data_23P # _chem_comp.id 23P _chem_comp.name "3-(propanoylamino)-L-alanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-12 _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 160.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 23P _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 4I7C _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 23P N N N 0 1 N N N Y Y N -67.938 67.392 -14.102 -1.473 1.818 0.081 N 23P 1 23P CA CA C 0 1 N N S Y N N -67.388 68.671 -14.540 -1.528 0.458 -0.473 CA 23P 2 23P CB CB C 0 1 N N N N N N -66.367 69.160 -13.534 -0.315 -0.339 0.012 CB 23P 3 23P NG NG N 0 1 N N N N N N -65.659 70.299 -14.074 0.913 0.382 -0.332 NG 23P 4 23P CD CD C 0 1 N N N N N N -65.993 71.545 -13.755 2.113 -0.134 -0.001 CD 23P 5 23P CE CE C 0 1 N N N N N N -65.136 72.600 -14.390 3.376 0.608 -0.354 CE 23P 6 23P CZ CZ C 0 1 N N N N N N -64.011 72.843 -13.419 4.589 -0.190 0.130 CZ 23P 7 23P C C C 0 1 N N N Y N Y -66.774 68.570 -15.904 -2.792 -0.221 -0.012 C 23P 8 23P O O O 0 1 N N N Y N Y -65.997 67.663 -16.179 -3.380 0.191 0.960 O 23P 9 23P OE OE O 0 1 N N N N N N -66.893 71.853 -12.985 2.176 -1.196 0.581 OE 23P 10 23P OXT O1 O 0 1 N Y N Y N Y -67.129 69.512 -16.767 -3.265 -1.283 -0.682 O1 23P 11 23P H H1 H 0 1 N N N Y Y N -68.338 67.495 -13.191 -1.480 1.798 1.090 H1 23P 12 23P H2 H2 H 0 1 N Y N Y Y N -68.644 67.095 -14.745 -0.666 2.317 -0.264 H2 23P 13 23P HA H4 H 0 1 N N N Y N N -68.203 69.409 -14.584 -1.518 0.509 -1.561 H4 23P 14 23P H5 H5 H 0 1 N N N N N N -66.879 69.454 -12.606 -0.372 -0.465 1.093 H5 23P 15 23P H6 H6 H 0 1 N N N N N N -65.651 68.353 -13.318 -0.308 -1.317 -0.468 H6 23P 16 23P H7 H7 H 0 1 N N N N N N -64.898 70.145 -14.704 0.862 1.232 -0.797 H7 23P 17 23P H8 H8 H 0 1 N N N N N N -64.742 72.246 -15.354 3.433 0.734 -1.435 H8 23P 18 23P H9 H9 H 0 1 N N N N N N -65.715 73.522 -14.547 3.369 1.586 0.126 H9 23P 19 23P H10 H10 H 0 1 N N N N N N -63.337 73.613 -13.823 4.532 -0.316 1.212 H10 23P 20 23P H11 H11 H 0 1 N N N N N N -64.423 73.185 -12.458 4.595 -1.168 -0.350 H11 23P 21 23P H12 H12 H 0 1 N Y N N N N -63.451 71.909 -13.266 5.502 0.347 -0.125 H12 23P 22 23P HXT H13 H 0 1 N Y N Y N Y -66.692 69.362 -17.597 -4.079 -1.685 -0.350 H13 23P 23 # 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 23P O C DOUB N N 1 23P C CA SING N N 2 23P CA N SING N N 3 23P CA CB SING N N 4 23P CE CD SING N N 5 23P CE CZ SING N N 6 23P NG CD SING N N 7 23P NG CB SING N N 8 23P CD OE DOUB N N 9 23P C OXT SING N N 10 23P N H SING N N 11 23P N H2 SING N N 12 23P CA HA SING N N 13 23P CB H5 SING N N 14 23P CB H6 SING N N 15 23P NG H7 SING N N 16 23P CE H8 SING N N 17 23P CE H9 SING N N 18 23P CZ H10 SING N N 19 23P CZ H11 SING N N 20 23P CZ H12 SING N N 21 23P 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 23P SMILES ACDLabs 12.01 "O=C(NCC(N)C(=O)O)CC" 23P InChI InChI 1.03 "InChI=1S/C6H12N2O3/c1-2-5(9)8-3-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" 23P InChIKey InChI 1.03 NTSNWEHPHPMOGR-BYPYZUCNSA-N 23P SMILES_CANONICAL CACTVS 3.370 "CCC(=O)NC[C@H](N)C(O)=O" 23P SMILES CACTVS 3.370 "CCC(=O)NC[CH](N)C(O)=O" 23P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)NC[C@@H](C(=O)O)N" 23P SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=O)NCC(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 23P "SYSTEMATIC NAME" ACDLabs 12.01 "3-(propanoylamino)-L-alanine" 23P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(propanoylamino)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 23P "Create component" 2012-12-12 RCSB 23P "Initial release" 2013-08-14 RCSB 23P "Modify backbone" 2023-11-03 PDBE #