data_1ZB # _chem_comp.id 1ZB _chem_comp.name "N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-11 _chem_comp.pdbx_modified_date 2011-07-13 _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 246.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1ZB _chem_comp.pdbx_model_coordinates_details "not provided" _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 2DJF _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.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 1ZB N N N 0 1 N N N 32.130 24.907 19.228 0.214 4.474 0.523 N 1ZB 1 1ZB CA CA C 0 1 N N N 30.676 25.290 19.277 -0.079 3.406 -0.442 CA 1ZB 2 1ZB C C C 0 1 N N N 30.064 25.172 20.674 0.304 2.074 0.150 C 1ZB 3 1ZB O O O 0 1 N N N 30.564 24.428 21.506 0.774 2.020 1.267 O 1ZB 4 1ZB N1 N1 N 0 1 N N N 28.965 25.902 20.896 0.123 0.944 -0.561 N1 1ZB 5 1ZB CA1 CA1 C 0 1 N N S 28.228 25.933 22.184 0.495 -0.351 0.016 CA1 1ZB 6 1ZB C1 C1 C 0 1 N N N 26.848 25.339 22.038 1.960 -0.606 -0.225 C1 1ZB 7 1ZB O1 O1 O 0 1 N N N 26.243 24.894 23.003 2.568 0.062 -1.040 O1 1ZB 8 1ZB CB CB C 0 1 N N N 28.078 27.374 22.669 -0.330 -1.458 -0.643 CB 1ZB 9 1ZB CG CG C 0 1 Y N N 29.399 28.052 22.945 -1.786 -1.272 -0.300 CG 1ZB 10 1ZB CD1 CD1 C 0 1 Y N N 30.230 28.450 21.888 -2.595 -0.503 -1.115 CD1 1ZB 11 1ZB CD2 CD2 C 0 1 Y N N 29.806 28.306 24.255 -2.313 -1.876 0.826 CD2 1ZB 12 1ZB CE1 CE1 C 0 1 Y N N 31.470 29.088 22.139 -3.930 -0.332 -0.800 CE1 1ZB 13 1ZB CE2 CE2 C 0 1 Y N N 31.042 28.936 24.512 -3.648 -1.705 1.141 CE2 1ZB 14 1ZB CZ CZ C 0 1 Y N N 31.875 29.326 23.442 -4.456 -0.931 0.329 CZ 1ZB 15 1ZB C2 C2 C 0 1 N N N 26.513 25.275 20.576 2.618 -1.604 0.485 C2 1ZB 16 1ZB N3 N3 N 1 1 N Y N 26.613 24.392 19.405 3.834 -1.815 0.286 N3 1ZB 17 1ZB N4 N4 N -1 1 N Y N 27.576 24.212 18.336 4.927 -2.005 0.106 N4 1ZB 18 1ZB H H H 0 1 N N N 32.470 25.005 18.293 1.184 4.452 0.803 H 1ZB 19 1ZB H2 H2 H 0 1 N N N 32.653 25.504 19.836 -0.033 5.378 0.149 H2 1ZB 20 1ZB HA2 HA2 H 0 1 N N N 30.585 26.336 18.950 -1.144 3.408 -0.674 HA2 1ZB 21 1ZB HA3 HA3 H 0 1 N N N 30.122 24.621 18.602 0.493 3.575 -1.355 HA3 1ZB 22 1ZB H1 H1 H 0 1 N N N 28.617 26.463 20.145 -0.253 0.987 -1.454 H1 1ZB 23 1ZB HA HA H 0 1 N N N 28.806 25.341 22.909 0.299 -0.341 1.088 HA 1ZB 24 1ZB HB2 HB2 H 0 1 N N N 27.554 27.946 21.889 -0.203 -1.411 -1.725 HB2 1ZB 25 1ZB HB3 HB3 H 0 1 N N N 27.495 27.364 23.602 0.008 -2.429 -0.280 HB3 1ZB 26 1ZB HD1 HD1 H 0 1 N N N 29.921 28.268 20.869 -2.184 -0.034 -1.997 HD1 1ZB 27 1ZB HD2 HD2 H 0 1 N N N 29.170 28.018 25.079 -1.682 -2.481 1.460 HD2 1ZB 28 1ZB HE1 HE1 H 0 1 N N N 32.099 29.389 21.314 -4.562 0.270 -1.436 HE1 1ZB 29 1ZB HE2 HE2 H 0 1 N N N 31.351 29.120 25.530 -4.060 -2.177 2.020 HE2 1ZB 30 1ZB HZ HZ H 0 1 N N N 32.822 29.807 23.638 -5.499 -0.798 0.575 HZ 1ZB 31 1ZB H11 H11 H 0 1 N N N 26.032 26.197 20.283 2.079 -2.197 1.209 H11 1ZB 32 # 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 1ZB N CA SING N N 1 1ZB N H SING N N 2 1ZB N H2 SING N N 3 1ZB CA C SING N N 4 1ZB CA HA2 SING N N 5 1ZB CA HA3 SING N N 6 1ZB C O DOUB N N 7 1ZB C N1 SING N N 8 1ZB N1 CA1 SING N N 9 1ZB N1 H1 SING N N 10 1ZB CA1 C1 SING N N 11 1ZB CA1 CB SING N N 12 1ZB CA1 HA SING N N 13 1ZB C1 O1 DOUB N N 14 1ZB C1 C2 SING N N 15 1ZB CB CG SING N N 16 1ZB CB HB2 SING N N 17 1ZB CB HB3 SING N N 18 1ZB CG CD1 DOUB Y N 19 1ZB CG CD2 SING Y N 20 1ZB CD1 CE1 SING Y N 21 1ZB CD1 HD1 SING N N 22 1ZB CD2 CE2 DOUB Y N 23 1ZB CD2 HD2 SING N N 24 1ZB CE1 CZ DOUB Y N 25 1ZB CE1 HE1 SING N N 26 1ZB CE2 CZ SING Y N 27 1ZB CE2 HE2 SING N N 28 1ZB CZ HZ SING N N 29 1ZB C2 H11 SING N N 30 1ZB C2 N3 DOUB N N 31 1ZB N3 N4 DOUB N N 32 # 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 1ZB SMILES ACDLabs 12.01 "[N-]=[N+]=C\C(=O)C(NC(=O)CN)Cc1ccccc1" 1ZB SMILES_CANONICAL CACTVS 3.370 "NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-]" 1ZB SMILES CACTVS 3.370 "NCC(=O)N[CH](Cc1ccccc1)C(=O)C=[N+]=[N-]" 1ZB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC(=O)CN" 1ZB SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC(=O)CN" 1ZB InChI InChI 1.03 "InChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1" 1ZB InChIKey InChI 1.03 CBOIZHHBFFTMCQ-JTQLQIEISA-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 1ZB "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]glycinamide" 1ZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-azanyl-N-[(2S)-4-diazo-3-oxo-1-phenyl-butan-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1ZB "Create component" 2009-03-11 RCSB 1ZB "Other modification" 2010-09-25 RCSB 1ZB "Modify descriptor" 2011-06-04 RCSB #