.504 2.255 -1.324 H9 XT3 37 XT3 H10 H10 H 0 1 N N N 24.772 39.751 43.002 1.167 3.007 0.254 H10 XT3 38 XT3 H11 H11 H 0 1 N N N 24.218 37.315 40.167 3.840 1.222 -1.292 H11 XT3 39 XT3 H12 H12 H 0 1 N N N 22.026 36.505 38.614 6.127 -0.413 1.400 H12 XT3 40 XT3 H13 H13 H 0 1 N N N 19.828 37.415 39.210 5.971 0.714 -1.433 H13 XT3 41 XT3 H14 H14 H 0 1 N N N 19.796 35.690 38.712 6.547 1.593 0.004 H14 XT3 42 XT3 H15 H15 H 0 1 N N N 19.176 36.960 41.326 8.447 0.677 -1.300 H15 XT3 43 XT3 H16 H16 H 0 1 N N N 18.405 35.574 40.481 8.349 -0.083 0.306 H16 XT3 44 XT3 H17 H17 H 0 1 N N N 19.525 34.515 42.242 7.248 -1.256 -2.287 H17 XT3 45 XT3 H18 H18 H 0 1 N N N 20.917 35.648 42.173 8.733 -1.781 -1.460 H18 XT3 46 XT3 H19 H19 H 0 1 N N N 20.248 33.748 39.904 6.828 -3.262 -0.892 H19 XT3 47 XT3 H20 H20 H 0 1 N N N 21.320 33.292 41.272 7.404 -2.383 0.545 H20 XT3 48 XT3 H21 H21 H 0 1 N N N 22.423 34.377 39.206 4.928 -2.346 0.412 H21 XT3 49 XT3 H22 H22 H 0 1 N N N 22.835 35.041 40.824 5.025 -1.586 -1.194 H22 XT3 50 # 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 XT3 CAD CAF DOUB Y N 1 XT3 CAD CAE SING Y N 2 XT3 CAF CAW SING Y N 3 XT3 CAE CAG DOUB Y N 4 XT3 CAW CAC SING N N 5 XT3 CAW CAZ DOUB Y N 6 XT3 CAG CAZ SING Y N 7 XT3 CAC NAA TRIP N N 8 XT3 CAZ OAT SING N N 9 XT3 OAB CAU SING N N 10 XT3 OAT CAY SING N N 11 XT3 CAU CAY DOUB Y N 12 XT3 CAU CAJ SING Y N 13 XT3 CAO CBA SING N N 14 XT3 CAO CAM SING N N 15 XT3 CBA CAP SING N N 16 XT3 CBA CAX SING N N 17 XT3 CAY CAI SING Y N 18 XT3 CAJ CAV DOUB Y N 19 XT3 CAP CAN SING N N 20 XT3 CAX CAK DOUB Y N 21 XT3 CAX NAR SING Y N 22 XT3 CAK NBB SING Y N 23 XT3 CAN CAL SING N N 24 XT3 CAI CAH DOUB Y N 25 XT3 CAM CAL SING N N 26 XT3 CAV CAH SING Y N 27 XT3 CAV CAQ SING N N 28 XT3 NAR NAS DOUB Y N 29 XT3 NBB NAS SING Y N 30 XT3 NBB CAQ SING N N 31 XT3 CAF H1 SING N N 32 XT3 CAD H2 SING N N 33 XT3 CAE H3 SING N N 34 XT3 CAG H4 SING N N 35 XT3 CAJ H5 SING N N 36 XT3 OAB H6 SING N N 37 XT3 CAI H7 SING N N 38 XT3 CAH H8 SING N N 39 XT3 CAQ H9 SING N N 40 XT3 CAQ H10 SING N N 41 XT3 CAK H11 SING N N 42 XT3 CBA H12 SING N N 43 XT3 CAO H13 SING N N 44 XT3 CAO H14 SING N N 45 XT3 CAM H15 SING N N 46 XT3 CAM H16 SING N N 47 XT3 CAL H17 SING N N 48 XT3 CAL H18 SING N N 49 XT3 CAN H19 SING N N 50 XT3 CAN H20 SING N N 51 XT3 CAP H21 SING N N 52 XT3 CAP H22 SING N N 53 # 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 XT3 InChI InChI 1.03 "InChI=1S/C22H22N4O2/c23-13-18-8-4-5-9-21(18)28-22-11-10-16(12-20(22)27)14-26-15-19(24-25-26)17-6-2-1-3-7-17/h4-5,8-12,15,17,27H,1-3,6-7,14H2" XT3 InChIKey InChI 1.03 IXUICFFBXXUCFL-UHFFFAOYSA-N XT3 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N" XT3 SMILES CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N" XT3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCCC4" XT3 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCCC4" # 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 XT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XT3 "Create component" 2017-01-10 EBI XT3 "Initial release" 2017-02-15 RCSB #