data_CQT # _chem_comp.id CQT _chem_comp.name "~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-03 _chem_comp.pdbx_modified_date 2018-12-07 _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 317.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQT _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 6F5S _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 CQT CAA C1 C 0 1 N N N -7.163 -8.715 -9.728 7.853 -0.257 -0.652 CAA CQT 1 CQT CAC C2 C 0 1 N N N -9.520 -8.931 -9.553 6.855 1.499 0.635 CAC CQT 2 CQT CAD C3 C 0 1 N N N -9.687 -7.888 -10.670 5.608 0.641 0.862 CAD CQT 3 CQT CAE C4 C 0 1 N N N -7.289 -7.690 -10.825 6.615 -1.133 -0.438 CAE CQT 4 CQT CAG C5 C 0 1 N N N -7.651 -9.461 -15.024 1.718 -1.002 -0.051 CAG CQT 5 CQT CAM C6 C 0 1 Y N N -2.075 -11.558 -17.738 -5.641 -0.002 0.056 CAM CQT 6 CQT CAN C7 C 0 1 Y N N -4.799 -9.084 -17.423 -1.880 0.233 -0.101 CAN CQT 7 CQT CAP C8 C 0 1 Y N N -4.022 -10.222 -17.171 -3.154 -0.313 0.017 CAP CQT 8 CQT CAQ C9 C 0 1 Y N N -3.344 -8.502 -19.140 -2.739 2.362 -0.365 CAQ CQT 9 CQT CAR C10 C 0 1 Y N N -2.858 -10.475 -17.919 -4.262 0.534 -0.063 CAR CQT 10 CQT CAS C11 C 0 1 Y N N -2.533 -9.572 -18.922 -4.038 1.899 -0.258 CAS CQT 11 CQT CAT C12 C 0 1 N N N -5.939 -8.719 -16.654 -0.693 -0.650 -0.019 CAT CQT 12 CQT CAV C13 C 0 1 N N N -7.286 -8.867 -13.618 2.989 -0.165 -0.209 CAV CQT 13 CQT CAW C14 C 0 1 N N N -8.463 -8.976 -12.582 4.214 -1.077 -0.125 CAW CQT 14 CQT NAF N1 N 0 1 N N N -8.509 -7.839 -11.608 5.434 -0.273 -0.276 NAF CQT 15 CQT NAI N2 N 0 1 Y N N -0.400 -12.809 -17.588 -7.742 -0.138 0.136 NAI CQT 16 CQT NAJ N3 N 0 1 Y N N -1.472 -13.551 -17.457 -7.276 -1.328 0.292 NAJ CQT 17 CQT NAK N4 N 0 1 Y N N -0.763 -11.537 -17.808 -6.762 0.688 -0.006 NAK CQT 18 CQT NAL N5 N 0 1 Y N N -2.498 -12.774 -17.537 -5.988 -1.283 0.243 NAL CQT 19 CQT NAO N6 N 0 1 Y N N -4.450 -8.291 -18.429 -1.717 1.537 -0.292 NAO CQT 20 CQT NAU N7 N 0 1 N N N -6.492 -9.693 -15.877 0.545 -0.129 -0.132 NAU CQT 21 CQT OAB O1 O 0 1 N N N -8.274 -8.696 -8.862 7.987 0.646 0.449 OAB CQT 22 CQT OAH O2 O 0 1 N N N -6.320 -7.556 -16.630 -0.835 -1.845 0.150 OAH CQT 23 CQT H1 H1 H 0 1 N N N -7.083 -9.714 -10.182 8.739 -0.889 -0.715 H1 CQT 24 CQT H2 H2 H 0 1 N N N -6.254 -8.503 -9.146 7.743 0.310 -1.576 H2 CQT 25 CQT H3 H3 H 0 1 N N N -10.356 -8.846 -8.843 6.715 2.117 -0.252 H3 CQT 26 CQT H4 H4 H 0 1 N N N -9.513 -9.940 -9.991 7.020 2.139 1.502 H4 CQT 27 CQT H5 H5 H 0 1 N N N -9.810 -6.897 -10.209 5.726 0.063 1.779 H5 CQT 28 CQT H6 H6 H 0 1 N N N -10.588 -8.137 -11.250 4.733 1.286 0.949 H6 CQT 29 CQT H7 H7 H 0 1 N N N -6.426 -7.791 -11.499 6.476 -1.784 -1.301 H7 CQT 30 CQT H8 H8 H 0 1 N N N -7.285 -6.688 -10.371 6.750 -1.740 0.457 H8 CQT 31 CQT H9 H9 H 0 1 N N N -8.324 -8.757 -15.535 1.672 -1.747 -0.846 H9 CQT 32 CQT H10 H10 H 0 1 N N N -8.169 -10.419 -14.873 1.731 -1.504 0.916 H10 CQT 33 CQT H11 H11 H 0 1 N N N -4.320 -10.912 -16.395 -3.284 -1.375 0.167 H11 CQT 34 CQT H12 H12 H 0 1 N N N -3.082 -7.799 -19.917 -2.561 3.416 -0.516 H12 CQT 35 CQT H13 H13 H 0 1 N N N -1.647 -9.717 -19.522 -4.869 2.586 -0.320 H13 CQT 36 CQT H14 H14 H 0 1 N N N -6.418 -9.413 -13.221 2.976 0.337 -1.177 H14 CQT 37 CQT H15 H15 H 0 1 N N N -7.026 -7.806 -13.743 3.034 0.580 0.586 H15 CQT 38 CQT H16 H16 H 0 1 N N N -9.413 -8.999 -13.136 4.228 -1.579 0.843 H16 CQT 39 CQT H17 H17 H 0 1 N N N -8.345 -9.913 -12.018 4.169 -1.821 -0.919 H17 CQT 40 CQT H19 H19 H 0 1 N N N 0.542 -13.140 -17.533 -8.682 0.101 0.132 H19 CQT 41 CQT H20 H20 H 0 1 N N N -6.085 -10.606 -15.893 0.658 0.825 -0.268 H20 CQT 42 # 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 CQT CAQ CAS DOUB Y N 1 CQT CAQ NAO SING Y N 2 CQT CAS CAR SING Y N 3 CQT NAO CAN DOUB Y N 4 CQT CAR CAM SING N N 5 CQT CAR CAP DOUB Y N 6 CQT NAK CAM DOUB Y N 7 CQT NAK NAI SING Y N 8 CQT CAM NAL SING Y N 9 CQT NAI NAJ SING Y N 10 CQT NAL NAJ DOUB Y N 11 CQT CAN CAP SING Y N 12 CQT CAN CAT SING N N 13 CQT CAT OAH DOUB N N 14 CQT CAT NAU SING N N 15 CQT NAU CAG SING N N 16 CQT CAG CAV SING N N 17 CQT CAV CAW SING N N 18 CQT CAW NAF SING N N 19 CQT NAF CAE SING N N 20 CQT NAF CAD SING N N 21 CQT CAE CAA SING N N 22 CQT CAD CAC SING N N 23 CQT CAA OAB SING N N 24 CQT CAC OAB SING N N 25 CQT CAA H1 SING N N 26 CQT CAA H2 SING N N 27 CQT CAC H3 SING N N 28 CQT CAC H4 SING N N 29 CQT CAD H5 SING N N 30 CQT CAD H6 SING N N 31 CQT CAE H7 SING N N 32 CQT CAE H8 SING N N 33 CQT CAG H9 SING N N 34 CQT CAG H10 SING N N 35 CQT CAP H11 SING N N 36 CQT CAQ H12 SING N N 37 CQT CAS H13 SING N N 38 CQT CAV H14 SING N N 39 CQT CAV H15 SING N N 40 CQT CAW H16 SING N N 41 CQT CAW H17 SING N N 42 CQT NAI H19 SING N N 43 CQT NAU H20 SING N N 44 # 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 CQT InChI InChI 1.03 "InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)" CQT InChIKey InChI 1.03 DTCDEBDILWHQER-UHFFFAOYSA-N CQT SMILES_CANONICAL CACTVS 3.385 "O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3" CQT SMILES CACTVS 3.385 "O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3" CQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3" CQT SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3" # 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 CQT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQT "Create component" 2017-12-03 RCSB CQT "Initial release" 2018-12-12 RCSB #