data_IN2 # _chem_comp.id IN2 _chem_comp.name N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 218.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IN2 _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 1UMA _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 IN2 N1 N1 N 0 1 N N N 21.005 -13.072 17.501 1.079 0.297 -5.642 N1 IN2 1 IN2 C2 C2 C 0 1 N N N 20.757 -14.221 18.444 0.512 -0.455 -4.515 C2 IN2 2 IN2 C3 C3 C 0 1 N N N 20.630 -14.021 19.977 0.595 0.390 -3.243 C3 IN2 3 IN2 C4 C4 C 0 1 N N N 19.781 -15.087 20.702 0.004 -0.394 -2.070 C4 IN2 4 IN2 C5 C5 C 0 1 N N N 20.411 -15.956 21.794 0.087 0.452 -0.798 C5 IN2 5 IN2 N6 N6 N 0 1 N N N 19.551 -16.683 22.734 -0.478 -0.299 0.325 N6 IN2 6 IN2 N7 N7 N 0 1 N N N 20.038 -16.739 24.055 0.345 -1.124 1.101 N7 IN2 7 IN2 C8 C8 C 0 1 N N N 19.798 -15.639 24.727 0.926 -0.639 2.216 C8 IN2 8 IN2 O8 O8 O 0 1 N N N 18.718 -15.099 24.758 1.566 -1.378 2.939 O8 IN2 9 IN2 N9 N9 N 0 1 N N N 20.856 -15.130 25.332 0.797 0.664 2.531 N9 IN2 10 IN2 C10 C10 C 0 1 N N N 22.173 -15.690 25.088 -0.099 1.521 1.751 C10 IN2 11 IN2 C11 C11 C 0 1 N N N 20.846 -13.930 26.150 1.555 1.226 3.652 C11 IN2 12 IN2 C12 C12 C 0 1 N N N 18.322 -17.202 22.553 -1.791 -0.196 0.612 C12 IN2 13 IN2 O1 O1 O 0 1 N N N 17.854 -17.816 23.536 -2.260 -0.818 1.544 O1 IN2 14 IN2 O2 O2 O 0 1 N N N 17.807 -17.099 21.314 -2.582 0.597 -0.134 O2 IN2 15 IN2 HN11 1HN1 H 0 0 N N N 21.088 -13.203 16.493 0.469 1.084 -5.801 HN11 IN2 16 IN2 HN12 2HN1 H 0 0 N N N 21.842 -12.585 17.820 1.004 -0.296 -6.455 HN12 IN2 17 IN2 H21 1H2 H 0 1 N N N 19.841 -14.753 18.095 1.075 -1.378 -4.375 H21 IN2 18 IN2 H22 2H2 H 0 1 N N N 21.552 -14.981 18.266 -0.529 -0.694 -4.726 H22 IN2 19 IN2 H31 1H3 H 0 1 N N N 21.640 -13.951 20.442 0.032 1.313 -3.384 H31 IN2 20 IN2 H32 2H3 H 0 1 N N N 20.242 -13.000 20.202 1.637 0.629 -3.033 H32 IN2 21 IN2 H41 1H4 H 0 1 N N N 18.877 -14.589 21.125 0.567 -1.316 -1.930 H41 IN2 22 IN2 H42 2H4 H 0 1 N N N 19.328 -15.758 19.935 -1.037 -0.632 -2.280 H42 IN2 23 IN2 H51 1H5 H 0 1 N N N 21.102 -16.684 21.311 -0.475 1.374 -0.938 H51 IN2 24 IN2 H52 2H5 H 0 1 N N N 21.123 -15.328 22.378 1.129 0.690 -0.587 H52 IN2 25 IN2 HN7 HN7 H 0 1 N N N 21.031 -16.968 24.070 0.498 -2.044 0.836 HN7 IN2 26 IN2 H101 1H10 H 0 0 N N N 23.066 -15.260 25.598 -0.099 2.526 2.172 H101 IN2 27 IN2 H102 2H10 H 0 0 N N N 22.136 -16.783 25.303 0.242 1.559 0.717 H102 IN2 28 IN2 H103 3H10 H 0 0 N N N 22.359 -15.685 23.988 -1.110 1.113 1.784 H103 IN2 29 IN2 H111 1H11 H 0 0 N N N 21.739 -13.500 26.660 2.230 0.469 4.050 H111 IN2 30 IN2 H112 2H11 H 0 0 N N N 20.410 -13.116 25.523 2.133 2.083 3.307 H112 IN2 31 IN2 H113 3H11 H 0 0 N N N 20.068 -14.081 26.934 0.865 1.545 4.433 H113 IN2 32 IN2 HO2 HO2 H 0 1 N N N 16.939 -17.465 21.186 -2.209 1.092 -0.875 HO2 IN2 33 # 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 IN2 N1 C2 SING N N 1 IN2 N1 HN11 SING N N 2 IN2 N1 HN12 SING N N 3 IN2 C2 C3 SING N N 4 IN2 C2 H21 SING N N 5 IN2 C2 H22 SING N N 6 IN2 C3 C4 SING N N 7 IN2 C3 H31 SING N N 8 IN2 C3 H32 SING N N 9 IN2 C4 C5 SING N N 10 IN2 C4 H41 SING N N 11 IN2 C4 H42 SING N N 12 IN2 C5 N6 SING N N 13 IN2 C5 H51 SING N N 14 IN2 C5 H52 SING N N 15 IN2 N6 N7 SING N N 16 IN2 N6 C12 SING N N 17 IN2 N7 C8 SING N N 18 IN2 N7 HN7 SING N N 19 IN2 C8 O8 DOUB N N 20 IN2 C8 N9 SING N N 21 IN2 N9 C10 SING N N 22 IN2 N9 C11 SING N N 23 IN2 C10 H101 SING N N 24 IN2 C10 H102 SING N N 25 IN2 C10 H103 SING N N 26 IN2 C11 H111 SING N N 27 IN2 C11 H112 SING N N 28 IN2 C11 H113 SING N N 29 IN2 C12 O1 DOUB N N 30 IN2 C12 O2 SING N N 31 IN2 O2 HO2 SING N N 32 # 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 IN2 SMILES ACDLabs 10.04 "O=C(NN(C(=O)O)CCCCN)N(C)C" IN2 SMILES_CANONICAL CACTVS 3.341 "CN(C)C(=O)NN(CCCCN)C(O)=O" IN2 SMILES CACTVS 3.341 "CN(C)C(=O)NN(CCCCN)C(O)=O" IN2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)NN(CCCCN)C(=O)O" IN2 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)NN(CCCCN)C(=O)O" IN2 InChI InChI 1.03 "InChI=1S/C8H18N4O3/c1-11(2)7(13)10-12(8(14)15)6-4-3-5-9/h3-6,9H2,1-2H3,(H,10,13)(H,14,15)" IN2 InChIKey InChI 1.03 NKYYGDMMHLUQBA-UHFFFAOYSA-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 IN2 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-aminobutyl)-2-(dimethylcarbamoyl)hydrazinecarboxylic acid" IN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-aminobutyl-(dimethylcarbamoylamino)carbamic 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 IN2 "Create component" 1999-07-08 RCSB IN2 "Modify descriptor" 2011-06-04 RCSB #