data_3AH # _chem_comp.id 3AH _chem_comp.name "[HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H11 N7 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 237.219 _chem_comp.one_letter_code H _chem_comp.three_letter_code 3AH _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 1DGH _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 3AH N N N 0 1 N N N 15.250 22.957 22.333 1.123 1.205 2.629 N 3AH 1 3AH CA CA C 0 1 N N S 14.238 23.957 21.997 0.032 0.404 3.201 CA 3AH 2 3AH CB CB C 0 1 N N N 12.853 23.514 22.451 -0.229 -0.811 2.310 CB 3AH 3 3AH CG CG C 0 1 Y N N 12.372 22.254 21.819 -0.617 -0.348 0.930 CG 3AH 4 3AH CD2 CD2 C 0 1 Y N N 11.482 22.037 20.821 0.038 -0.631 -0.210 CD2 3AH 5 3AH ND1 ND1 N 0 1 Y N N 12.804 21.013 22.230 -1.679 0.412 0.625 ND1 3AH 6 3AH CE1 CE1 C 0 1 Y N N 12.198 20.079 21.513 -1.707 0.622 -0.661 CE1 3AH 7 3AH NE2 NE2 N 0 1 Y N N 11.390 20.672 20.651 -0.648 -0.017 -1.227 NE2 3AH 8 3AH C C C 0 1 N N N 14.544 25.311 22.633 0.420 -0.058 4.582 C 3AH 9 3AH O O O 0 1 N N N 13.630 26.053 23.011 1.583 -0.252 4.850 O 3AH 10 3AH N1 N1 N 0 1 Y N N 9.578 20.013 19.351 -1.195 -0.151 -3.603 N1 3AH 11 3AH N2 N2 N 0 1 Y N N 9.012 18.857 19.004 -0.432 -0.135 -4.781 N2 3AH 12 3AH C3 C3 C 0 1 Y N N 9.945 17.992 19.218 0.823 -0.023 -4.420 C3 3AH 13 3AH N4 N4 N 0 1 Y N N 11.107 18.426 19.666 0.887 0.037 -3.086 N4 3AH 14 3AH C5 C5 C 0 1 Y N N 10.861 19.716 19.753 -0.323 -0.043 -2.581 C5 3AH 15 3AH N3A N3A N 0 1 N N N 9.807 16.629 18.999 1.916 0.029 -5.287 N3A 3AH 16 3AH OXT OXT O 0 1 N Y N 15.830 25.605 22.801 -0.524 -0.256 5.514 OXT 3AH 17 3AH H H H 0 1 N N N 16.177 23.253 22.029 0.866 1.404 1.674 H 3AH 18 3AH H2 HN2 H 0 1 N Y N 15.008 22.039 21.959 1.934 0.605 2.592 H2 3AH 19 3AH HA HA H 0 1 N N N 14.257 24.060 20.887 -0.870 1.011 3.262 HA 3AH 20 3AH HB2 1HB H 0 1 N N N 12.816 23.430 23.562 0.673 -1.418 2.249 HB2 3AH 21 3AH HB3 2HB H 0 1 N N N 12.112 24.333 22.296 -1.038 -1.405 2.735 HB3 3AH 22 3AH HD2 HD2 H 0 1 N N N 10.940 22.816 20.258 0.934 -1.227 -0.307 HD2 3AH 23 3AH HE1 HE1 H 0 1 N N N 12.342 18.990 21.616 -2.448 1.204 -1.190 HE1 3AH 24 3AH HN1 HN1 H 0 1 N N N 9.126 20.927 19.316 -2.160 -0.224 -3.537 HN1 3AH 25 3AH HN31 1HN3 H 0 0 N N N 10.544 15.945 19.168 1.776 -0.018 -6.246 HN31 3AH 26 3AH HN32 2HN3 H 0 0 N N N 9.506 16.510 18.031 2.814 0.114 -4.931 HN32 3AH 27 3AH HXT HXT H 0 1 N Y N 16.020 26.447 23.196 -0.275 -0.553 6.400 HXT 3AH 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 3AH N CA SING N N 1 3AH N H SING N N 2 3AH N H2 SING N N 3 3AH CA CB SING N N 4 3AH CA C SING N N 5 3AH CA HA SING N N 6 3AH CB CG SING N N 7 3AH CB HB2 SING N N 8 3AH CB HB3 SING N N 9 3AH CG CD2 DOUB Y N 10 3AH CG ND1 SING Y N 11 3AH CD2 NE2 SING Y N 12 3AH CD2 HD2 SING N N 13 3AH ND1 CE1 DOUB Y N 14 3AH CE1 NE2 SING Y N 15 3AH CE1 HE1 SING N N 16 3AH NE2 C5 SING Y N 17 3AH C O DOUB N N 18 3AH C OXT SING N N 19 3AH N1 N2 SING Y N 20 3AH N1 C5 SING Y N 21 3AH N1 HN1 SING N N 22 3AH N2 C3 DOUB Y N 23 3AH C3 N4 SING Y N 24 3AH C3 N3A SING N N 25 3AH N4 C5 DOUB Y N 26 3AH N3A HN31 SING N N 27 3AH N3A HN32 SING N N 28 3AH OXT HXT SING N N 29 # 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 3AH SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2ncn(c1nc(nn1)N)c2" 3AH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O" 3AH SMILES CACTVS 3.341 "N[CH](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O" 3AH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(ncn1c2[nH]nc(n2)N)C[C@@H](C(=O)O)N" 3AH SMILES "OpenEye OEToolkits" 1.5.0 "c1c(ncn1c2[nH]nc(n2)N)CC(C(=O)O)N" 3AH InChI InChI 1.03 "InChI=1S/C8H11N7O2/c9-5(6(16)17)1-4-2-15(3-11-4)8-12-7(10)13-14-8/h2-3,5H,1,9H2,(H,16,17)(H3,10,12,13,14)/t5-/m0/s1" 3AH InChIKey InChI 1.03 ATVJZXZPVGVZKA-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 3AH "SYSTEMATIC NAME" ACDLabs 10.04 "1-(3-amino-1H-1,2,4-triazol-5-yl)-L-histidine" 3AH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[1-(5-amino-2H-1,2,4-triazol-3-yl)imidazol-4-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 3AH "Create component" 1999-12-01 RCSB 3AH "Modify aromatic_flag" 2011-06-04 RCSB 3AH "Modify descriptor" 2011-06-04 RCSB #