data_A1EAD
# 
_chem_comp.id                                    A1EAD 
_chem_comp.name                                  SCH-900271 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-06 
_chem_comp.pdbx_modified_date                    2025-11-13 
_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                        276.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAD 
_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        9IZA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EAD O01 O1  O 0 1 N N N N N N 144.032 129.549 101.510 2.283  -3.755 0.402  O01 A1EAD 1  
A1EAD C02 C1  C 0 1 N N N N N N 143.010 129.051 101.248 1.971  -2.599 0.173  C02 A1EAD 2  
A1EAD C03 C2  C 0 1 N N N N N N 142.754 128.593 99.978  0.714  -2.320 -0.390 C03 A1EAD 3  
A1EAD C04 C3  C 0 1 N N N N N N 142.120 127.383 99.902  0.364  -1.027 -0.646 C04 A1EAD 4  
A1EAD C05 C4  C 0 1 N N N N N N 142.894 126.414 99.034  -0.977 -0.698 -1.248 C05 A1EAD 5  
A1EAD C06 C5  C 0 1 N N N N N N 144.281 126.419 99.670  -1.967 -0.356 -0.133 C06 A1EAD 6  
A1EAD C07 C6  C 0 1 N N N N N N 144.850 125.023 99.524  -3.329 -0.022 -0.745 C07 A1EAD 7  
A1EAD C08 C7  C 0 1 N N N N N N 145.974 124.584 100.447 -4.319 0.320  0.370  C08 A1EAD 8  
A1EAD C09 C8  C 0 1 N N N N N N 145.638 124.217 101.874 -3.726 1.044  1.580  C09 A1EAD 9  
A1EAD C10 C9  C 0 1 N N N N N N 146.965 123.667 99.742  -5.748 0.683  -0.041 C10 A1EAD 10 
A1EAD C11 C10 C 0 1 N N N N N N 147.384 125.062 100.177 -5.462 -0.665 0.626  C11 A1EAD 11 
A1EAD C12 C11 C 0 1 N N N N N N 141.231 127.024 100.957 1.284  -0.005 -0.334 C12 A1EAD 12 
A1EAD C13 C12 C 0 1 N N N N N N 141.223 127.817 102.031 2.522  -0.329 0.225  C13 A1EAD 13 
A1EAD O14 O2  O 0 1 N N N N N N 142.056 128.905 102.156 2.833  -1.609 0.468  O14 A1EAD 14 
A1EAD N15 N1  N 0 1 N N N N N N 140.384 127.551 103.053 3.397  0.679  0.518  N15 A1EAD 15 
A1EAD C16 C13 C 0 1 N N N N N N 139.570 126.525 103.015 3.081  1.962  0.277  C16 A1EAD 16 
A1EAD O17 O3  O 0 1 N N N N N N 138.873 126.341 103.933 3.892  2.824  0.555  O17 A1EAD 17 
A1EAD N18 N2  N 0 1 N N N N N N 139.544 125.721 101.961 1.906  2.332  -0.259 N18 A1EAD 18 
A1EAD C19 C14 C 0 1 N N N N N N 140.337 125.944 100.942 0.975  1.408  -0.583 C19 A1EAD 19 
A1EAD O20 O4  O 0 1 N N N N N N 140.284 125.218 100.029 -0.091 1.739  -1.068 O20 A1EAD 20 
A1EAD H1  H1  H 0 1 N N N N N N 143.035 129.152 99.097  0.030  -3.124 -0.619 H1  A1EAD 21 
A1EAD H4  H4  H 0 1 N N N N N N 142.935 126.763 97.992  -0.875 0.157  -1.918 H4  A1EAD 22 
A1EAD H5  H5  H 0 1 N N N N N N 142.447 125.409 99.067  -1.344 -1.557 -1.810 H5  A1EAD 23 
A1EAD H6  H6  H 0 1 N N N N N N 144.928 127.145 99.156  -2.070 -1.210 0.536  H6  A1EAD 24 
A1EAD H7  H7  H 0 1 N N N N N N 144.206 126.685 100.735 -1.600 0.503  0.428  H7  A1EAD 25 
A1EAD H8  H8  H 0 1 N N N N N N 144.018 124.319 99.672  -3.227 0.833  -1.415 H8  A1EAD 26 
A1EAD H9  H9  H 0 1 N N N N N N 145.226 124.935 98.494  -3.696 -0.881 -1.307 H9  A1EAD 27 
A1EAD H10 H10 H 0 1 N N N N N N 146.556 123.924 102.404 -3.705 2.117  1.387  H10 A1EAD 28 
A1EAD H11 H11 H 0 1 N N N N N N 145.185 125.083 102.378 -4.339 0.845  2.459  H11 A1EAD 29 
A1EAD H12 H12 H 0 1 N N N N N N 144.928 123.377 101.879 -2.712 0.687  1.756  H12 A1EAD 30 
A1EAD H13 H13 H 0 1 N N N N N N 146.839 123.437 98.674  -6.265 1.438  0.552  H13 A1EAD 31 
A1EAD H14 H14 H 0 1 N N N N N N 147.365 122.784 100.262 -5.982 0.679  -1.105 H14 A1EAD 32 
A1EAD H15 H15 H 0 1 N N N N N N 148.090 125.188 101.011 -5.509 -1.556 -0.000 H15 A1EAD 33 
A1EAD H16 H16 H 0 1 N N N N N N 147.565 125.842 99.422  -5.792 -0.796 1.656  H16 A1EAD 34 
A1EAD H18 H18 H 0 1 N N N N N N 138.917 124.942 101.944 1.724  3.272  -0.414 H18 A1EAD 35 
A1EAD H2  H2  H 0 1 N N N N N N 140.383 128.148 103.855 4.259  0.465  0.906  H2  A1EAD 36 
# 
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 
A1EAD C05 C06 SING N N 1  
A1EAD C05 C04 SING N N 2  
A1EAD C07 C06 SING N N 3  
A1EAD C07 C08 SING N N 4  
A1EAD C10 C11 SING N N 5  
A1EAD C10 C08 SING N N 6  
A1EAD C04 C03 DOUB N N 7  
A1EAD C04 C12 SING N N 8  
A1EAD C03 C02 SING N N 9  
A1EAD O20 C19 DOUB N N 10 
A1EAD C11 C08 SING N N 11 
A1EAD C08 C09 SING N N 12 
A1EAD C19 C12 SING N N 13 
A1EAD C19 N18 SING N N 14 
A1EAD C12 C13 DOUB N N 15 
A1EAD C02 O01 DOUB N N 16 
A1EAD C02 O14 SING N N 17 
A1EAD N18 C16 SING N N 18 
A1EAD C13 O14 SING N N 19 
A1EAD C13 N15 SING N N 20 
A1EAD C16 N15 SING N N 21 
A1EAD C16 O17 DOUB N N 22 
A1EAD C03 H1  SING N N 23 
A1EAD C05 H4  SING N N 24 
A1EAD C05 H5  SING N N 25 
A1EAD C06 H6  SING N N 26 
A1EAD C06 H7  SING N N 27 
A1EAD C07 H8  SING N N 28 
A1EAD C07 H9  SING N N 29 
A1EAD C09 H10 SING N N 30 
A1EAD C09 H11 SING N N 31 
A1EAD C09 H12 SING N N 32 
A1EAD C10 H13 SING N N 33 
A1EAD C10 H14 SING N N 34 
A1EAD C11 H15 SING N N 35 
A1EAD C11 H16 SING N N 36 
A1EAD N18 H18 SING N N 37 
A1EAD N15 H2  SING N N 38 
# 
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 
A1EAD InChI            InChI                1.06  "InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)" 
A1EAD InChIKey         InChI                1.06  ARJKMWXLIHZLQZ-UHFFFAOYSA-N                                                                                      
A1EAD SMILES_CANONICAL CACTVS               3.385 "CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1"                                                                        
A1EAD SMILES           CACTVS               3.385 "CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1"                                                                        
A1EAD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3"                                                                        
A1EAD SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EAD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EAD "Create component" 2024-08-06 PDBC 
A1EAD "Initial release"  2025-04-02 RCSB 
A1EAD "Modify name"      2025-11-13 PDBC 
# 
