data_9AH # _chem_comp.id 9AH _chem_comp.name "4-(dipropylamino)butanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-03 _chem_comp.pdbx_modified_date 2018-05-25 _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 168.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9AH _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 5NV0 _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 9AH N1 N1 N 0 1 N N N 22.679 -7.682 13.298 0.810 -0.007 -0.022 N1 9AH 1 9AH C2 C1 C 0 1 N N N 21.418 -8.286 13.742 -0.346 -0.741 0.510 C2 9AH 2 9AH C3 C2 C 0 1 N N N 21.684 -9.448 14.667 -1.634 -0.161 -0.079 C3 9AH 3 9AH C8 C3 C 0 1 N N N 22.438 -6.217 11.262 2.260 -1.904 -0.567 C8 9AH 4 9AH C9 C4 C 0 1 N N N 22.022 -6.273 9.808 3.517 -2.661 -0.133 C9 9AH 5 9AH C10 C5 C 0 1 N N N 22.821 -6.337 13.882 0.809 1.386 0.444 C10 9AH 6 9AH C11 C6 C 0 1 N N N 23.460 -6.403 15.257 1.761 2.214 -0.423 C11 9AH 7 9AH C12 C7 C 0 1 N N N 24.272 -5.151 15.503 1.668 3.686 -0.019 C12 9AH 8 9AH N6 N2 N 0 1 N N N 19.034 -9.953 16.811 -5.032 0.064 -0.529 N6 9AH 9 9AH C5 C8 C 0 1 N N N 19.690 -10.113 15.868 -4.076 -0.366 -0.092 C5 9AH 10 9AH C4 C9 C 0 1 N N N 20.495 -10.386 14.680 -2.838 -0.925 0.475 C4 9AH 11 9AH C7 C10 C 0 1 N N N 22.575 -7.626 11.821 2.068 -0.680 0.330 C7 9AH 12 9AH H2 H2 H 0 1 N N N 20.822 -7.530 14.274 -0.265 -1.794 0.239 H2 9AH 13 9AH H3 H3 H 0 1 N N N 20.859 -8.643 12.864 -0.369 -0.646 1.596 H3 9AH 14 9AH H4 H4 H 0 1 N N N 22.574 -9.993 14.319 -1.715 0.892 0.192 H4 9AH 15 9AH H5 H5 H 0 1 N N N 21.860 -9.070 15.685 -1.612 -0.256 -1.165 H5 9AH 16 9AH H6 H6 H 0 1 N N N 23.404 -5.697 11.344 2.369 -1.582 -1.603 H6 9AH 17 9AH H7 H7 H 0 1 N N N 21.677 -5.670 11.837 1.393 -2.559 -0.479 H7 9AH 18 9AH H8 H8 H 0 1 N N N 21.926 -5.251 9.414 3.654 -3.534 -0.772 H8 9AH 19 9AH H9 H9 H 0 1 N N N 22.782 -6.819 9.230 4.384 -2.007 -0.221 H9 9AH 20 9AH H10 H10 H 0 1 N N N 21.055 -6.791 9.723 3.408 -2.983 0.902 H10 9AH 21 9AH H11 H11 H 0 1 N N N 23.452 -5.723 13.222 -0.199 1.794 0.368 H11 9AH 22 9AH H12 H12 H 0 1 N N N 21.826 -5.877 13.970 1.139 1.422 1.482 H12 9AH 23 9AH H13 H13 H 0 1 N N N 22.674 -6.485 16.022 2.782 1.861 -0.279 H13 9AH 24 9AH H14 H14 H 0 1 N N N 24.118 -7.282 15.312 1.484 2.106 -1.471 H14 9AH 25 9AH H15 H15 H 0 1 N N N 24.733 -5.203 16.500 0.646 4.038 -0.162 H15 9AH 26 9AH H16 H16 H 0 1 N N N 25.059 -5.068 14.739 1.945 3.793 1.030 H16 9AH 27 9AH H17 H17 H 0 1 N N N 23.614 -4.271 15.449 2.346 4.276 -0.636 H17 9AH 28 9AH H18 H18 H 0 1 N N N 19.888 -10.225 13.777 -2.756 -1.977 0.204 H18 9AH 29 9AH H19 H19 H 0 1 N N N 20.847 -11.428 14.704 -2.860 -0.830 1.561 H19 9AH 30 9AH H20 H20 H 0 1 N N N 21.693 -8.207 11.514 2.900 0.009 0.188 H20 9AH 31 9AH H21 H21 H 0 1 N N N 23.480 -8.081 11.393 2.031 -0.996 1.373 H21 9AH 32 # 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 9AH C9 C8 SING N N 1 9AH C8 C7 SING N N 2 9AH C7 N1 SING N N 3 9AH N1 C2 SING N N 4 9AH N1 C10 SING N N 5 9AH C2 C3 SING N N 6 9AH C10 C11 SING N N 7 9AH C3 C4 SING N N 8 9AH C4 C5 SING N N 9 9AH C11 C12 SING N N 10 9AH C5 N6 TRIP N N 11 9AH C2 H2 SING N N 12 9AH C2 H3 SING N N 13 9AH C3 H4 SING N N 14 9AH C3 H5 SING N N 15 9AH C8 H6 SING N N 16 9AH C8 H7 SING N N 17 9AH C9 H8 SING N N 18 9AH C9 H9 SING N N 19 9AH C9 H10 SING N N 20 9AH C10 H11 SING N N 21 9AH C10 H12 SING N N 22 9AH C11 H13 SING N N 23 9AH C11 H14 SING N N 24 9AH C12 H15 SING N N 25 9AH C12 H16 SING N N 26 9AH C12 H17 SING N N 27 9AH C4 H18 SING N N 28 9AH C4 H19 SING N N 29 9AH C7 H20 SING N N 30 9AH C7 H21 SING N N 31 # 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 9AH InChI InChI 1.03 "InChI=1S/C10H20N2/c1-3-8-12(9-4-2)10-6-5-7-11/h3-6,8-10H2,1-2H3" 9AH InChIKey InChI 1.03 FLJPZKPNJVGMHO-UHFFFAOYSA-N 9AH SMILES_CANONICAL CACTVS 3.385 "CCCN(CCC)CCCC#N" 9AH SMILES CACTVS 3.385 "CCCN(CCC)CCCC#N" 9AH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN(CCC)CCCC#N" 9AH SMILES "OpenEye OEToolkits" 2.0.6 "CCCN(CCC)CCCC#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 9AH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(dipropylamino)butanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9AH "Create component" 2017-05-03 RCSB 9AH "Initial release" 2018-05-30 RCSB #