data_193 # _chem_comp.id 193 _chem_comp.name "(2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-30 _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 189.212 _chem_comp.one_letter_code X _chem_comp.three_letter_code 193 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XY5 _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 193 N N N 0 1 N N N Y Y N -3.554 -0.341 -0.130 1.255 2.294 0.678 N 193 1 193 CA CA C 0 1 N N S Y N N -4.616 -1.321 0.027 0.009 2.154 -0.079 CA 193 2 193 CB CB C 0 1 N N N N N N -5.301 -1.589 -1.314 -0.665 0.827 0.285 CB 193 3 193 CG CG C 0 1 N N N N N N -4.448 -2.508 -2.192 -2.015 0.641 -0.404 CG 193 4 193 ND ND N 0 1 N N N N N N -2.964 -2.150 -2.078 -1.881 0.641 -1.836 ND 193 5 193 CE CE C 0 1 N N N N N N -2.145 -3.356 -2.328 -1.658 -0.513 -2.579 CE 193 6 193 OE OE O 0 1 N N N N N N -2.694 -4.431 -2.577 -1.552 -1.643 -2.109 OE 193 7 193 CZ CZ C 0 1 N N N N N N -0.609 -3.269 -2.276 -1.561 -0.219 -4.065 CZ 193 8 193 CT CT C 0 1 N N N N N N -0.005 -4.654 -2.572 -1.317 -1.472 -4.893 CT 193 9 193 NH NH N 0 1 N N N N N N 1.470 -4.570 -2.525 -1.219 -1.124 -6.289 NH 193 10 193 C C C 0 1 N N N Y N Y -4.049 -2.639 0.559 -0.864 3.337 0.298 C 193 11 193 O O O 0 1 N N N Y N Y -2.860 -2.916 0.400 -0.885 3.873 1.399 O 193 12 193 OXT OXT O 0 1 N Y N Y N Y ? ? ? -1.662 3.736 -0.726 OXT 193 13 193 H H H 0 1 N N N Y Y N -3.893 0.519 -0.561 1.742 3.160 0.616 H 193 14 193 H2 HN2 H 0 1 N Y N Y Y N -3.097 -0.162 0.764 1.667 1.469 1.051 HN2 193 15 193 HA HA H 0 1 N N N Y N N -5.352 -0.849 0.680 0.258 2.191 -1.145 HA 193 16 193 HB2 HB2 H 0 1 N N N N N N -5.468 -0.661 -1.861 -0.010 -0.007 -0.001 HB2 193 17 193 HB1 HB1 H 0 1 N N N N N N -6.270 -2.071 -1.169 -0.804 0.752 1.372 HB1 193 18 193 HG2 HG2 H 0 1 N N N N N N -4.733 -2.423 -3.240 -2.474 -0.313 -0.128 HG2 193 19 193 HG1 HG1 H 0 1 N N N N N N -4.564 -3.549 -1.896 -2.705 1.449 -0.142 HG1 193 20 193 HD HD H 0 1 N N N N N N -2.593 -1.216 -1.861 -1.953 1.530 -2.330 HD 193 21 193 HZ2 HZ2 H 0 1 N N N N N N -0.260 -2.555 -3.023 -2.492 0.266 -4.382 HZ2 193 22 193 HZ1 HZ1 H 0 1 N N N N N N -0.296 -2.940 -1.286 -0.747 0.500 -4.222 HZ1 193 23 193 HT2 HT2 H 0 1 N N N N N N -0.317 -4.985 -3.564 -2.133 -2.190 -4.755 HT2 193 24 193 HT1 HT1 H 0 1 N N N N N N -0.352 -5.369 -1.826 -0.392 -1.968 -4.577 HT1 193 25 193 HH HH H 0 1 N N N N N N 1.806 -4.184 -1.643 -1.469 -0.194 -6.577 HH 193 26 193 HH2 HH2 H 0 1 N N N N N N 1.870 -5.487 -2.721 -1.105 -1.858 -6.967 HH2 193 27 193 HXT HXT H 0 1 N Y N Y N Y 0.352 -0.818 0.330 -2.261 4.487 -0.527 HXT 193 28 # 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 193 N CA SING N N 1 193 N H SING N N 2 193 N H2 SING N N 3 193 CA CB SING N N 4 193 CA C SING N N 5 193 CA HA SING N N 6 193 CB CG SING N N 7 193 CB HB2 SING N N 8 193 CB HB1 SING N N 9 193 CG ND SING N N 10 193 CG HG2 SING N N 11 193 CG HG1 SING N N 12 193 ND CE SING N N 13 193 ND HD SING N N 14 193 CE OE DOUB N N 15 193 CE CZ SING N N 16 193 CZ CT SING N N 17 193 CZ HZ2 SING N N 18 193 CZ HZ1 SING N N 19 193 CT NH SING N N 20 193 CT HT2 SING N N 21 193 CT HT1 SING N N 22 193 NH HH SING N N 23 193 NH HH2 SING N N 24 193 C O DOUB N N 25 193 C OXT SING N N 26 193 OXT HXT SING N N 27 # 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 193 SMILES ACDLabs 10.04 "O=C(O)C(N)CCNC(=O)CCN" 193 SMILES_CANONICAL CACTVS 3.341 "NCCC(=O)NCC[C@H](N)C(O)=O" 193 SMILES CACTVS 3.341 "NCCC(=O)NCC[CH](N)C(O)=O" 193 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CNC(=O)CCN)[C@@H](C(=O)O)N" 193 SMILES "OpenEye OEToolkits" 1.5.0 "C(CNC(=O)CCN)C(C(=O)O)N" 193 InChI InChI 1.03 "InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1" 193 InChIKey InChI 1.03 ZTTQHTAQUGLWNQ-YFKPBYRVSA-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 193 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-4-(beta-alanylamino)-2-aminobutanoic acid" 193 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(3-aminopropanoylamino)butanoic 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 193 "Create component" 2004-11-30 RCSB 193 "Modify descriptor" 2011-06-04 RCSB 193 "Modify backbone" 2023-11-03 PDBE #