data_A1DBT # _chem_comp.id A1DBT _chem_comp.name "(3R)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-03-30 _chem_comp.pdbx_modified_date 2026-09-11 _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 310.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1DBT _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 14AD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _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 A1DBT N2 N1 N 0 1 Y N N N N N -44.870 -29.190 5.356 -2.204 -1.542 -0.728 N2 A1DBT 1 A1DBT C3 C1 C 0 1 N N R N N N -44.695 -29.612 1.274 1.530 0.398 0.166 C3 A1DBT 2 A1DBT C6 C2 C 0 1 Y N N N N N -44.833 -29.150 6.682 -3.342 -2.131 -1.034 C6 A1DBT 3 A1DBT C9 C3 C 0 1 Y N N N N N -48.681 -28.896 5.261 -3.820 1.467 0.882 C9 A1DBT 4 A1DBT C12 C4 C 0 1 Y N N N N N -45.596 -27.625 -0.002 3.622 -0.435 1.258 C12 A1DBT 5 A1DBT C14 C5 C 0 1 Y N N N N N -44.202 -25.701 -0.546 4.682 -2.459 0.544 C14 A1DBT 6 A1DBT C1 C6 C 0 1 N N N N N N -43.702 -31.751 2.205 3.054 2.162 -0.680 C1 A1DBT 7 A1DBT C10 C7 C 0 1 Y N N N N N -49.266 -28.800 6.500 -5.166 1.475 0.896 C10 A1DBT 8 A1DBT C11 C8 C 0 1 Y N N N N N -44.496 -28.253 0.623 2.640 -0.612 0.302 C11 A1DBT 9 A1DBT C13 C9 C 0 1 Y N N N N N -45.450 -26.351 -0.586 4.644 -1.359 1.379 C13 A1DBT 10 A1DBT C15 C10 C 0 1 Y N N N N N -43.108 -26.315 0.092 3.694 -2.642 -0.405 C15 A1DBT 11 A1DBT C16 C11 C 0 1 Y N N N N N -43.260 -27.585 0.679 2.676 -1.715 -0.530 C16 A1DBT 12 A1DBT C2 C12 C 0 1 N N N N N N -43.572 -30.663 1.130 1.835 1.337 -1.003 C2 A1DBT 13 A1DBT C4 C13 C 0 1 N N N N N N -46.105 -29.213 3.243 -0.903 0.293 0.239 C4 A1DBT 14 A1DBT C5 C14 C 0 1 Y N N N N N -46.072 -29.118 4.726 -2.185 -0.366 -0.103 C5 A1DBT 15 A1DBT C7 C15 C 0 1 Y N N N N N -47.055 -28.955 6.881 -4.607 -0.441 -0.127 C7 A1DBT 16 A1DBT C8 C16 C 0 1 Y N N N N N -47.261 -28.995 5.484 -3.412 0.232 0.223 C8 A1DBT 17 A1DBT N1 N2 N 0 1 N N N N N N -44.911 -29.432 2.693 0.265 -0.297 -0.083 N1 A1DBT 18 A1DBT N3 N3 N 0 1 Y N N N N N -45.865 -29.021 7.510 -4.517 -1.608 -0.749 N3 A1DBT 19 A1DBT N4 N4 N 0 1 Y N N N N N -48.284 -28.836 7.473 -5.647 0.343 0.296 N4 A1DBT 20 A1DBT O1 O1 O 0 1 N N N N N N -44.514 -32.680 1.995 3.546 2.107 0.422 O1 A1DBT 21 A1DBT O2 O2 O 0 1 N N N N N N -47.161 -29.113 2.613 -0.905 1.366 0.810 O2 A1DBT 22 A1DBT O3 O3 O 0 1 N N N N N N -42.987 -31.641 3.225 3.593 2.957 -1.617 O3 A1DBT 23 A1DBT H3 H1 H 0 1 N N N N N N -45.605 -30.052 0.841 1.451 0.977 1.086 H3 A1DBT 24 A1DBT H5 H2 H 0 1 N N N N N N -43.858 -29.231 7.138 -3.309 -3.084 -1.541 H5 A1DBT 25 A1DBT H6 H3 H 0 1 N N N N N N -49.186 -28.897 4.307 -3.168 2.228 1.283 H6 A1DBT 26 A1DBT H9 H4 H 0 1 N N N N N N -46.554 -28.124 -0.032 3.595 0.428 1.908 H9 A1DBT 27 A1DBT H11 H5 H 0 1 N N N N N N -44.084 -24.731 -1.005 5.478 -3.183 0.641 H11 A1DBT 28 A1DBT H7 H6 H 0 1 N N N N N N -50.326 -28.710 6.685 -5.776 2.260 1.317 H7 A1DBT 29 A1DBT H10 H7 H 0 1 N N N N N N -46.294 -25.874 -1.063 5.411 -1.220 2.126 H10 A1DBT 30 A1DBT H12 H8 H 0 1 N N N N N N -42.153 -25.812 0.131 3.717 -3.509 -1.049 H12 A1DBT 31 A1DBT H13 H9 H 0 1 N N N N N N -42.421 -28.050 1.176 1.908 -1.854 -1.276 H13 A1DBT 32 A1DBT H1 H10 H 0 1 N N N N N N -43.639 -31.129 0.136 2.021 0.749 -1.902 H1 A1DBT 33 A1DBT H2 H11 H 0 1 N N N N N N -42.597 -30.166 1.237 0.983 1.997 -1.170 H2 A1DBT 34 A1DBT H4 H12 H 0 1 N N N N N N -44.116 -29.474 3.298 0.268 -1.182 -0.479 H4 A1DBT 35 A1DBT H8 H13 H 0 1 N N N N N N -48.447 -28.783 8.458 -6.586 0.127 0.188 H8 A1DBT 36 A1DBT H14 H14 H 0 1 N N N N N N -43.157 -32.369 3.811 4.375 3.467 -1.363 H14 A1DBT 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 A1DBT C13 C14 DOUB Y N 1 A1DBT C13 C12 SING Y N 2 A1DBT C14 C15 SING Y N 3 A1DBT C12 C11 DOUB Y N 4 A1DBT C15 C16 DOUB Y N 5 A1DBT C11 C16 SING Y N 6 A1DBT C11 C3 SING N N 7 A1DBT C2 C3 SING N N 8 A1DBT C2 C1 SING N N 9 A1DBT C3 N1 SING N N 10 A1DBT O1 C1 DOUB N N 11 A1DBT C1 O3 SING N N 12 A1DBT O2 C4 DOUB N N 13 A1DBT N1 C4 SING N N 14 A1DBT C4 C5 SING N N 15 A1DBT C5 N2 DOUB Y N 16 A1DBT C5 C8 SING Y N 17 A1DBT C9 C8 SING Y N 18 A1DBT C9 C10 DOUB Y N 19 A1DBT N2 C6 SING Y N 20 A1DBT C8 C7 DOUB Y N 21 A1DBT C10 N4 SING Y N 22 A1DBT C6 N3 DOUB Y N 23 A1DBT C7 N4 SING Y N 24 A1DBT C7 N3 SING Y N 25 A1DBT C3 H3 SING N N 26 A1DBT C6 H5 SING N N 27 A1DBT C9 H6 SING N N 28 A1DBT C12 H9 SING N N 29 A1DBT C14 H11 SING N N 30 A1DBT C10 H7 SING N N 31 A1DBT C13 H10 SING N N 32 A1DBT C15 H12 SING N N 33 A1DBT C16 H13 SING N N 34 A1DBT C2 H1 SING N N 35 A1DBT C2 H2 SING N N 36 A1DBT N1 H4 SING N N 37 A1DBT N4 H8 SING N N 38 A1DBT O3 H14 SING N N 39 # 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 A1DBT SMILES ACDLabs 14.52 "O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1" A1DBT InChI InChI 1.06 "InChI=1S/C16H14N4O3/c21-13(22)8-12(10-4-2-1-3-5-10)20-16(23)14-11-6-7-17-15(11)19-9-18-14/h1-7,9,12H,8H2,(H,20,23)(H,21,22)(H,17,18,19)/t12-/m1/s1" A1DBT InChIKey InChI 1.06 DSQVRPGBZMQFOG-GFCCVEGCSA-N A1DBT SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3" A1DBT SMILES CACTVS 3.385 "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3" A1DBT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2" A1DBT SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2" # 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 A1DBT "SYSTEMATIC NAME" ACDLabs 14.52 "(3R)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid" A1DBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-phenyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1DBT "Create component" 2026-03-30 RCSB A1DBT "Initial release" 2026-09-16 RCSB #