data_N2H # _chem_comp.id N2H _chem_comp.name "(4-azanylbutylamino)methanediol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(dihydroxymethyl)putrescine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-31 _chem_comp.pdbx_modified_date 2021-03-01 _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 134.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2H _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 5H8I _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 N2H C4 C1 C 0 1 N N N 52.287 83.419 -40.810 -1.037 0.467 -0.283 C4 N2H 1 N2H C5 C2 C 0 1 N N N 51.051 84.055 -41.481 -2.273 -0.262 0.248 C5 N2H 2 N2H C6 C3 C 0 1 N N N 51.214 85.583 -41.390 -3.533 0.374 -0.341 C6 N2H 3 N2H O8 O1 O 0 1 N N N 54.156 79.602 -41.750 2.906 -1.299 -0.307 O8 N2H 4 N2H C1 C4 C 0 1 N N N 53.890 79.945 -40.360 2.642 -0.054 0.342 C1 N2H 5 N2H O9 O2 O 0 1 N N N 52.675 79.266 -40.066 3.733 0.841 0.119 O9 N2H 6 N2H N2 N1 N 0 1 N N N 53.537 81.419 -40.149 1.410 0.531 -0.204 N2 N2H 7 N2H C3 C5 C 0 1 N N N 52.311 81.874 -40.881 0.223 -0.169 0.306 C3 N2H 8 N2H N7 N2 N 0 1 N N N 49.941 86.284 -41.632 -4.720 -0.326 0.169 N7 N2H 9 N2H H1 H1 H 0 1 N N N 53.189 83.803 -41.309 -1.009 0.390 -1.370 H1 N2H 10 N2H H2 H2 H 0 1 N N N 52.299 83.718 -39.751 -1.083 1.517 0.005 H2 N2H 11 N2H H3 H3 H 0 1 N N N 50.136 83.742 -40.957 -2.227 -1.312 -0.040 H3 N2H 12 N2H H4 H4 H 0 1 N N N 50.994 83.745 -42.535 -2.301 -0.185 1.335 H4 N2H 13 N2H H5 H5 H 0 1 N N N 51.948 85.908 -42.142 -3.579 1.424 -0.053 H5 N2H 14 N2H H6 H6 H 0 1 N N N 51.578 85.843 -40.385 -3.505 0.296 -1.428 H6 N2H 15 N2H H7 H7 H 0 1 N N N 54.368 78.678 -41.814 3.024 -1.227 -1.264 H7 N2H 16 N2H H8 H8 H 0 1 N N N 52.425 79.438 -39.166 4.581 0.519 0.454 H8 N2H 17 N2H H9 H9 H 0 1 N N N 54.310 81.973 -40.459 1.425 0.529 -1.213 H9 N2H 18 N2H H11 H11 H 0 1 N N N 51.411 81.460 -40.403 0.195 -0.091 1.393 H11 N2H 19 N2H H12 H12 H 0 1 N N N 52.354 81.545 -41.930 0.269 -1.219 0.018 H12 N2H 20 N2H H13 H13 H 0 1 N N N 50.086 87.271 -41.565 -4.734 -0.324 1.178 H13 N2H 21 N2H H14 H14 H 0 1 N N N 49.605 86.058 -42.546 -5.566 0.075 -0.206 H14 N2H 22 N2H H16 H16 H 0 1 N N N 54.713 79.641 -39.697 2.522 -0.220 1.413 H16 N2H 23 # # 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 N2H O8 C1 SING N N 1 N2H N7 C6 SING N N 2 N2H C5 C6 SING N N 3 N2H C5 C4 SING N N 4 N2H C3 C4 SING N N 5 N2H C3 N2 SING N N 6 N2H C1 N2 SING N N 7 N2H C1 O9 SING N N 8 N2H C4 H1 SING N N 9 N2H C4 H2 SING N N 10 N2H C5 H3 SING N N 11 N2H C5 H4 SING N N 12 N2H C6 H5 SING N N 13 N2H C6 H6 SING N N 14 N2H O8 H7 SING N N 15 N2H O9 H8 SING N N 16 N2H N2 H9 SING N N 17 N2H C3 H11 SING N N 18 N2H C3 H12 SING N N 19 N2H N7 H13 SING N N 20 N2H N7 H14 SING N N 21 N2H C1 H16 SING N N 22 # # 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 N2H InChI InChI 1.03 "InChI=1S/C5H14N2O2/c6-3-1-2-4-7-5(8)9/h5,7-9H,1-4,6H2" N2H InChIKey InChI 1.03 JXQFUOSMIWOVKO-UHFFFAOYSA-N N2H SMILES_CANONICAL CACTVS 3.385 "NCCCCNC(O)O" N2H SMILES CACTVS 3.385 "NCCCCNC(O)O" N2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(CCNC(O)O)CN" N2H SMILES "OpenEye OEToolkits" 2.0.4 "C(CCNC(O)O)CN" # _pdbx_chem_comp_identifier.comp_id N2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(4-azanylbutylamino)methanediol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N2H "Create component" 2015-12-31 RCSB N2H "Initial release" 2016-04-20 RCSB N2H "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N2H _pdbx_chem_comp_synonyms.name "N-(dihydroxymethyl)putrescine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##