data_NCM # _chem_comp.id NCM _chem_comp.name NORCAMPHOR _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 O" _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 110.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NCM _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 7CPP _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 NCM C1 C1 C 0 1 N N R 46.734 44.150 15.239 -0.877 -0.669 -0.155 C1 NCM 1 NCM C2 C2 C 0 1 N N N 45.213 43.857 15.030 0.033 0.028 -1.175 C2 NCM 2 NCM C3 C3 C 0 1 N N N 45.084 43.269 13.585 1.278 0.427 -0.397 C3 NCM 3 NCM C4 C4 C 0 1 N N S 46.576 43.283 13.127 1.023 -0.082 1.054 C4 NCM 4 NCM C5 C5 C 0 1 N N N 47.010 44.756 12.859 -0.082 0.868 1.608 C5 NCM 5 NCM C6 C6 C 0 1 N N N 47.111 45.357 14.299 -1.349 0.497 0.804 C6 NCM 6 NCM C7 C7 C 0 1 N N N 47.349 42.898 14.453 0.193 -1.380 0.751 C7 NCM 7 NCM O2 O2 O 0 1 N N N 44.280 44.325 15.669 -0.192 0.224 -2.346 O2 NCM 8 NCM H1 H1 H 0 1 N N N 47.037 44.326 16.297 -1.667 -1.300 -0.561 H1 NCM 9 NCM H31 1H3 H 0 1 N N N 44.568 42.282 13.512 2.160 -0.054 -0.819 H31 NCM 10 NCM H32 2H3 H 0 1 N N N 44.370 43.800 12.912 1.398 1.511 -0.402 H32 NCM 11 NCM H4 H4 H 0 1 N N N 46.751 42.638 12.234 1.906 -0.206 1.681 H4 NCM 12 NCM H51 1H5 H 0 1 N N N 47.932 44.865 12.242 -0.240 0.689 2.672 H51 NCM 13 NCM H52 2H5 H 0 1 N N N 46.344 45.319 12.164 0.188 1.909 1.433 H52 NCM 14 NCM H61 1H6 H 0 1 N N N 46.495 46.273 14.458 -2.133 0.141 1.473 H61 NCM 15 NCM H62 2H6 H 0 1 N N N 48.093 45.830 14.531 -1.699 1.354 0.229 H62 NCM 16 NCM H71 1H7 H 0 1 N N N 48.455 42.768 14.418 0.764 -2.128 0.202 H71 NCM 17 NCM H72 2H7 H 0 1 N N N 47.223 41.874 14.877 -0.248 -1.793 1.658 H72 NCM 18 # 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 NCM C1 C2 SING N N 1 NCM C1 C6 SING N N 2 NCM C1 C7 SING N N 3 NCM C1 H1 SING N N 4 NCM C2 C3 SING N N 5 NCM C2 O2 DOUB N N 6 NCM C3 C4 SING N N 7 NCM C3 H31 SING N N 8 NCM C3 H32 SING N N 9 NCM C4 C5 SING N N 10 NCM C4 C7 SING N N 11 NCM C4 H4 SING N N 12 NCM C5 C6 SING N N 13 NCM C5 H51 SING N N 14 NCM C5 H52 SING N N 15 NCM C6 H61 SING N N 16 NCM C6 H62 SING N N 17 NCM C7 H71 SING N N 18 NCM C7 H72 SING N N 19 # 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 NCM SMILES ACDLabs 10.04 O=C1CC2CC1CC2 NCM SMILES_CANONICAL CACTVS 3.341 "O=C1C[C@H]2CC[C@@H]1C2" NCM SMILES CACTVS 3.341 "O=C1C[CH]2CC[CH]1C2" NCM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H]2C[C@H]1CC2=O" NCM SMILES "OpenEye OEToolkits" 1.5.0 C1CC2CC1CC2=O NCM InChI InChI 1.03 "InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m0/s1" NCM InChIKey InChI 1.03 KPMKEVXVVHNIEY-NTSWFWBYSA-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 NCM "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,4S)-bicyclo[2.2.1]heptan-2-one" NCM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,4S)-bicyclo[2.2.1]heptan-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NCM "Create component" 1999-07-08 RCSB NCM "Modify descriptor" 2011-06-04 RCSB #