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 
# 
