data_DIP # _chem_comp.id DIP _chem_comp.name DIPENTYLAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H23 N" _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 157.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DIP _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 1A1B _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 DIP N N N 0 1 N N N 42.265 -9.225 44.829 0.538 -0.020 0.000 N DIP 1 DIP C1 C1 C 0 1 N N N 43.499 -9.906 45.239 -0.338 0.003 1.178 C1 DIP 2 DIP C2 C2 C 0 1 N N N 43.563 -11.069 44.268 0.514 -0.019 2.448 C2 DIP 3 DIP C3 C3 C 0 1 N N N 44.680 -11.995 44.660 -0.398 0.005 3.676 C3 DIP 4 DIP C4 C4 C 0 1 N N N 45.102 -12.765 43.425 0.454 -0.017 4.946 C4 DIP 5 DIP C5 C5 C 0 1 N N N 43.970 -13.601 42.819 -0.458 0.006 6.174 C5 DIP 6 DIP "C1'" "C1'" C 0 1 N N N 41.024 -9.428 45.594 -0.338 0.003 -1.178 "C1'" DIP 7 DIP "C2'" "C2'" C 0 1 N N N 41.189 -8.777 46.982 0.514 -0.019 -2.448 "C2'" DIP 8 DIP "C3'" "C3'" C 0 1 N N N 41.017 -7.249 47.037 -0.398 0.005 -3.676 "C3'" DIP 9 DIP "C4'" "C4'" C 0 1 N N N 41.518 -6.854 48.399 0.454 -0.017 -4.946 "C4'" DIP 10 DIP "C5'" "C5'" C 0 1 N N N 41.547 -5.345 48.491 -0.458 0.006 -6.174 "C5'" DIP 11 DIP HN HN H 0 1 N N N 42.081 -9.450 43.851 1.047 0.850 0.000 HN DIP 12 DIP H11 1H1 H 0 1 N N N 44.407 -9.260 45.260 -0.990 -0.869 1.163 H11 DIP 13 DIP H12 2H1 H 0 1 N N N 43.544 -10.189 46.316 -0.943 0.910 1.163 H12 DIP 14 DIP H21 1H2 H 0 1 N N N 42.586 -11.600 44.184 1.167 0.853 2.464 H21 DIP 15 DIP H22 2H2 H 0 1 N N N 43.651 -10.728 43.210 1.119 -0.926 2.464 H22 DIP 16 DIP H31 1H3 H 0 1 N N N 45.529 -11.464 45.149 -1.051 -0.867 3.661 H31 DIP 17 DIP H32 2H3 H 0 1 N N N 44.410 -12.660 45.512 -1.003 0.911 3.661 H32 DIP 18 DIP H41 1H4 H 0 1 N N N 45.542 -12.081 42.662 1.106 0.854 4.961 H41 DIP 19 DIP H42 2H4 H 0 1 N N N 45.993 -13.399 43.638 1.059 -0.924 4.961 H42 DIP 20 DIP H51 1H5 H 0 1 N N N 44.280 -14.167 41.910 0.148 -0.009 7.079 H51 DIP 21 DIP H52 2H5 H 0 1 N N N 43.529 -14.284 43.581 -1.063 0.913 6.158 H52 DIP 22 DIP H53 3H5 H 0 1 N N N 43.078 -12.966 42.605 -1.111 -0.866 6.158 H53 DIP 23 DIP "H1'1" "1H1'" H 0 0 N N N 40.122 -9.056 45.052 -0.990 -0.869 -1.163 "H1'1" DIP 24 DIP "H1'2" "2H1'" H 0 0 N N N 40.732 -10.502 45.658 -0.943 0.910 -1.163 "H1'2" DIP 25 DIP "H2'1" "1H2'" H 0 0 N N N 40.498 -9.261 47.711 1.167 0.853 -2.464 "H2'1" DIP 26 DIP "H2'2" "2H2'" H 0 0 N N N 42.174 -9.062 47.418 1.119 -0.926 -2.464 "H2'2" DIP 27 DIP "H3'1" "1H3'" H 0 0 N N N 41.512 -6.707 46.197 -1.051 -0.867 -3.661 "H3'1" DIP 28 DIP "H3'2" "2H3'" H 0 0 N N N 39.980 -6.901 46.817 -1.003 0.911 -3.661 "H3'2" DIP 29 DIP "H4'1" "1H4'" H 0 0 N N N 40.925 -7.319 49.221 1.106 0.854 -4.961 "H4'1" DIP 30 DIP "H4'2" "2H4'" H 0 0 N N N 42.505 -7.313 48.639 1.059 -0.924 -4.961 "H4'2" DIP 31 DIP "H5'1" "1H5'" H 0 0 N N N 41.918 -5.052 49.500 0.148 -0.009 -7.079 "H5'1" DIP 32 DIP "H5'2" "2H5'" H 0 0 N N N 42.139 -4.880 47.668 -1.111 -0.866 -6.158 "H5'2" DIP 33 DIP "H5'3" "3H5'" H 0 0 N N N 40.560 -4.885 48.250 -1.063 0.913 -6.158 "H5'3" DIP 34 # 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 DIP N C1 SING N N 1 DIP N "C1'" SING N N 2 DIP N HN SING N N 3 DIP C1 C2 SING N N 4 DIP C1 H11 SING N N 5 DIP C1 H12 SING N N 6 DIP C2 C3 SING N N 7 DIP C2 H21 SING N N 8 DIP C2 H22 SING N N 9 DIP C3 C4 SING N N 10 DIP C3 H31 SING N N 11 DIP C3 H32 SING N N 12 DIP C4 C5 SING N N 13 DIP C4 H41 SING N N 14 DIP C4 H42 SING N N 15 DIP C5 H51 SING N N 16 DIP C5 H52 SING N N 17 DIP C5 H53 SING N N 18 DIP "C1'" "C2'" SING N N 19 DIP "C1'" "H1'1" SING N N 20 DIP "C1'" "H1'2" SING N N 21 DIP "C2'" "C3'" SING N N 22 DIP "C2'" "H2'1" SING N N 23 DIP "C2'" "H2'2" SING N N 24 DIP "C3'" "C4'" SING N N 25 DIP "C3'" "H3'1" SING N N 26 DIP "C3'" "H3'2" SING N N 27 DIP "C4'" "C5'" SING N N 28 DIP "C4'" "H4'1" SING N N 29 DIP "C4'" "H4'2" SING N N 30 DIP "C5'" "H5'1" SING N N 31 DIP "C5'" "H5'2" SING N N 32 DIP "C5'" "H5'3" SING N N 33 # 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 DIP SMILES ACDLabs 10.04 "N(CCCCC)CCCCC" DIP SMILES_CANONICAL CACTVS 3.341 CCCCCNCCCCC DIP SMILES CACTVS 3.341 CCCCCNCCCCC DIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCNCCCCC DIP SMILES "OpenEye OEToolkits" 1.5.0 CCCCCNCCCCC DIP InChI InChI 1.03 InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3 DIP InChIKey InChI 1.03 JACMPVXHEARCBO-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 DIP "SYSTEMATIC NAME" ACDLabs 10.04 N-pentylpentan-1-amine DIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-pentylpentan-1-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DIP "Create component" 1999-07-08 RCSB DIP "Modify descriptor" 2011-06-04 RCSB #