data_PVH # _chem_comp.id PVH _chem_comp.name HISTIDINE-METHYL-ESTER _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H12 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2001-04-02 _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 170.189 _chem_comp.one_letter_code H _chem_comp.three_letter_code PVH _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 ? _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 PVH N N N 0 1 N N N Y Y N 26.138 -0.994 66.874 0.318 -1.729 -0.638 N PVH 1 PVH CA CA C 0 1 N N S Y N N 26.492 -0.178 68.035 0.659 -0.317 -0.420 CA PVH 2 PVH C C C 0 1 N N N Y N Y 27.805 0.513 67.747 2.124 -0.200 -0.085 C PVH 3 PVH O O O 0 1 N N N Y N Y 28.762 -0.166 67.376 2.730 -1.163 0.319 O PVH 4 PVH CB CB C 0 1 N N N N N N 26.865 -1.109 69.209 -0.174 0.236 0.738 CB PVH 5 PVH CG CG C 0 1 Y N N N N N 25.999 -2.321 69.410 -1.632 0.233 0.354 CG PVH 6 PVH ND1 ND1 N 1 1 Y N N N N N 24.972 -2.361 70.325 -2.314 1.267 -0.159 ND1 PVH 7 PVH CD2 CD2 C 0 1 Y N N N N N 26.147 -3.591 68.958 -2.478 -0.808 0.472 CD2 PVH 8 PVH CE1 CE1 C 0 1 Y N N N N N 24.525 -3.602 70.437 -3.550 0.905 -0.371 CE1 PVH 9 PVH NE2 NE2 N 0 1 Y N N N N N 25.223 -4.362 69.620 -3.695 -0.382 0.011 NE2 PVH 10 PVH OXT OE O 0 1 N N N Y N Y 27.928 1.875 67.665 2.755 0.976 -0.235 OE PVH 11 PVH CM CM C 0 1 N N N N N N 27.296 2.737 68.658 4.166 1.088 0.087 CM PVH 12 PVH H H H 0 1 N N N Y Y N 26.057 -0.409 66.067 0.960 -2.077 -1.335 H PVH 13 PVH H2 H2 H 0 1 N Y N Y Y N 26.850 -1.679 66.719 0.530 -2.214 0.220 H2 PVH 14 PVH HA HA H 0 1 N N N Y N N 25.654 0.501 68.251 0.447 0.253 -1.325 HA PVH 15 PVH HB2 HB2 H 0 1 N N N N N N 27.888 -1.468 69.025 -0.030 -0.388 1.620 HB2 PVH 16 PVH HB3 HB3 H 0 1 N N N N N N 26.736 -0.502 70.117 0.141 1.256 0.959 HB3 PVH 17 PVH HD1 HD1 H 0 1 N N N N N N 24.618 -1.573 70.828 -1.946 2.145 -0.347 HD1 PVH 18 PVH HD2 HD2 H 0 1 N N N N N N 26.856 -3.931 68.218 -2.243 -1.790 0.855 HD2 PVH 19 PVH HE1 HE1 H 0 1 N N N N N N 23.727 -3.933 71.085 -4.328 1.531 -0.781 HE1 PVH 20 PVH HE2 HE2 H 0 1 N N N N N N 25.100 -5.347 69.500 -4.510 -0.907 -0.032 HE2 PVH 21 PVH HM1 HM1 H 0 1 N N N N N N 27.137 2.171 69.588 4.320 0.840 1.137 HM1 PVH 22 PVH HM2 HM2 H 0 1 N N N N N N 27.947 3.600 68.861 4.738 0.401 -0.536 HM2 PVH 23 PVH HM3 HM3 H 0 1 N N N N N N 26.328 3.090 68.274 4.501 2.109 -0.097 HM3 PVH 24 # 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 PVH N CA SING N N 1 PVH N H SING N N 2 PVH N H2 SING N N 3 PVH CA C SING N N 4 PVH CA CB SING N N 5 PVH CA HA SING N N 6 PVH C O DOUB N N 7 PVH C OXT SING N N 8 PVH CB CG SING N N 9 PVH CB HB2 SING N N 10 PVH CB HB3 SING N N 11 PVH CG ND1 SING Y N 12 PVH CG CD2 DOUB Y N 13 PVH ND1 CE1 DOUB Y N 14 PVH ND1 HD1 SING N N 15 PVH CD2 NE2 SING Y N 16 PVH CD2 HD2 SING N N 17 PVH CE1 NE2 SING Y N 18 PVH CE1 HE1 SING N N 19 PVH NE2 HE2 SING N N 20 PVH OXT CM SING N N 21 PVH CM HM1 SING N N 22 PVH CM HM2 SING N N 23 PVH CM HM3 SING N N 24 # 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 PVH SMILES ACDLabs 10.04 "O=C(OC)C(N)Cc1cnc[nH+]1" PVH SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@@H](N)Cc1c[nH]c[nH+]1" PVH SMILES CACTVS 3.341 "COC(=O)[CH](N)Cc1c[nH]c[nH+]1" PVH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)[C@H](Cc1c[nH]c[nH+]1)N" PVH SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C(Cc1c[nH]c[nH+]1)N" PVH InChI InChI 1.03 "InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1" PVH InChIKey InChI 1.03 BXRMEWOQUXOLDH-LURJTMIESA-O # 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 PVH "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 3-(1H-imidazol-3-ium-4-yl)-L-alaninate" PVH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PVH "Create component" 2001-04-02 RCSB PVH "Modify descriptor" 2011-06-04 RCSB PVH "Modify backbone" 2023-11-03 PDBE #