data_1MH # _chem_comp.id 1MH _chem_comp.name 3-pyridin-3-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 ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-28 _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 1MH _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 4JJ7 _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 1MH N N N 0 1 N N N Y Y N 60.299 80.832 155.904 -1.091 1.458 -0.812 N 1MH 1 1MH CA CA C 0 1 N N S Y N N 60.674 79.427 155.644 -1.299 0.061 -0.408 CA 1MH 2 1MH C C C 0 1 N N N Y N Y 59.486 78.488 155.525 -2.749 -0.150 -0.056 C 1MH 3 1MH O O O 0 1 N N N Y N Y 59.460 77.627 154.658 -3.448 0.797 0.219 O 1MH 4 1MH CB CB C 0 1 N N N N N N 61.588 78.967 156.812 -0.428 -0.252 0.810 CB 1MH 5 1MH C6 C6 C 0 1 Y N N N N N 61.919 77.505 156.673 1.026 -0.160 0.424 C6 1MH 6 1MH C7 C7 C 0 1 Y N N N N N 62.972 77.087 155.849 1.695 -1.272 -0.054 C7 1MH 7 1MH N8 N8 N 0 1 Y N N N N N 63.280 75.808 155.665 2.967 -1.199 -0.393 N8 1MH 8 1MH C9 C9 C 0 1 Y N N N N N 62.567 74.864 156.307 3.649 -0.074 -0.292 C9 1MH 9 1MH C10 C10 C 0 1 Y N N N N N 61.520 75.178 157.171 3.047 1.077 0.177 C10 1MH 10 1MH C11 C11 C 0 1 Y N N N N N 61.190 76.520 157.346 1.709 1.041 0.540 C11 1MH 11 1MH OXT O1 O 0 1 N Y N Y N Y 58.484 78.620 156.403 -3.264 -1.389 -0.048 O1 1MH 12 1MH H H1 H 0 1 N N N Y Y N 61.125 81.391 155.970 -1.607 1.672 -1.653 H1 1MH 13 1MH H2 H2 H 0 1 N Y N Y Y N 59.728 81.169 155.155 -1.339 2.091 -0.066 H2 1MH 14 1MH HA H4 H 0 1 N N N Y N N 61.256 79.376 154.712 -1.025 -0.599 -1.230 H4 1MH 15 1MH H5 H5 H 0 1 N N N N N N 62.519 79.553 156.796 -0.639 0.466 1.603 H5 1MH 16 1MH H6 H6 H 0 1 N N N N N N 61.067 79.132 157.767 -0.647 -1.260 1.164 H6 1MH 17 1MH H7 H7 H 0 1 N N N N N N 63.559 77.838 155.341 1.170 -2.210 -0.150 H7 1MH 18 1MH H8 H8 H 0 1 N N N N N N 62.816 73.825 156.147 4.689 -0.053 -0.580 H8 1MH 19 1MH H9 H9 H 0 1 N N N N N N 60.979 74.402 157.691 3.610 1.995 0.258 H9 1MH 20 1MH H10 H10 H 0 1 N N N N N N 60.375 76.798 157.998 1.211 1.927 0.906 H10 1MH 21 1MH HXT H11 H 0 1 N Y N Y N Y 57.818 77.967 156.224 -4.199 -1.474 0.184 H11 1MH 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 1MH O C DOUB N N 1 1MH C CA SING N N 2 1MH CA N SING N N 3 1MH CA CB SING N N 4 1MH N8 C7 DOUB Y N 5 1MH N8 C9 SING Y N 6 1MH C7 C6 SING Y N 7 1MH C9 C10 DOUB Y N 8 1MH C6 CB SING N N 9 1MH C6 C11 DOUB Y N 10 1MH C10 C11 SING Y N 11 1MH C OXT SING N N 12 1MH N H SING N N 13 1MH N H2 SING N N 14 1MH CA HA SING N N 15 1MH CB H5 SING N N 16 1MH CB H6 SING N N 17 1MH C7 H7 SING N N 18 1MH C9 H8 SING N N 19 1MH C10 H9 SING N N 20 1MH C11 H10 SING N N 21 1MH 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 1MH SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1cccnc1" 1MH InChI InChI 1.03 "InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1" 1MH InChIKey InChI 1.03 DFZVZEMNPGABKO-ZETCQYMHSA-N 1MH SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1cccnc1)C(O)=O" 1MH SMILES CACTVS 3.370 "N[CH](Cc1cccnc1)C(O)=O" 1MH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)C[C@@H](C(=O)O)N" 1MH SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)CC(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 1MH "SYSTEMATIC NAME" ACDLabs 12.01 3-pyridin-3-yl-L-alanine 1MH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-pyridin-3-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 1MH "Create component" 2013-03-28 RCSB 1MH "Initial release" 2013-06-12 RCSB 1MH "Modify backbone" 2023-11-03 PDBE #