data_DPU # _chem_comp.id DPU _chem_comp.name "MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINONONANIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H21 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-28 _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 312.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DPU _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 1DAK _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 DPU CA CA C 0 1 N N N -6.435 28.163 8.487 -5.567 -0.110 -0.353 CA DPU 1 DPU C C C 0 1 N N N -6.535 28.310 6.953 -6.357 -1.316 0.088 C DPU 2 DPU OI1 OI1 O 0 1 N N N -7.280 27.518 6.316 -7.667 -1.398 -0.191 OI1 DPU 3 DPU OI2 OI2 O 0 1 N N N -5.744 29.129 6.437 -5.811 -2.208 0.693 OI2 DPU 4 DPU CB CB C 0 1 N N N -5.678 26.836 8.757 -4.111 -0.266 0.088 CB DPU 5 DPU CG CG C 0 1 N N N -5.406 26.626 10.251 -3.309 0.958 -0.360 CG DPU 6 DPU CD CD C 0 1 N N N -4.490 25.433 10.605 -1.852 0.803 0.081 CD DPU 7 DPU CE CE C 0 1 N N N -4.302 25.344 12.148 -1.050 2.027 -0.367 CE DPU 8 DPU CZ CZ C 0 1 N N R -3.369 24.248 12.577 0.406 1.871 0.074 CZ DPU 9 DPU CH CH C 0 1 N N S -3.359 22.841 11.954 1.180 3.147 -0.263 CH DPU 10 DPU CS CS C 0 1 N N N -4.636 22.100 12.394 2.637 2.992 0.178 CS DPU 11 DPU N1 N1 N 0 1 N N N -3.393 24.339 14.277 1.010 0.735 -0.627 N1 DPU 12 DPU N2 N2 N 0 1 N N N -2.224 22.079 12.607 0.575 4.287 0.440 N2 DPU 13 DPU CN1 CN1 C 0 1 N N N -2.134 24.558 14.857 2.060 0.088 -0.083 CN1 DPU 14 DPU O12 O12 O 0 1 N N N -2.204 24.628 16.140 2.505 0.447 0.989 O12 DPU 15 DPU O2B O2B O 0 1 N N N 1.580 24.912 13.328 4.948 -0.760 0.215 O2B DPU 16 DPU PB PB P 0 1 N N N 0.309 24.607 12.715 3.868 -1.729 -0.076 PB DPU 17 DPU O1B O1B O 0 1 N N N -0.783 25.281 14.032 2.614 -0.956 -0.726 O1B DPU 18 DPU O3B O3B O 0 1 N N N 0.073 23.153 12.803 3.407 -2.446 1.290 O3B DPU 19 DPU O2A O2A O 0 1 N N N 0.165 25.221 11.310 4.408 -2.840 -1.109 O2A DPU 20 DPU HA1 1HA H 0 1 N N N -7.433 28.150 8.949 -5.990 0.787 0.100 HA1 DPU 21 DPU HA2 2HA H 0 1 N N N -5.887 29.013 8.919 -5.611 -0.024 -1.438 HA2 DPU 22 DPU HO1 HO1 H 0 1 N N N -7.148 27.639 5.383 -8.174 -2.172 0.093 HO1 DPU 23 DPU HB1 1HB H 0 1 N N N -4.710 26.883 8.236 -3.688 -1.162 -0.365 HB1 DPU 24 DPU HB2 2HB H 0 1 N N N -6.291 26.000 8.390 -4.067 -0.351 1.174 HB2 DPU 25 DPU HG1 1HG H 0 1 N N N -6.382 26.405 10.709 -3.732 1.855 0.093 HG1 DPU 26 DPU HG2 2HG H 0 1 N N N -4.920 27.538 10.629 -3.353 1.044 -1.445 HG2 DPU 27 DPU HD1 1HD H 0 1 N N N -3.509 25.578 10.130 -1.429 -0.094 -0.372 HD1 DPU 28 DPU HD2 2HD H 0 1 N N N -4.949 24.502 10.241 -1.808 0.717 1.167 HD2 DPU 29 DPU HE1 1HE H 0 1 N N N -5.287 25.121 12.583 -1.473 2.923 0.086 HE1 DPU 30 DPU HE2 2HE H 0 1 N N N -3.889 26.302 12.498 -1.094 2.112 -1.453 HE2 DPU 31 DPU HZ HZ H 0 1 N N N -2.398 24.451 12.101 0.444 1.697 1.149 HZ DPU 32 DPU HH HH H 0 1 N N N -3.275 22.909 10.859 1.142 3.322 -1.338 HH DPU 33 DPU HS1 1HS H 0 1 N N N -4.700 21.136 11.868 2.675 2.817 1.253 HS1 DPU 34 DPU HS2 2HS H 0 1 N N N -5.517 22.711 12.149 3.086 2.147 -0.344 HS2 DPU 35 DPU HS3 3HS H 0 1 N N N -4.603 21.923 13.479 3.188 3.901 -0.062 HS3 DPU 36 DPU HN1 HN1 H 0 1 N N N -4.231 24.245 14.815 0.654 0.448 -1.482 HN1 DPU 37 DPU HN21 1HN2 H 0 0 N N N -1.854 22.617 13.364 1.115 5.102 0.189 HN21 DPU 38 DPU HN22 2HN2 H 0 0 N N N -1.504 21.911 11.934 -0.345 4.415 0.045 HN22 DPU 39 DPU HO3 HO3 H 0 1 N N N 0.022 22.786 11.928 2.705 -3.068 1.056 HO3 DPU 40 DPU HO2 HO2 H 0 1 N N N 0.135 26.168 11.379 5.157 -3.278 -0.682 HO2 DPU 41 # 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 DPU CA C SING N N 1 DPU CA CB SING N N 2 DPU CA HA1 SING N N 3 DPU CA HA2 SING N N 4 DPU C OI1 SING N N 5 DPU C OI2 DOUB N N 6 DPU OI1 HO1 SING N N 7 DPU CB CG SING N N 8 DPU CB HB1 SING N N 9 DPU CB HB2 SING N N 10 DPU CG CD SING N N 11 DPU CG HG1 SING N N 12 DPU CG HG2 SING N N 13 DPU CD CE SING N N 14 DPU CD HD1 SING N N 15 DPU CD HD2 SING N N 16 DPU CE CZ SING N N 17 DPU CE HE1 SING N N 18 DPU CE HE2 SING N N 19 DPU CZ CH SING N N 20 DPU CZ N1 SING N N 21 DPU CZ HZ SING N N 22 DPU CH CS SING N N 23 DPU CH N2 SING N N 24 DPU CH HH SING N N 25 DPU CS HS1 SING N N 26 DPU CS HS2 SING N N 27 DPU CS HS3 SING N N 28 DPU N1 CN1 SING N N 29 DPU N1 HN1 SING N N 30 DPU N2 HN21 SING N N 31 DPU N2 HN22 SING N N 32 DPU CN1 O12 DOUB N N 33 DPU CN1 O1B SING N N 34 DPU O2B PB DOUB N N 35 DPU PB O1B SING N N 36 DPU PB O3B SING N N 37 DPU PB O2A SING N N 38 DPU O3B HO3 SING N N 39 DPU O2A HO2 SING N N 40 # 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 DPU SMILES ACDLabs 10.04 "O=C(OP(=O)(O)O)NC(CCCCCC(=O)O)C(N)C" DPU SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O" DPU SMILES CACTVS 3.341 "C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O" DPU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)O)N" DPU SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(CCCCCC(=O)O)NC(=O)OP(=O)(O)O)N" DPU InChI InChI 1.03 "InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1" DPU InChIKey InChI 1.03 UJJZZEABROBUCE-JGVFFNPUSA-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 DPU "SYSTEMATIC NAME" ACDLabs 10.04 "(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid" DPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(7R,8S)-8-amino-7-(phosphonooxycarbonylamino)nonanoic 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 DPU "Create component" 2001-03-28 RCSB DPU "Modify descriptor" 2011-06-04 RCSB #