data_AXM # _chem_comp.id AXM _chem_comp.name "N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Adamantane acetic acid hydroxamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 209.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXM _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 4HEV _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 AXM O28 O28 O 0 1 N N N -4.764 -4.402 21.848 1.970 -0.985 0.005 O28 AXM 1 AXM C27 C27 C 0 1 N N N -4.510 -5.165 22.767 2.294 0.184 0.004 C27 AXM 2 AXM N29 N29 N 0 1 N N N -3.940 -4.757 23.896 3.599 0.522 -0.000 N29 AXM 3 AXM O30 O30 O 0 1 N N N -3.822 -3.393 24.152 4.591 -0.488 -0.004 O30 AXM 4 AXM C26 C26 C 0 1 N N N -4.846 -6.635 22.657 1.237 1.258 0.002 C26 AXM 5 AXM C5 C5 C 0 1 N N N -3.958 -7.325 21.624 -0.149 0.610 0.001 C5 AXM 6 AXM C4 C4 C 0 1 N N N -2.579 -6.676 21.582 -0.307 -0.258 1.250 C4 AXM 7 AXM C3 C3 C 0 1 N N N -1.714 -7.370 20.536 -1.693 -0.906 1.249 C3 AXM 8 AXM C9 C9 C 0 1 N N N -3.803 -8.792 22.001 -1.222 1.701 -0.002 C9 AXM 9 AXM C1 C1 C 0 1 N N N -2.942 -9.508 20.963 -2.608 1.054 -0.003 C1 AXM 10 AXM C8 C8 C 0 1 N N N -3.602 -9.393 19.594 -2.763 0.183 -1.251 C8 AXM 11 AXM C2 C2 C 0 1 N N N -1.570 -8.843 20.903 -2.766 0.185 1.247 C2 AXM 12 AXM C6 C6 C 0 1 N N N -4.632 -7.237 20.262 -0.304 -0.260 -1.248 C6 AXM 13 AXM C7 C7 C 0 1 N N N -3.768 -7.925 19.212 -1.690 -0.908 -1.249 C7 AXM 14 AXM C10 C10 C 0 1 N N N -2.398 -7.253 19.178 -1.848 -1.776 0.001 C10 AXM 15 AXM H1 H1 H 0 1 N N N -3.598 -5.425 24.557 3.857 1.457 -0.001 H1 AXM 16 AXM H2 H2 H 0 1 N N N -4.122 -2.901 23.397 5.497 -0.149 -0.007 H2 AXM 17 AXM H3 H3 H 0 1 N N N -5.898 -6.742 22.355 1.348 1.878 0.891 H3 AXM 18 AXM H4 H4 H 0 1 N N N -4.696 -7.112 23.637 1.350 1.877 -0.889 H4 AXM 19 AXM H5 H5 H 0 1 N N N -2.102 -6.767 22.569 0.457 -1.035 1.252 H5 AXM 20 AXM H6 H6 H 0 1 N N N -2.684 -5.612 21.322 -0.197 0.362 2.140 H6 AXM 21 AXM H7 H7 H 0 1 N N N -0.722 -6.896 20.497 -1.806 -1.524 2.140 H7 AXM 22 AXM H8 H8 H 0 1 N N N -4.795 -9.265 22.041 -1.111 2.321 0.888 H8 AXM 23 AXM H9 H9 H 0 1 N N N -3.322 -8.866 22.987 -1.109 2.320 -0.892 H9 AXM 24 AXM H10 H10 H 0 1 N N N -2.832 -10.568 21.237 -3.372 1.831 -0.004 H10 AXM 25 AXM H11 H11 H 0 1 N N N -4.591 -9.875 19.625 -3.750 -0.278 -1.252 H11 AXM 26 AXM H12 H12 H 0 1 N N N -2.973 -9.895 18.844 -2.650 0.802 -2.142 H12 AXM 27 AXM H13 H13 H 0 1 N N N -0.954 -9.348 20.144 -3.753 -0.276 1.246 H13 AXM 28 AXM H14 H14 H 0 1 N N N -1.082 -8.927 21.886 -2.655 0.805 2.137 H14 AXM 29 AXM H15 H15 H 0 1 N N N -4.766 -6.180 19.989 -0.191 0.359 -2.138 H15 AXM 30 AXM H16 H16 H 0 1 N N N -5.614 -7.731 20.308 0.460 -1.037 -1.246 H16 AXM 31 AXM H17 H17 H 0 1 N N N -4.247 -7.848 18.225 -1.801 -1.528 -2.139 H17 AXM 32 AXM H18 H18 H 0 1 N N N -1.774 -7.741 18.415 -1.084 -2.553 0.002 H18 AXM 33 AXM H19 H19 H 0 1 N N N -2.522 -6.190 18.925 -2.836 -2.238 -0.000 H19 AXM 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 AXM C10 C7 SING N N 1 AXM C10 C3 SING N N 2 AXM C7 C8 SING N N 3 AXM C7 C6 SING N N 4 AXM C8 C1 SING N N 5 AXM C6 C5 SING N N 6 AXM C3 C2 SING N N 7 AXM C3 C4 SING N N 8 AXM C2 C1 SING N N 9 AXM C1 C9 SING N N 10 AXM C4 C5 SING N N 11 AXM C5 C9 SING N N 12 AXM C5 C26 SING N N 13 AXM O28 C27 DOUB N N 14 AXM C26 C27 SING N N 15 AXM C27 N29 SING N N 16 AXM N29 O30 SING N N 17 AXM N29 H1 SING N N 18 AXM O30 H2 SING N N 19 AXM C26 H3 SING N N 20 AXM C26 H4 SING N N 21 AXM C4 H5 SING N N 22 AXM C4 H6 SING N N 23 AXM C3 H7 SING N N 24 AXM C9 H8 SING N N 25 AXM C9 H9 SING N N 26 AXM C1 H10 SING N N 27 AXM C8 H11 SING N N 28 AXM C8 H12 SING N N 29 AXM C2 H13 SING N N 30 AXM C2 H14 SING N N 31 AXM C6 H15 SING N N 32 AXM C6 H16 SING N N 33 AXM C7 H17 SING N N 34 AXM C10 H18 SING N N 35 AXM C10 H19 SING N N 36 # # 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 AXM SMILES ACDLabs 12.01 "O=C(NO)CC13CC2CC(CC(C1)C2)C3" AXM InChI InChI 1.03 "InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)/t8-,9+,10-,12-" AXM InChIKey InChI 1.03 JKZCKUGJZBWOQO-GOCCLTDMSA-N AXM SMILES_CANONICAL CACTVS 3.370 "ONC(=O)CC12CC3CC(CC(C3)C1)C2" AXM SMILES CACTVS 3.370 "ONC(=O)CC12CC3CC(CC(C3)C1)C2" AXM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C2CC3CC1CC(C2)(C3)CC(=O)NO" AXM SMILES "OpenEye OEToolkits" 1.7.6 "C1C2CC3CC1CC(C2)(C3)CC(=O)NO" # # 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 AXM "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide" AXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1-adamantyl)-N-oxidanyl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AXM "Create component" 2012-10-05 RCSB AXM "Initial release" 2013-01-18 RCSB AXM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AXM _pdbx_chem_comp_synonyms.name "Adamantane acetic acid hydroxamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##