data_A1H # _chem_comp.id A1H _chem_comp.name "2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-09 _chem_comp.pdbx_modified_date 2017-10-13 _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 314.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1H _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 5OP8 _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 A1H O01 O1 O 0 1 N N N -18.955 22.633 -6.091 2.417 1.637 0.202 O01 A1H 1 A1H C02 C1 C 0 1 N N N -18.368 22.066 -6.937 2.202 0.453 0.015 C02 A1H 2 A1H C03 C2 C 0 1 N N N -18.082 22.573 -8.262 3.180 -0.570 -0.086 C03 A1H 3 A1H N04 N1 N 0 1 Y N N -18.456 23.884 -8.813 4.573 -0.396 0.009 N04 A1H 4 A1H C05 C3 C 0 1 Y N N -19.157 24.101 -9.958 5.509 -1.377 -0.093 C05 A1H 5 A1H C06 C4 C 0 1 Y N N -19.284 25.474 -10.117 6.709 -0.767 0.052 C06 A1H 6 A1H N07 N2 N 0 1 Y N N -18.693 26.044 -9.133 6.455 0.534 0.232 N07 A1H 7 A1H N08 N3 N 0 1 Y N N -18.157 25.026 -8.292 5.183 0.721 0.201 N08 A1H 8 A1H C09 C5 C 0 1 N N N -17.336 21.555 -8.981 2.536 -1.743 -0.288 C09 A1H 9 A1H N10 N4 N 0 1 N N N -17.172 20.450 -8.108 1.191 -1.497 -0.319 N10 A1H 10 A1H N11 N5 N 0 1 N N N -17.809 20.755 -6.840 0.992 -0.124 -0.129 N11 A1H 11 A1H C12 C6 C 0 1 Y N N -17.837 19.889 -5.736 -0.235 0.528 -0.090 C12 A1H 12 A1H N13 N6 N 0 1 Y N N -17.094 18.704 -5.751 -0.295 1.845 0.098 N13 A1H 13 A1H C14 C7 C 0 1 Y N N -17.118 17.889 -4.716 -1.454 2.470 0.137 C14 A1H 14 A1H N15 N7 N 0 1 Y N N -17.836 18.163 -3.621 -2.596 1.830 -0.007 N15 A1H 15 A1H C16 C8 C 0 1 Y N N -18.602 19.322 -3.512 -2.622 0.513 -0.199 C16 A1H 16 A1H N17 N8 N 0 1 N N N -19.359 19.598 -2.335 -3.828 -0.153 -0.350 N17 A1H 17 A1H C18 C9 C 0 1 N N N -20.457 18.777 -2.030 -4.960 0.782 -0.266 C18 A1H 18 A1H C19 C10 C 0 1 N N N -20.834 18.861 -0.538 -6.265 0.016 -0.496 C19 A1H 19 A1H O20 O2 O 0 1 N N N -20.958 20.205 -0.044 -6.366 -1.043 0.459 O20 A1H 20 A1H C21 C11 C 0 1 N N N -19.989 21.123 -0.497 -5.280 -1.973 0.404 C21 A1H 21 A1H C22 C12 C 0 1 N N N -19.579 20.938 -1.988 -3.965 -1.227 0.644 C22 A1H 22 A1H C23 C13 C 0 1 Y N N -18.615 20.227 -4.588 -1.418 -0.185 -0.252 C23 A1H 23 A1H H051 H1 H 0 0 N N N -19.544 23.343 -10.623 5.331 -2.430 -0.256 H051 A1H 24 A1H H061 H2 H 0 0 N N N -19.792 25.974 -10.928 7.681 -1.238 0.027 H061 A1H 25 A1H H091 H3 H 0 0 N N N -16.973 21.627 -9.995 3.005 -2.709 -0.406 H091 A1H 26 A1H H101 H4 H 0 0 N N N -17.596 19.638 -8.510 0.495 -2.160 -0.450 H101 A1H 27 A1H H141 H5 H 0 0 N N N -16.543 16.976 -4.753 -1.468 3.539 0.292 H141 A1H 28 A1H H182 H6 H 0 0 N N N -21.319 19.096 -2.634 -4.978 1.243 0.722 H182 A1H 29 A1H H181 H7 H 0 0 N N N -20.202 17.735 -2.275 -4.852 1.554 -1.027 H181 A1H 30 A1H H191 H8 H 0 0 N N N -21.797 18.349 -0.395 -7.111 0.694 -0.378 H191 A1H 31 A1H H192 H9 H 0 0 N N N -20.055 18.348 0.046 -6.270 -0.400 -1.504 H192 A1H 32 A1H H212 H10 H 0 0 N N N -19.089 21.009 0.125 -5.413 -2.734 1.173 H212 A1H 33 A1H H211 H11 H 0 0 N N N -20.393 22.139 -0.374 -5.257 -2.448 -0.577 H211 A1H 34 A1H H221 H12 H 0 0 N N N -18.653 21.503 -2.169 -3.130 -1.922 0.546 H221 A1H 35 A1H H222 H13 H 0 0 N N N -20.383 21.337 -2.624 -3.967 -0.798 1.646 H222 A1H 36 A1H H231 H14 H 0 0 N N N -19.190 21.140 -4.548 -1.404 -1.253 -0.412 H231 A1H 37 # 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 A1H C06 C05 DOUB Y N 1 A1H C06 N07 SING Y N 2 A1H C05 N04 SING Y N 3 A1H N07 N08 DOUB Y N 4 A1H C09 C03 DOUB N N 5 A1H C09 N10 SING N N 6 A1H N04 N08 SING Y N 7 A1H N04 C03 SING N N 8 A1H C03 C02 SING N N 9 A1H N10 N11 SING N N 10 A1H C02 N11 SING N N 11 A1H C02 O01 DOUB N N 12 A1H N11 C12 SING N N 13 A1H N13 C12 SING Y N 14 A1H N13 C14 DOUB Y N 15 A1H C12 C23 DOUB Y N 16 A1H C14 N15 SING Y N 17 A1H C23 C16 SING Y N 18 A1H N15 C16 DOUB Y N 19 A1H C16 N17 SING N N 20 A1H N17 C18 SING N N 21 A1H N17 C22 SING N N 22 A1H C18 C19 SING N N 23 A1H C22 C21 SING N N 24 A1H C19 O20 SING N N 25 A1H C21 O20 SING N N 26 A1H C05 H051 SING N N 27 A1H C06 H061 SING N N 28 A1H C09 H091 SING N N 29 A1H N10 H101 SING N N 30 A1H C14 H141 SING N N 31 A1H C18 H182 SING N N 32 A1H C18 H181 SING N N 33 A1H C19 H191 SING N N 34 A1H C19 H192 SING N N 35 A1H C21 H212 SING N N 36 A1H C21 H211 SING N N 37 A1H C22 H221 SING N N 38 A1H C22 H222 SING N N 39 A1H C23 H231 SING N N 40 # 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 A1H InChI InChI 1.03 "InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2" A1H InChIKey InChI 1.03 IJMBOKOTALXLKS-UHFFFAOYSA-N A1H SMILES_CANONICAL CACTVS 3.385 "O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4" A1H SMILES CACTVS 3.385 "O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4" A1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4" A1H SMILES "OpenEye OEToolkits" 2.0.6 "c1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4" # 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 A1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1H "Create component" 2017-08-09 EBI A1H "Initial release" 2017-10-18 RCSB #