data_N9P # _chem_comp.id N9P _chem_comp.name 3-pyridin-4-yl-L-alanine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-09 _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 166.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9P _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 6OVV _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 N9P N N N 0 1 N N N Y Y N 12.511 -7.382 -8.292 -1.095 1.454 -0.810 N N9P 1 N9P CA CA C 0 1 N N S Y N N 11.492 -7.172 -7.223 -1.309 0.057 -0.409 CA N9P 2 N9P C C C 0 1 N N N Y N Y 11.984 -8.070 -5.991 -2.760 -0.148 -0.056 C N9P 3 N9P O O O 0 1 N N N Y N Y 11.954 -7.560 -4.816 -3.453 0.802 0.222 O N9P 4 N9P CB CB C 0 1 N N N N N N 10.078 -7.557 -7.655 -0.438 -0.264 0.808 CB N9P 5 N9P CG CG C 0 1 Y N N N N N 9.724 -6.902 -8.978 1.016 -0.178 0.421 CG N9P 6 N9P CD1 CD1 C 0 1 Y N N N N N 8.914 -7.548 -9.903 1.712 1.015 0.535 CD1 N9P 7 N9P CD2 CD2 C 0 1 Y N N N N N 10.229 -5.638 -9.291 1.691 -1.293 -0.052 CD2 N9P 8 N9P CE1 CE1 C 0 1 Y N N N N N 8.604 -6.923 -11.142 3.045 1.056 0.171 CE1 N9P 9 N9P CE2 CE2 C 0 1 Y N N N N N 9.913 -5.039 -10.525 3.025 -1.177 -0.397 CE2 N9P 10 N9P NZ NZ N 0 1 Y N N N N N 9.100 -5.687 -11.430 3.653 -0.023 -0.280 NZ N9P 11 N9P OXT O1 O 0 1 N Y N Y N Y 12.384 -9.310 -6.252 -3.281 -1.385 -0.051 O1 N9P 12 N9P H H1 H 0 1 N N N Y Y N 13.412 -7.114 -7.952 -1.610 1.672 -1.650 H1 N9P 13 N9P H2 H2 H 0 1 N Y N Y Y N 12.527 -8.347 -8.552 -1.338 2.086 -0.062 H2 N9P 14 N9P HA H4 H 0 1 N N N Y N N 11.499 -6.119 -6.906 -1.039 -0.603 -1.233 H4 N9P 15 N9P H5 H5 H 0 1 N N N N N N 9.363 -7.228 -6.886 -0.645 0.453 1.602 H5 N9P 16 N9P H6 H6 H 0 1 N N N N N N 10.019 -8.650 -7.766 -0.662 -1.271 1.160 H6 N9P 17 N9P H7 H7 H 0 1 N N N N N N 8.518 -8.528 -9.681 1.219 1.903 0.904 H7 N9P 18 N9P H8 H8 H 0 1 N N N N N N 10.862 -5.120 -8.586 1.182 -2.240 -0.149 H8 N9P 19 N9P H9 H9 H 0 1 N N N N N N 7.973 -7.430 -11.857 3.594 1.982 0.257 H9 N9P 20 N9P H10 H10 H 0 1 N N N N N N 10.311 -4.064 -10.765 3.558 -2.040 -0.765 H10 N9P 21 N9P HXT H11 H 0 1 N Y N Y N Y 12.636 -9.739 -5.443 -4.216 -1.466 0.182 H11 N9P 22 # 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 N9P NZ CE1 DOUB Y N 1 N9P NZ CE2 SING Y N 2 N9P CE1 CD1 SING Y N 3 N9P CE2 CD2 DOUB Y N 4 N9P CD1 CG DOUB Y N 5 N9P CD2 CG SING Y N 6 N9P CG CB SING N N 7 N9P N CA SING N N 8 N9P CB CA SING N N 9 N9P CA C SING N N 10 N9P C O DOUB N N 11 N9P C OXT SING N N 12 N9P N H SING N N 13 N9P N H2 SING N N 14 N9P CA HA SING N N 15 N9P CB H5 SING N N 16 N9P CB H6 SING N N 17 N9P CD1 H7 SING N N 18 N9P CD2 H8 SING N N 19 N9P CE1 H9 SING N N 20 N9P CE2 H10 SING N N 21 N9P OXT HXT SING N N 22 # 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 N9P SMILES ACDLabs 12.01 "NC(C(=O)O)Cc1ccncc1" N9P InChI InChI 1.03 "InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1" N9P InChIKey InChI 1.03 FQFVANSXYKWQOT-ZETCQYMHSA-N N9P SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccncc1)C(O)=O" N9P SMILES CACTVS 3.385 "N[CH](Cc1ccncc1)C(O)=O" N9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1C[C@@H](C(=O)O)N" N9P SMILES "OpenEye OEToolkits" 2.0.7 "c1cnccc1CC(C(=O)O)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 N9P "SYSTEMATIC NAME" ACDLabs 12.01 3-pyridin-4-yl-L-alanine N9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-3-pyridin-4-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 N9P "Create component" 2019-05-09 RCSB N9P "Initial release" 2020-04-29 RCSB N9P "Modify backbone" 2023-11-03 PDBE #