data_HPN # _chem_comp.id HPN _chem_comp.name HEPTANAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-13 _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 129.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HPN _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 1NWW _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 HPN N1 N1 N 0 1 N N N 15.679 23.049 12.076 0.535 0.000 -3.960 N1 HPN 1 HPN C1 C1 C 0 1 N N N 15.373 23.628 11.017 -0.082 0.000 -2.762 C1 HPN 2 HPN O1 O1 O 0 1 N N N 14.300 24.285 10.924 -1.294 0.000 -2.706 O1 HPN 3 HPN C2 C2 C 0 1 N N N 16.309 23.542 9.908 0.730 0.000 -1.494 C2 HPN 4 HPN C3 C3 C 0 1 N N N 15.819 22.414 9.049 -0.208 0.000 -0.286 C3 HPN 5 HPN C4 C4 C 0 1 N N N 16.638 22.543 7.789 0.618 0.000 1.001 C4 HPN 6 HPN C5 C5 C 0 1 N N N 16.750 21.204 7.134 -0.320 0.000 2.209 C5 HPN 7 HPN C6 C6 C 0 1 N N N 17.016 21.230 5.644 0.505 0.000 3.497 C6 HPN 8 HPN C7 C7 C 0 1 N N N 18.095 20.290 5.171 -0.433 0.000 4.705 C7 HPN 9 HPN HN11 1HN1 H 0 0 N N N 15.022 23.109 12.854 0.012 0.000 -4.776 HN11 HPN 10 HPN HN12 2HN1 H 0 0 N N N 16.546 22.517 12.151 1.504 0.000 -4.005 HN12 HPN 11 HPN H21 1H2 H 0 1 N N N 16.435 24.501 9.355 1.359 0.890 -1.465 H21 HPN 12 HPN H22 2H2 H 0 1 N N N 17.371 23.431 10.227 1.359 -0.890 -1.465 H22 HPN 13 HPN H31 1H3 H 0 1 N N N 15.872 21.410 9.532 -0.836 -0.890 -0.314 H31 HPN 14 HPN H32 2H3 H 0 1 N N N 14.716 22.406 8.883 -0.836 0.890 -0.314 H32 HPN 15 HPN H41 1H4 H 0 1 N N N 16.232 23.318 7.098 1.246 0.890 1.030 H41 HPN 16 HPN H42 2H4 H 0 1 N N N 17.634 23.005 7.978 1.246 -0.890 1.030 H42 HPN 17 HPN H51 1H5 H 0 1 N N N 17.524 20.589 7.649 -0.949 -0.890 2.181 H51 HPN 18 HPN H52 2H5 H 0 1 N N N 15.840 20.595 7.349 -0.949 0.890 2.181 H52 HPN 19 HPN H61 1H6 H 0 1 N N N 16.071 21.044 5.081 1.133 0.890 3.526 H61 HPN 20 HPN H62 2H6 H 0 1 N N N 17.239 22.270 5.311 1.133 -0.890 3.526 H62 HPN 21 HPN H71 1H7 H 0 1 N N N 18.290 20.309 4.073 0.154 0.000 5.623 H71 HPN 22 HPN H72 2H7 H 0 1 N N N 19.039 20.475 5.733 -1.062 0.890 4.677 H72 HPN 23 HPN H73 3H7 H 0 1 N N N 17.871 19.249 5.503 -1.062 -0.890 4.677 H73 HPN 24 # 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 HPN N1 C1 SING N N 1 HPN N1 HN11 SING N N 2 HPN N1 HN12 SING N N 3 HPN C1 O1 DOUB N N 4 HPN C1 C2 SING N N 5 HPN C2 C3 SING N N 6 HPN C2 H21 SING N N 7 HPN C2 H22 SING N N 8 HPN C3 C4 SING N N 9 HPN C3 H31 SING N N 10 HPN C3 H32 SING N N 11 HPN C4 C5 SING N N 12 HPN C4 H41 SING N N 13 HPN C4 H42 SING N N 14 HPN C5 C6 SING N N 15 HPN C5 H51 SING N N 16 HPN C5 H52 SING N N 17 HPN C6 C7 SING N N 18 HPN C6 H61 SING N N 19 HPN C6 H62 SING N N 20 HPN C7 H71 SING N N 21 HPN C7 H72 SING N N 22 HPN C7 H73 SING N N 23 # 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 HPN SMILES ACDLabs 10.04 "O=C(N)CCCCCC" HPN SMILES_CANONICAL CACTVS 3.341 "CCCCCCC(N)=O" HPN SMILES CACTVS 3.341 "CCCCCCC(N)=O" HPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCC(=O)N" HPN SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCC(=O)N" HPN InChI InChI 1.03 "InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)" HPN InChIKey InChI 1.03 AEDIXYWIVPYNBI-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 HPN "SYSTEMATIC NAME" ACDLabs 10.04 heptanamide HPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 heptanamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HPN "Create component" 2003-02-13 RCSB HPN "Modify descriptor" 2011-06-04 RCSB #