data_DP1 # _chem_comp.id DP1 _chem_comp.name "L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H22 N8 O4" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-02 _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 318.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DP1 _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 1P6H _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 DP1 NH2 NH2 N 0 1 N N N 14.631 -0.308 23.614 -4.680 1.363 0.225 NH2 DP1 1 DP1 CZ CZ C 0 1 N N N 13.692 0.509 23.255 -4.737 0.099 -0.091 CZ DP1 2 DP1 NH1 NH1 N 0 1 N N N 13.850 1.354 22.314 -5.940 -0.468 -0.440 NH1 DP1 3 DP1 NO NO N 1 1 N N N 14.801 1.320 21.323 -7.079 0.335 -0.579 NO DP1 4 DP1 O2 O2 O -1 1 N N N 14.643 1.989 20.315 -6.972 1.481 -0.978 O2 DP1 5 DP1 O3 O3 O 0 1 N N N 15.804 0.649 21.451 -8.177 -0.112 -0.300 O3 DP1 6 DP1 NE NE N 0 1 N N N 12.545 0.446 23.907 -3.595 -0.665 -0.077 NE DP1 7 DP1 CD CD C 0 1 N N N 11.360 1.312 23.638 -2.313 -0.061 0.294 CD DP1 8 DP1 CG CG C 0 1 N N N 10.290 0.478 22.913 -1.211 -1.120 0.230 CG DP1 9 DP1 CB CB C 0 1 N N N 9.988 -0.831 23.656 0.127 -0.489 0.617 CB DP1 10 DP1 CA CA C 0 1 N N S 9.250 -0.590 24.981 1.229 -1.549 0.553 CA DP1 11 DP1 N N N 0 1 N N N 9.635 -1.648 25.920 0.977 -2.579 1.569 N DP1 12 DP1 C C C 0 1 N N N 7.731 -0.545 24.759 2.564 -0.902 0.815 C DP1 13 DP1 O O O 0 1 N N N 7.046 -1.570 24.799 3.072 -0.981 1.913 O DP1 14 DP1 "N'" "N'" N 0 1 N N N 7.205 0.650 24.517 3.195 -0.235 -0.172 "N'" DP1 15 DP1 "CA'" "CA'" C 0 1 N N S 5.765 0.834 24.285 4.493 0.394 0.082 "CA'" DP1 16 DP1 "C'" "C'" C 0 1 N N N 5.457 1.062 22.773 4.281 1.764 0.675 "C'" DP1 17 DP1 "O'" "O'" O 0 1 N N N 5.090 0.126 22.033 3.155 2.173 0.866 "O'" DP1 18 DP1 "N1'" "N1'" N 0 1 N N N 5.619 2.308 22.305 5.341 2.532 0.993 "N1'" DP1 19 DP1 "CB'" "CB'" C 0 1 N N N 5.300 1.987 25.207 5.264 0.522 -1.233 "CB'" DP1 20 DP1 C1 C1 C 0 1 N N N 5.334 1.559 26.701 5.589 -0.872 -1.772 C1 DP1 21 DP1 N1 N1 N 0 1 N N N 4.280 2.249 27.464 6.330 -0.749 -3.035 N1 DP1 22 DP1 HH2 HH2 H 0 1 N N N 14.443 -1.270 23.331 -5.496 1.879 0.309 HH2 DP1 23 DP1 HH1 HH1 H 0 1 N N N 13.944 2.264 22.765 -6.000 -1.425 -0.589 HH1 DP1 24 DP1 HNE HNE H 0 1 N N N 12.764 0.547 24.897 -3.637 -1.605 -0.313 HNE DP1 25 DP1 HD1 1HD H 0 1 N N N 10.968 1.796 24.562 -2.378 0.335 1.308 HD1 DP1 26 DP1 HD2 2HD H 0 1 N N N 11.628 2.238 23.079 -2.079 0.749 -0.397 HD2 DP1 27 DP1 HG1 1HG H 0 1 N N N 9.361 1.070 22.740 -1.146 -1.516 -0.784 HG1 DP1 28 DP1 HG2 2HG H 0 1 N N N 10.574 0.286 21.852 -1.445 -1.930 0.921 HG2 DP1 29 DP1 HB1 1HB H 0 1 N N N 9.427 -1.543 23.006 0.062 -0.093 1.631 HB1 DP1 30 DP1 HB2 2HB H 0 1 N N N 10.916 -1.428 23.814 0.361 0.321 -0.074 HB2 DP1 31 DP1 HA HA H 0 1 N N N 9.536 0.399 25.408 1.235 -2.007 -0.436 HA DP1 32 DP1 HN1 1HN H 0 1 N N N 9.144 -1.487 26.800 0.980 -2.112 2.463 HN1 DP1 33 DP1 HN2 2HN H 0 1 N N N 10.645 -1.718 26.040 0.036 -2.911 1.418 HN2 DP1 34 DP1 "HN'" "HN'" H 0 1 N N N 7.889 1.406 24.509 2.789 -0.171 -1.051 "HN'" DP1 35 DP1 "HA'" "HA'" H 0 1 N N N 5.187 -0.084 24.543 5.064 -0.219 0.779 "HA'" DP1 36 DP1 "H1'1" "1H1'" H 0 0 N N N 5.918 3.072 22.909 6.241 2.205 0.840 "H1'1" DP1 37 DP1 "H1'2" "2H1'" H 0 0 N N N 5.417 2.457 21.316 5.204 3.414 1.374 "H1'2" DP1 38 DP1 "HB'1" "1HB'" H 0 0 N N N 5.891 2.915 25.032 6.191 1.070 -1.059 "HB'1" DP1 39 DP1 "HB'2" "2HB'" H 0 0 N N N 4.294 2.367 24.912 4.656 1.060 -1.960 "HB'2" DP1 40 DP1 H11 1H1 H 0 1 N N N 5.269 0.451 26.815 4.663 -1.419 -1.946 H11 DP1 41 DP1 H12 2H1 H 0 1 N N N 6.341 1.715 27.153 6.198 -1.410 -1.045 H12 DP1 42 DP1 HN11 1HN1 H 0 0 N N N 4.302 1.968 28.444 7.220 -0.332 -2.809 HN11 DP1 43 DP1 HN12 2HN1 H 0 0 N N N 3.358 2.105 27.050 6.521 -1.688 -3.351 HN12 DP1 44 # 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 DP1 NH2 CZ DOUB N N 1 DP1 NH2 HH2 SING N N 2 DP1 CZ NH1 SING N N 3 DP1 CZ NE SING N N 4 DP1 NH1 NO SING N N 5 DP1 NH1 HH1 SING N N 6 DP1 NO O2 SING N N 7 DP1 NO O3 DOUB N N 8 DP1 NE CD SING N N 9 DP1 NE HNE SING N N 10 DP1 CD CG SING N N 11 DP1 CD HD1 SING N N 12 DP1 CD HD2 SING N N 13 DP1 CG CB SING N N 14 DP1 CG HG1 SING N N 15 DP1 CG HG2 SING N N 16 DP1 CB CA SING N N 17 DP1 CB HB1 SING N N 18 DP1 CB HB2 SING N N 19 DP1 CA N SING N N 20 DP1 CA C SING N N 21 DP1 CA HA SING N N 22 DP1 N HN1 SING N N 23 DP1 N HN2 SING N N 24 DP1 C O DOUB N N 25 DP1 C "N'" SING N N 26 DP1 "N'" "CA'" SING N N 27 DP1 "N'" "HN'" SING N N 28 DP1 "CA'" "C'" SING N N 29 DP1 "CA'" "CB'" SING N N 30 DP1 "CA'" "HA'" SING N N 31 DP1 "C'" "O'" DOUB N N 32 DP1 "C'" "N1'" SING N N 33 DP1 "N1'" "H1'1" SING N N 34 DP1 "N1'" "H1'2" SING N N 35 DP1 "CB'" C1 SING N N 36 DP1 "CB'" "HB'1" SING N N 37 DP1 "CB'" "HB'2" SING N N 38 DP1 C1 N1 SING N N 39 DP1 C1 H11 SING N N 40 DP1 C1 H12 SING N N 41 DP1 N1 HN11 SING N N 42 DP1 N1 HN12 SING N N 43 # 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 DP1 SMILES ACDLabs 10.04 "[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)NC(C(=O)N)CCN)N" DP1 SMILES_CANONICAL CACTVS 3.341 "NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O" DP1 SMILES CACTVS 3.341 "NCC[CH](NC(=O)[CH](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O" DP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]" DP1 SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)NC(CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]" DP1 InChI InChI 1.03 "InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1" DP1 InChIKey InChI 1.03 KUZKVXUOMSVPOA-BQBZGAKWSA-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 DP1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-3-amino-1-carbamoylpropyl]-N~5~-(N-nitrocarbamimidoyl)-L-ornithinamide" DP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-N-[(2S)-1,4-diamino-1-oxo-butan-2-yl]-5-[(N-nitrocarbamimidoyl)amino]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DP1 "Create component" 2003-05-02 RCSB DP1 "Modify descriptor" 2011-06-04 RCSB #