data_PYA # _chem_comp.id PYA _chem_comp.name "3-(1,10-PHENANTHROL-2-YL)-L-ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 267.283 _chem_comp.one_letter_code A _chem_comp.three_letter_code PYA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HCW _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 PYA C1 C1 C 0 1 Y N N N N N -0.870 0.878 -7.134 -1.028 0.279 -4.507 C1 PYA 1 PYA C2 C2 C 0 1 Y N N N N N -1.858 -0.061 -6.985 -2.353 0.157 -4.189 C2 PYA 2 PYA C3 C3 C 0 1 Y N N N N N -2.812 0.119 -6.009 -2.731 -0.081 -2.873 C3 PYA 3 PYA N4 N4 N 0 1 Y N N N N N -2.804 1.153 -5.220 -1.841 -0.194 -1.913 N4 PYA 4 PYA C4A C4A C 0 1 Y N N N N N -1.884 2.094 -5.304 -0.539 -0.085 -2.160 C4A PYA 5 PYA C4B C4B C 0 1 Y N N N N N -1.871 3.219 -4.447 0.452 -0.211 -1.086 C4B PYA 6 PYA N5 N5 N 0 1 Y N N N N N -2.777 3.401 -3.509 0.084 -0.444 0.170 N5 PYA 7 PYA C6 C6 C 0 1 Y N N N N N -2.810 4.453 -2.727 0.971 -0.551 1.133 C6 PYA 8 PYA C7 C7 C 0 1 Y N N N N N -1.826 5.424 -2.825 2.333 -0.437 0.883 C7 PYA 9 PYA C8 C8 C 0 1 Y N N N N N -0.831 5.284 -3.758 2.775 -0.202 -0.389 C8 PYA 10 PYA C8A C8A C 0 1 Y N N N N N -0.840 4.188 -4.598 1.820 -0.083 -1.413 C8A PYA 11 PYA C9 C9 C 0 1 Y N N N N N 0.135 4.033 -5.570 2.212 0.158 -2.749 C9 PYA 12 PYA C10 C10 C 0 1 Y N N N N N 0.120 2.945 -6.409 1.299 0.274 -3.736 C10 PYA 13 PYA C1A C1A C 0 1 Y N N N N N -0.863 1.977 -6.293 -0.083 0.157 -3.474 C1A PYA 14 PYA CB CB C 0 1 N N N N N N -3.885 4.531 -1.607 0.500 -0.809 2.541 CB PYA 15 PYA CA CA C 0 1 N N S Y N N -5.403 4.548 -2.038 -0.409 0.335 2.993 CA PYA 16 PYA N N N 0 1 N N N Y Y N -6.081 5.868 -1.892 0.337 1.599 2.951 N PYA 17 PYA C C C 0 1 N N N Y N Y -6.280 3.471 -1.358 -0.880 0.076 4.401 C PYA 18 PYA O O O 0 1 N N N Y N Y -6.100 3.134 -0.182 -0.236 0.486 5.338 O PYA 19 PYA OXT OXT O 0 1 N Y N Y N Y -7.211 2.922 -2.172 -2.014 -0.609 4.614 OXT PYA 20 PYA H1 H1 H 0 1 N N N N N N -0.098 0.752 -7.912 -0.717 0.465 -5.524 H1 PYA 21 PYA HC2 H2 H 0 1 N N N N N N -1.884 -0.947 -7.640 -3.105 0.246 -4.960 HC2 PYA 22 PYA H3 H3 H 0 1 N N N N N N -3.628 -0.605 -5.850 -3.780 -0.176 -2.634 H3 PYA 23 PYA H7 H7 H 0 1 N N N N N N -1.834 6.305 -2.162 3.042 -0.532 1.693 H7 PYA 24 PYA H8 H8 H 0 1 N N N N N N -0.034 6.042 -3.831 3.830 -0.110 -0.602 H8 PYA 25 PYA H9 H9 H 0 1 N N N N N N 0.933 4.785 -5.677 3.262 0.254 -2.984 H9 PYA 26 PYA H10 H10 H 0 1 N N N N N N 0.902 2.848 -7.180 1.633 0.459 -4.746 H10 PYA 27 PYA HB3 1HB H 0 1 N N N N N N -3.719 3.699 -0.883 1.361 -0.873 3.207 HB3 PYA 28 PYA HB2 2HB H 0 1 N N N N N N -3.678 5.417 -0.962 -0.053 -1.747 2.573 HB2 PYA 29 PYA HA HA H 0 1 N N N Y N N -5.322 4.309 -3.124 -1.270 0.399 2.328 HA PYA 30 PYA H 1HN H 0 1 N N N Y Y N -7.062 5.879 -2.170 1.121 1.494 3.578 H PYA 31 PYA H2 2HN H 0 1 N Y N Y Y N -5.563 6.588 -2.395 0.719 1.679 2.021 H2 PYA 32 PYA HXT HXT H 0 1 N Y N Y N Y -7.749 2.260 -1.754 -2.316 -0.775 5.518 HXT PYA 33 # 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 PYA C1 C2 DOUB Y N 1 PYA C1 C1A SING Y N 2 PYA C1 H1 SING N N 3 PYA C2 C3 SING Y N 4 PYA C2 HC2 SING N N 5 PYA C3 N4 DOUB Y N 6 PYA C3 H3 SING N N 7 PYA N4 C4A SING Y N 8 PYA C4A C4B SING Y N 9 PYA C4A C1A DOUB Y N 10 PYA C4B N5 DOUB Y N 11 PYA C4B C8A SING Y N 12 PYA N5 C6 SING Y N 13 PYA C6 C7 DOUB Y N 14 PYA C6 CB SING N N 15 PYA C7 C8 SING Y N 16 PYA C7 H7 SING N N 17 PYA C8 C8A DOUB Y N 18 PYA C8 H8 SING N N 19 PYA C8A C9 SING Y N 20 PYA C9 C10 DOUB Y N 21 PYA C9 H9 SING N N 22 PYA C10 C1A SING Y N 23 PYA C10 H10 SING N N 24 PYA CB CA SING N N 25 PYA CB HB3 SING N N 26 PYA CB HB2 SING N N 27 PYA CA N SING N N 28 PYA CA C SING N N 29 PYA CA HA SING N N 30 PYA N H SING N N 31 PYA N H2 SING N N 32 PYA C O DOUB N N 33 PYA C OXT SING N N 34 PYA OXT HXT SING N N 35 # 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 PYA SMILES ACDLabs 10.04 "O=C(O)C(N)Cc3nc2c(ccc1cccnc12)cc3" PYA SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc2ccc3cccnc3c2n1)C(O)=O" PYA SMILES CACTVS 3.341 "N[CH](Cc1ccc2ccc3cccnc3c2n1)C(O)=O" PYA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3ccc(nc3c2nc1)C[C@@H](C(=O)O)N" PYA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3ccc(nc3c2nc1)CC(C(=O)O)N" PYA InChI InChI 1.03 "InChI=1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1" PYA InChIKey InChI 1.03 LODBCIBKOKOGNL-LBPRGKRZSA-N # 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 PYA "SYSTEMATIC NAME" ACDLabs 10.04 "3-(1,10-phenanthrolin-2-yl)-L-alanine" PYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1,10-phenanthrolin-2-yl)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 PYA "Create component" 1999-07-08 RCSB PYA "Modify descriptor" 2011-06-04 RCSB PYA "Modify backbone" 2023-11-03 PDBE #