data_P7J # _chem_comp.id P7J _chem_comp.name "4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-02 _chem_comp.pdbx_modified_date 2020-01-31 _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 302.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P7J _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 6PZS _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 P7J C10 C1 C 0 1 Y N N -22.009 -4.165 18.032 2.363 0.069 1.335 C10 P7J 1 P7J C15 C2 C 0 1 N N N -17.985 0.300 18.765 -2.876 1.325 0.234 C15 P7J 2 P7J C17 C3 C 0 1 N N R -17.918 2.432 17.402 -5.377 1.250 0.188 C17 P7J 3 P7J C20 C4 C 0 1 N N N -18.277 1.611 16.108 -5.513 0.002 -0.701 C20 P7J 4 P7J C21 C5 C 0 1 N N N -18.764 2.469 14.993 -6.888 -0.677 -0.596 C21 P7J 5 P7J C22 C6 C 0 1 N N N -17.243 0.624 15.618 -5.088 0.186 -2.156 C22 P7J 6 P7J C01 C7 C 0 1 N N R -19.200 -0.093 17.826 -3.026 -0.160 -0.114 C01 P7J 7 P7J C02 C8 C 0 1 N N N -20.460 -0.361 18.588 -2.026 -0.973 0.725 C02 P7J 8 P7J C04 C9 C 0 1 N N N -22.569 -1.613 17.939 0.329 -1.372 1.122 C04 P7J 9 P7J C05 C10 C 0 1 Y N N -22.028 -2.908 18.658 1.720 -0.978 0.698 C05 P7J 10 P7J C06 C11 C 0 1 Y N N -21.575 -2.946 20.001 2.348 -1.663 -0.326 C06 P7J 11 P7J C07 C12 C 0 1 Y N N -21.117 -4.095 20.638 3.622 -1.307 -0.719 C07 P7J 12 P7J C08 C13 C 0 1 Y N N -21.100 -5.347 19.990 4.277 -0.252 -0.080 C08 P7J 13 P7J C09 C14 C 0 1 Y N N -21.563 -5.328 18.666 3.636 0.436 0.952 C09 P7J 14 P7J C11 C15 C 0 1 N N N -20.631 -6.567 20.650 5.642 0.134 -0.495 C11 P7J 15 P7J C16 C16 C 0 1 N N N -17.158 1.580 18.393 -4.142 2.093 -0.157 C16 P7J 16 P7J C18 C17 C 0 1 N N N -19.406 2.368 17.803 -5.065 0.263 1.331 C18 P7J 17 P7J C19 C18 C 0 1 N N R -19.499 1.087 16.914 -4.451 -0.618 0.224 C19 P7J 18 P7J N03 N1 N 0 1 N N N -21.699 -0.389 17.785 -0.656 -0.613 0.339 N03 P7J 19 P7J N13 N2 N 0 1 N N N -20.172 -6.580 21.979 6.271 1.153 0.123 N13 P7J 20 P7J O12 O1 O 0 1 N N N -20.620 -7.643 20.036 6.197 -0.467 -1.394 O12 P7J 21 P7J O14 O2 O 0 1 N N N -19.770 -7.777 22.488 7.579 1.523 -0.274 O14 P7J 22 P7J H1 H1 H 0 1 N N N -22.356 -4.236 17.012 1.865 0.604 2.131 H1 P7J 23 P7J H2 H2 H 0 1 N N N -18.388 0.452 19.777 -2.695 1.434 1.305 H2 P7J 24 P7J H3 H3 H 0 1 N N N -17.288 -0.551 18.773 -2.020 1.738 -0.308 H3 P7J 25 P7J H4 H4 H 0 1 N N N -17.517 3.440 17.219 -6.293 1.833 0.320 H4 P7J 26 P7J H5 H5 H 0 1 N N N -19.514 3.177 15.375 -7.257 -0.595 0.426 H5 P7J 27 P7J H6 H6 H 0 1 N N N -17.919 3.027 14.564 -7.587 -0.189 -1.275 H6 P7J 28 P7J H7 H7 H 0 1 N N N -19.219 1.837 14.216 -6.795 -1.730 -0.865 H7 P7J 29 P7J H8 H8 H 0 1 N N N -16.900 0.004 16.459 -4.833 -0.783 -2.586 H8 P7J 30 P7J H9 H9 H 0 1 N N N -17.688 -0.020 14.845 -5.908 0.629 -2.721 H9 P7J 31 P7J H10 H10 H 0 1 N N N -16.388 1.170 15.193 -4.220 0.843 -2.201 H10 P7J 32 P7J H11 H11 H 0 1 N N N -18.922 -0.972 17.225 -2.796 -0.325 -1.165 H11 P7J 33 P7J H12 H12 H 0 1 N N N -20.568 0.425 19.350 -2.175 -0.752 1.782 H12 P7J 34 P7J H13 H13 H 0 1 N N N -20.355 -1.338 19.082 -2.186 -2.037 0.551 H13 P7J 35 P7J H14 H14 H 0 1 N N N -23.461 -1.294 18.498 0.185 -2.439 0.950 H14 P7J 36 P7J H15 H15 H 0 1 N N N -21.586 -2.025 20.565 1.841 -2.479 -0.819 H15 P7J 37 P7J H16 H16 H 0 1 N N N -20.765 -4.026 21.657 4.112 -1.844 -1.518 H16 P7J 38 P7J H17 H17 H 0 1 N N N -21.575 -6.254 18.111 4.137 1.253 1.450 H17 P7J 39 P7J H18 H18 H 0 1 N N N -16.199 1.275 17.948 -4.180 3.026 0.427 H18 P7J 40 P7J H19 H19 H 0 1 N N N -16.969 2.166 19.304 -4.120 2.364 -1.207 H19 P7J 41 P7J H20 H20 H 0 1 N N N -20.015 3.216 17.456 -4.334 0.642 2.047 H20 P7J 42 P7J H21 H21 H 0 1 N N N -19.588 2.200 18.875 -5.939 -0.160 1.816 H21 P7J 43 P7J H22 H22 H 0 1 N N N -20.429 1.004 16.332 -4.546 -1.696 0.388 H22 P7J 44 P7J H23 H23 H 0 1 N N N -20.142 -5.744 22.528 5.828 1.633 0.841 H23 P7J 45 P7J H24 H24 H 0 1 N N N -19.863 -8.451 21.825 7.947 2.264 0.227 H24 P7J 46 P7J H25 H25 H 0 1 N N N -22.862 -1.918 16.924 0.196 -1.154 2.182 H25 P7J 47 P7J H26 H26 H 0 1 N N N -21.439 -0.319 16.822 -0.503 0.380 0.430 H26 P7J 48 # # 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 P7J C21 C20 SING N N 1 P7J C22 C20 SING N N 2 P7J C20 C19 SING N N 3 P7J C20 C17 SING N N 4 P7J C19 C18 SING N N 5 P7J C19 C01 SING N N 6 P7J C17 C18 SING N N 7 P7J C17 C16 SING N N 8 P7J N03 C04 SING N N 9 P7J N03 C02 SING N N 10 P7J C01 C02 SING N N 11 P7J C01 C15 SING N N 12 P7J C04 C05 SING N N 13 P7J C10 C05 DOUB Y N 14 P7J C10 C09 SING Y N 15 P7J C16 C15 SING N N 16 P7J C05 C06 SING Y N 17 P7J C09 C08 DOUB Y N 18 P7J C08 C07 SING Y N 19 P7J C08 C11 SING N N 20 P7J C06 C07 DOUB Y N 21 P7J O12 C11 DOUB N N 22 P7J C11 N13 SING N N 23 P7J N13 O14 SING N N 24 P7J C10 H1 SING N N 25 P7J C15 H2 SING N N 26 P7J C15 H3 SING N N 27 P7J C17 H4 SING N N 28 P7J C21 H5 SING N N 29 P7J C21 H6 SING N N 30 P7J C21 H7 SING N N 31 P7J C22 H8 SING N N 32 P7J C22 H9 SING N N 33 P7J C22 H10 SING N N 34 P7J C01 H11 SING N N 35 P7J C02 H12 SING N N 36 P7J C02 H13 SING N N 37 P7J C04 H14 SING N N 38 P7J C06 H15 SING N N 39 P7J C07 H16 SING N N 40 P7J C09 H17 SING N N 41 P7J C16 H18 SING N N 42 P7J C16 H19 SING N N 43 P7J C18 H20 SING N N 44 P7J C18 H21 SING N N 45 P7J C19 H22 SING N N 46 P7J N13 H23 SING N N 47 P7J O14 H24 SING N N 48 P7J C04 H25 SING N N 49 P7J N03 H26 SING N N 50 # # 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 P7J SMILES ACDLabs 12.01 "c3c(CNCC2CCC1CC2C1(C)C)ccc(C(NO)=O)c3" P7J InChI InChI 1.03 "InChI=1S/C18H26N2O2/c1-18(2)15-8-7-14(16(18)9-15)11-19-10-12-3-5-13(6-4-12)17(21)20-22/h3-6,14-16,19,22H,7-11H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1" P7J InChIKey InChI 1.03 JDQKGQWEIJPQSI-ARFHVFGLSA-N P7J SMILES_CANONICAL CACTVS 3.385 "CC1(C)[C@@H]2CC[C@@H](CNCc3ccc(cc3)C(=O)NO)[C@H]1C2" P7J SMILES CACTVS 3.385 "CC1(C)[CH]2CC[CH](CNCc3ccc(cc3)C(=O)NO)[CH]1C2" P7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@@H]2CC[C@H]([C@H]1C2)CNCc3ccc(cc3)C(=O)NO)C" P7J SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C2CCC(C1C2)CNCc3ccc(cc3)C(=O)NO)C" # # 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 P7J "SYSTEMATIC NAME" ACDLabs 12.01 "4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide" P7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[[(1~{R},2~{R},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-~{N}-oxidanyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P7J "Create component" 2019-08-02 RCSB P7J "Initial release" 2020-02-05 RCSB ##