data_NZH # _chem_comp.id NZH _chem_comp.name "(2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL]PROPANAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H9 N7 O" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms "TETRAZOLYL HISTIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 207.193 _chem_comp.one_letter_code H _chem_comp.three_letter_code NZH _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 1WVP _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 NZH N N N 0 1 N N N 47.460 8.209 18.670 0.962 1.033 2.827 N NZH 1 NZH CA CA C 0 1 N N S 47.751 7.998 17.255 -0.202 0.247 3.253 CA NZH 2 NZH CB CB C 0 1 N N N 47.292 6.608 16.812 -0.397 -0.933 2.300 CB NZH 3 NZH CG CG C 0 1 Y N N 47.842 6.282 15.476 -0.622 -0.418 0.901 CG NZH 4 NZH ND1 ND1 N 0 1 Y N N 49.205 6.139 15.292 -1.626 0.381 0.510 ND1 NZH 5 NZH CE1 CE1 C 0 1 Y N N 49.455 6.002 14.002 -1.508 0.631 -0.764 CE1 NZH 6 NZH NE2 NE2 N 0 1 Y N N 48.298 6.009 13.351 -0.412 -0.021 -1.234 NE2 NZH 7 NZH CD2 CD2 C 0 1 Y N N 47.275 6.222 14.245 0.145 -0.685 -0.170 CD2 NZH 8 NZH C C C 0 1 N N N 47.103 9.057 16.359 0.022 -0.267 4.651 C NZH 9 NZH O O O 0 1 N N N 47.676 9.437 15.316 1.048 -0.006 5.233 O NZH 10 NZH N1 N1 N 0 1 Y N N 47.049 6.327 11.291 -0.697 -0.068 -3.668 N1 NZH 11 NZH N2 N2 N 0 1 Y N N 47.401 6.235 9.954 0.221 -0.038 -4.732 N2 NZH 12 NZH N3 N3 N 0 1 Y N N 48.735 5.963 9.932 1.396 0.025 -4.207 N3 NZH 13 NZH N4 N4 N 0 1 Y N N 49.181 5.890 11.238 1.311 0.043 -2.925 N4 NZH 14 NZH C1 C1 C 0 1 Y N N 48.144 6.141 12.039 0.056 -0.017 -2.546 C1 NZH 15 NZH H 1HN H 0 1 N N N 47.862 7.474 19.253 1.757 0.413 2.857 H NZH 16 NZH H2 2HN H 0 1 N Y N 47.766 9.136 18.966 0.815 1.268 1.857 H2 NZH 17 NZH HA HA H 0 1 N N N 48.857 8.085 17.142 -1.091 0.878 3.237 HA NZH 18 NZH HB2 1HB H 0 1 N N N 46.182 6.510 16.839 -1.262 -1.516 2.615 HB2 NZH 19 NZH HB3 2HB H 0 1 N N N 47.546 5.827 17.567 0.491 -1.563 2.316 HB3 NZH 20 NZH HE1 HE1 H 0 1 N N N 50.455 5.900 13.548 -2.173 1.249 -1.350 HE1 NZH 21 NZH HD2 HD2 H 0 1 N N N 46.201 6.325 14.017 1.030 -1.304 -0.190 HD2 NZH 22 NZH HC H H 0 1 N N N 46.144 9.590 16.474 -0.733 -0.870 5.133 HC NZH 23 NZH HN1 HN1 H 0 1 N N N 46.119 6.506 11.670 -1.664 -0.116 -3.726 HN1 NZH 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 NZH N CA SING N N 1 NZH N H SING N N 2 NZH N H2 SING N N 3 NZH CA CB SING N N 4 NZH CA C SING N N 5 NZH CA HA SING N N 6 NZH CB CG SING N N 7 NZH CB HB2 SING N N 8 NZH CB HB3 SING N N 9 NZH CG ND1 SING Y N 10 NZH CG CD2 DOUB Y N 11 NZH ND1 CE1 DOUB Y N 12 NZH CE1 NE2 SING Y N 13 NZH CE1 HE1 SING N N 14 NZH NE2 CD2 SING Y N 15 NZH NE2 C1 SING Y N 16 NZH CD2 HD2 SING N N 17 NZH C O DOUB N N 18 NZH C HC SING N N 19 NZH N1 N2 SING Y N 20 NZH N1 C1 SING Y N 21 NZH N1 HN1 SING N N 22 NZH N2 N3 DOUB Y N 23 NZH N3 N4 SING Y N 24 NZH N4 C1 DOUB Y N 25 # # 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 NZH SMILES ACDLabs 10.04 "O=CC(N)Cc2ncn(c1nnnn1)c2" NZH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cn(cn1)c2[nH]nnn2)C=O" NZH SMILES CACTVS 3.341 "N[CH](Cc1cn(cn1)c2[nH]nnn2)C=O" NZH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(ncn1c2[nH]nnn2)C[C@@H](C=O)N" NZH SMILES "OpenEye OEToolkits" 1.5.0 "c1c(ncn1c2[nH]nnn2)CC(C=O)N" NZH InChI InChI 1.03 "InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1" NZH InChIKey InChI 1.03 OOFNCFXOGMDAEN-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 NZH "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-3-[1-(1H-tetrazol-5-yl)-1H-imidazol-4-yl]propanal" NZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[1-(1H-1,2,3,4-tetrazol-5-yl)imidazol-4-yl]propanal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NZH "Create component" 2004-12-28 RCSB NZH "Modify aromatic_flag" 2011-06-04 RCSB NZH "Modify descriptor" 2011-06-04 RCSB NZH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NZH _pdbx_chem_comp_synonyms.name "TETRAZOLYL HISTIDINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##