data_NEG # _chem_comp.id NEG _chem_comp.name NEGAMYCIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C9 H20 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,6-DIAMINO-1-[2-(CARBOXYMETHYL)-2-METHYLHYDRAZINO]-2,3,4,6-TETRADEOXY-L-THREO-HEXOSE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-29 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 248.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NEG _chem_comp.pdbx_model_coordinates_details ? _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 ? _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 NEG O1 O1 O 0 1 N N N 26.886 151.317 69.030 -4.326 2.563 0.268 O1 NEG 1 NEG C8 C8 C 0 1 N N N 27.978 151.048 68.486 -3.635 1.447 -0.014 C8 NEG 2 NEG O2 O2 O 0 1 N N N 28.957 151.821 68.393 -2.536 1.526 -0.509 O2 NEG 3 NEG C7 C7 C 0 1 N N N 28.143 149.643 67.899 -4.231 0.096 0.286 C7 NEG 4 NEG N3 N3 N 0 1 N N N 27.317 149.477 66.693 -3.286 -0.956 -0.112 N3 NEG 5 NEG C9 C9 C 0 1 N N N 27.873 150.264 65.582 -3.911 -2.283 -0.033 C9 NEG 6 NEG N2 N2 N 0 1 N N N 26.053 149.899 66.961 -2.149 -0.904 0.644 N2 NEG 7 NEG C6 C6 C 0 1 N N N 25.102 149.822 66.035 -0.955 -0.705 0.052 C6 NEG 8 NEG O4 O4 O 0 1 N N N 25.280 149.369 64.907 -0.889 -0.572 -1.151 O4 NEG 9 NEG C5 C5 C 0 1 N N N 23.732 150.343 66.471 0.299 -0.648 0.886 C5 NEG 10 NEG C4 C4 C 0 1 N N R 22.851 149.219 67.019 1.507 -0.414 -0.024 C4 NEG 11 NEG N4 N4 N 0 1 N N N 22.783 148.119 66.046 1.683 -1.571 -0.912 N4 NEG 12 NEG C3 C3 C 0 1 N N N 21.456 149.785 67.287 2.762 -0.232 0.831 C3 NEG 13 NEG C2 C2 C 0 1 N N R 20.434 148.665 67.492 3.946 0.125 -0.070 C2 NEG 14 NEG O3 O3 O 0 1 N N N 20.431 147.825 66.335 3.715 1.398 -0.678 O3 NEG 15 NEG C1 C1 C 0 1 N N N 20.781 147.834 68.729 5.225 0.185 0.768 C1 NEG 16 NEG N1 N1 N 0 1 N N N 19.732 146.827 68.943 6.361 0.528 -0.098 N1 NEG 17 NEG HO1 HO1 H 0 1 N N N 26.909 152.205 69.366 -3.902 3.406 0.058 HO1 NEG 18 NEG H71 1H7 H 0 1 N N N 29.199 149.488 67.634 -4.433 0.017 1.355 H71 NEG 19 NEG H72 2H7 H 0 1 N N N 27.820 148.907 68.651 -5.161 -0.023 -0.269 H72 NEG 20 NEG H91 1H9 H 0 1 N N N 28.012 151.307 65.904 -4.773 -2.318 -0.698 H91 NEG 21 NEG H92 2H9 H 0 1 N N N 28.843 149.841 65.282 -3.189 -3.043 -0.333 H92 NEG 22 NEG H93 3H9 H 0 1 N N N 27.180 150.233 64.728 -4.233 -2.472 0.991 H93 NEG 23 NEG HN2 HN2 H 0 1 N N N 25.836 150.271 67.864 -2.201 -1.011 1.607 HN2 NEG 24 NEG H51 1H5 H 0 1 N N N 23.874 151.097 67.259 0.222 0.168 1.604 H51 NEG 25 NEG H52 2H5 H 0 1 N N N 23.232 150.777 65.593 0.424 -1.590 1.420 H52 NEG 26 NEG H4 H4 H 0 1 N N N 23.275 148.824 67.954 1.342 0.481 -0.623 H4 NEG 27 NEG HN41 1HN4 H 0 0 N N N 22.768 148.494 65.119 2.434 -1.414 -1.566 HN41 NEG 28 NEG HN42 2HN4 H 0 0 N N N 23.583 147.529 66.154 1.837 -2.415 -0.380 HN42 NEG 29 NEG H31 1H3 H 0 1 N N N 21.492 150.405 68.195 2.599 0.570 1.551 H31 NEG 30 NEG H32 2H3 H 0 1 N N N 21.149 150.383 66.416 2.977 -1.159 1.363 H32 NEG 31 NEG H2 H2 H 0 1 N N N 19.439 149.109 67.642 4.054 -0.633 -0.845 H2 NEG 32 NEG HO3 HO3 H 0 1 N N N 20.430 148.363 65.552 3.608 2.122 -0.046 HO3 NEG 33 NEG H11 1H1 H 0 1 N N N 21.748 147.332 68.577 5.116 0.943 1.543 H11 NEG 34 NEG H12 2H1 H 0 1 N N N 20.848 148.491 69.609 5.401 -0.786 1.231 H12 NEG 35 NEG HN11 1HN1 H 0 0 N N N 19.682 146.598 69.915 7.219 0.574 0.432 HN11 NEG 36 NEG HN12 2HN1 H 0 0 N N N 18.852 147.194 68.641 6.444 -0.125 -0.863 HN12 NEG 37 # # 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 NEG O1 C8 SING N N 1 NEG O1 HO1 SING N N 2 NEG C8 C7 SING N N 3 NEG C8 O2 DOUB N N 4 NEG C7 N3 SING N N 5 NEG C7 H71 SING N N 6 NEG C7 H72 SING N N 7 NEG N3 C9 SING N N 8 NEG N3 N2 SING N N 9 NEG C9 H91 SING N N 10 NEG C9 H92 SING N N 11 NEG C9 H93 SING N N 12 NEG N2 C6 SING N N 13 NEG N2 HN2 SING N N 14 NEG C6 O4 DOUB N N 15 NEG C6 C5 SING N N 16 NEG C5 C4 SING N N 17 NEG C5 H51 SING N N 18 NEG C5 H52 SING N N 19 NEG C4 N4 SING N N 20 NEG C4 C3 SING N N 21 NEG C4 H4 SING N N 22 NEG N4 HN41 SING N N 23 NEG N4 HN42 SING N N 24 NEG C3 C2 SING N N 25 NEG C3 H31 SING N N 26 NEG C3 H32 SING N N 27 NEG C2 O3 SING N N 28 NEG C2 C1 SING N N 29 NEG C2 H2 SING N N 30 NEG O3 HO3 SING N N 31 NEG C1 N1 SING N N 32 NEG C1 H11 SING N N 33 NEG C1 H12 SING N N 34 NEG N1 HN11 SING N N 35 NEG N1 HN12 SING N N 36 # # 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 NEG SMILES ACDLabs 10.04 "O=C(O)CN(NC(=O)CC(N)CC(O)CN)C" NEG SMILES_CANONICAL CACTVS 3.341 "CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CN" NEG SMILES CACTVS 3.341 "CN(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CN" NEG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@](CC(=O)O)NC(=O)C[C@@H](C[C@H](CN)O)N" NEG SMILES "OpenEye OEToolkits" 1.5.0 "CN(CC(=O)O)NC(=O)CC(CC(CN)O)N" NEG InChI InChI 1.03 "InChI=1S/C9H20N4O4/c1-13(5-9(16)17)12-8(15)3-6(11)2-7(14)4-10/h6-7,14H,2-5,10-11H2,1H3,(H,12,15)(H,16,17)/t6-,7-/m1/s1" NEG InChIKey InChI 1.03 IKHFJPZQZVMLRH-RNFRBKRXSA-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 NEG "SYSTEMATIC NAME" ACDLabs 10.04 "{2-[(3R,5R)-3,6-diamino-5-hydroxyhexanoyl]-1-methylhydrazino}acetic acid (non-preferred name)" NEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[[(3R,5R)-3,6-diamino-5-hydroxy-hexanoyl]amino]-methyl-amino]ethanoic 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 NEG "Create component" 2007-06-29 RCSB NEG "Modify descriptor" 2011-06-04 RCSB NEG "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NEG _pdbx_chem_comp_synonyms.name "3,6-DIAMINO-1-[2-(CARBOXYMETHYL)-2-METHYLHYDRAZINO]-2,3,4,6-TETRADEOXY-L-THREO-HEXOSE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##