data_AOP # _chem_comp.id AOP _chem_comp.name PENTYLOXYAMINO-ACETALDEHYDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O2" _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 145.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOP _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 1B3A _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 AOP O1 O1 O 0 1 N N N 6.932 32.664 21.488 -0.250 0.597 -5.081 O1 AOP 1 AOP C1 C1 C 0 1 N N N 7.293 33.858 21.538 -0.282 -0.280 -4.253 C1 AOP 2 AOP C2 C2 C 0 1 N N N 8.750 34.323 21.451 0.548 -0.167 -3.001 C2 AOP 3 AOP N3 N3 N 0 1 N N N 9.764 33.547 21.374 -0.331 -0.186 -1.825 N3 AOP 4 AOP O4 O4 O 0 1 N N N 10.991 34.021 21.337 0.533 -0.073 -0.651 O4 AOP 5 AOP C5 C5 C 0 1 N N N 12.136 33.145 21.235 -0.321 -0.093 0.494 C5 AOP 6 AOP C6 C6 C 0 1 N N N 13.437 33.951 21.348 0.524 0.022 1.763 C6 AOP 7 AOP C7 C7 C 0 1 N N N 13.949 34.383 19.966 -0.390 0.001 2.989 C7 AOP 8 AOP C8 C8 C 0 1 N N N 15.467 34.512 19.970 0.456 0.117 4.259 C8 AOP 9 AOP C9 C9 C 0 1 N N N 16.145 33.163 19.818 -0.458 0.096 5.485 C9 AOP 10 AOP H1 H1 H 0 1 N N N 6.379 34.465 21.652 -0.907 -1.147 -4.409 H1 AOP 11 AOP H21 1H2 H 0 1 N N N 8.813 35.020 20.583 1.108 0.768 -3.020 H21 AOP 12 AOP H22 2H2 H 0 1 N N N 8.925 34.994 22.323 1.243 -1.005 -2.949 H22 AOP 13 AOP HN3 HN3 H 0 1 N N N 9.636 32.943 20.562 -0.749 -1.104 -1.791 HN3 AOP 14 AOP H51 1H5 H 0 1 N N N 12.093 32.317 21.981 -0.881 -1.028 0.514 H51 AOP 15 AOP H52 2H5 H 0 1 N N N 12.107 32.530 20.305 -1.016 0.745 0.443 H52 AOP 16 AOP H61 1H6 H 0 1 N N N 13.319 34.823 22.031 1.084 0.957 1.743 H61 AOP 17 AOP H62 2H6 H 0 1 N N N 14.216 33.391 21.916 1.219 -0.816 1.814 H62 AOP 18 AOP H71 1H7 H 0 1 N N N 13.594 33.697 19.161 -0.949 -0.933 3.010 H71 AOP 19 AOP H72 2H7 H 0 1 N N N 13.455 35.320 19.617 -1.084 0.840 2.939 H72 AOP 20 AOP H81 1H8 H 0 1 N N N 15.815 35.232 19.193 1.016 1.052 4.239 H81 AOP 21 AOP H82 2H8 H 0 1 N N N 15.827 35.048 20.879 1.150 -0.721 4.310 H82 AOP 22 AOP H91 1H9 H 0 1 N N N 17.256 33.257 19.820 0.144 0.178 6.390 H91 AOP 23 AOP H92 2H9 H 0 1 N N N 15.796 32.442 20.594 -1.153 0.935 5.434 H92 AOP 24 AOP H93 3H9 H 0 1 N N N 15.784 32.627 18.909 -1.018 -0.838 5.505 H93 AOP 25 # 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 AOP O1 C1 DOUB N N 1 AOP C1 C2 SING N N 2 AOP C1 H1 SING N N 3 AOP C2 N3 SING N N 4 AOP C2 H21 SING N N 5 AOP C2 H22 SING N N 6 AOP N3 O4 SING N N 7 AOP N3 HN3 SING N N 8 AOP O4 C5 SING N N 9 AOP C5 C6 SING N N 10 AOP C5 H51 SING N N 11 AOP C5 H52 SING N N 12 AOP C6 C7 SING N N 13 AOP C6 H61 SING N N 14 AOP C6 H62 SING N N 15 AOP C7 C8 SING N N 16 AOP C7 H71 SING N N 17 AOP C7 H72 SING N N 18 AOP C8 C9 SING N N 19 AOP C8 H81 SING N N 20 AOP C8 H82 SING N N 21 AOP C9 H91 SING N N 22 AOP C9 H92 SING N N 23 AOP C9 H93 SING N N 24 # 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 AOP SMILES ACDLabs 10.04 O=CCNOCCCCC AOP SMILES_CANONICAL CACTVS 3.341 CCCCCONCC=O AOP SMILES CACTVS 3.341 CCCCCONCC=O AOP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCONCC=O AOP SMILES "OpenEye OEToolkits" 1.5.0 CCCCCONCC=O AOP InChI InChI 1.03 InChI=1S/C7H15NO2/c1-2-3-4-7-10-8-5-6-9/h6,8H,2-5,7H2,1H3 AOP InChIKey InChI 1.03 PKNNPRVGISCRDL-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 AOP "SYSTEMATIC NAME" ACDLabs 10.04 "[(pentyloxy)amino]acetaldehyde" AOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(pentoxyamino)ethanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AOP "Create component" 1999-07-08 RCSB AOP "Modify descriptor" 2011-06-04 RCSB #