data_N2P # _chem_comp.id N2P _chem_comp.name PENTANE-1,5-DIAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-05-23 _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 102.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2P _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 1GZL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 N2P C1 C1 C 0 1 N N N 10.945 47.460 13.318 0.493 -0.025 2.498 C1 N2P 1 N2P C2 C2 C 0 1 N N N 11.058 48.963 13.654 -0.389 -0.012 1.249 C2 N2P 2 N2P C3 C3 C 0 1 N N N 10.879 49.281 15.146 0.493 0.000 0.000 C3 N2P 3 N2P C4 C4 C 0 1 N N N 12.071 50.103 15.667 -0.389 0.012 -1.249 C4 N2P 4 N2P NE2 NE2 N 0 1 N N N 11.729 47.127 12.121 -0.354 -0.037 3.697 NE2 N2P 5 N2P C5 C5 C 0 1 N N N 13.350 49.247 15.650 0.493 0.025 -2.498 C5 N2P 6 N2P N1 N1 N 0 1 N N N 14.607 49.987 15.774 -0.354 0.037 -3.697 N1 N2P 7 N2P H1C1 1H1C H 0 0 N N N 11.230 46.822 14.187 1.122 0.864 2.507 H1C1 N2P 8 N2P H1C2 2H1C H 0 0 N N N 9.882 47.141 13.215 1.122 -0.915 2.489 H1C2 N2P 9 N2P H2C1 1H2C H 0 0 N N N 10.344 49.558 13.038 -1.019 -0.902 1.240 H2C1 N2P 10 N2P H2C2 2H2C H 0 0 N N N 12.022 49.378 13.277 -1.019 0.877 1.258 H2C2 N2P 11 N2P H3C1 1H3C H 0 0 N N N 10.715 48.358 15.750 1.122 0.889 0.008 H3C1 N2P 12 N2P H3C2 2H3C H 0 0 N N N 9.906 49.786 15.349 1.122 -0.890 -0.008 H3C2 N2P 13 N2P H4C1 1H4C H 0 0 N N N 12.199 51.056 15.103 -1.019 -0.877 -1.258 H4C1 N2P 14 N2P H4C2 2H4C H 0 0 N N N 11.871 50.535 16.675 -1.019 0.902 -1.240 H4C2 N2P 15 N2P HE21 1HE2 H 0 0 N N N 12.731 47.275 12.241 0.267 -0.045 4.492 HE21 N2P 16 N2P HE22 2HE2 H 0 0 N N N 11.594 47.786 11.354 -0.840 0.847 3.718 HE22 N2P 17 N2P H5C1 1H5C H 0 0 N N N 13.292 48.459 16.437 1.122 0.915 -2.489 H5C1 N2P 18 N2P H5C2 2H5C H 0 0 N N N 13.371 48.611 14.734 1.122 -0.864 -2.507 H5C2 N2P 19 N2P H1N1 1H1N H 0 0 N N N 15.202 50.524 16.405 0.267 0.045 -4.492 H1N1 N2P 20 N2P H1N2 2H1N H 0 0 N N N 15.108 50.835 15.507 -0.840 -0.847 -3.718 H1N2 N2P 21 # 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 N2P C1 C2 SING N N 1 N2P C1 NE2 SING N N 2 N2P C1 H1C1 SING N N 3 N2P C1 H1C2 SING N N 4 N2P C2 C3 SING N N 5 N2P C2 H2C1 SING N N 6 N2P C2 H2C2 SING N N 7 N2P C3 C4 SING N N 8 N2P C3 H3C1 SING N N 9 N2P C3 H3C2 SING N N 10 N2P C4 C5 SING N N 11 N2P C4 H4C1 SING N N 12 N2P C4 H4C2 SING N N 13 N2P NE2 HE21 SING N N 14 N2P NE2 HE22 SING N N 15 N2P C5 N1 SING N N 16 N2P C5 H5C1 SING N N 17 N2P C5 H5C2 SING N N 18 N2P N1 H1N1 SING N N 19 N2P N1 H1N2 SING N N 20 # 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 N2P SMILES ACDLabs 10.04 NCCCCCN N2P SMILES_CANONICAL CACTVS 3.341 NCCCCCN N2P SMILES CACTVS 3.341 NCCCCCN N2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCN)CCN" N2P SMILES "OpenEye OEToolkits" 1.5.0 "C(CCN)CCN" N2P InChI InChI 1.03 InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 N2P InChIKey InChI 1.03 VHRGRCVQAFMJIZ-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 N2P "SYSTEMATIC NAME" ACDLabs 10.04 pentane-1,5-diamine N2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pentane-1,5-diamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N2P "Create component" 2002-05-23 EBI N2P "Modify descriptor" 2011-06-04 RCSB #