data_JK7 # _chem_comp.id JK7 _chem_comp.name "N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 259.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JK7 _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 5QFQ _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 JK7 C10 C1 C 0 1 N N N 24.149 -10.831 -3.599 4.440 0.051 0.765 C10 JK7 1 JK7 C13 C2 C 0 1 N N R 19.182 -7.746 0.240 -2.440 -1.296 0.290 C13 JK7 2 JK7 C15 C3 C 0 1 Y N N 21.285 -7.422 1.826 -3.037 1.102 1.297 C15 JK7 3 JK7 C17 C4 C 0 1 Y N N 23.352 -7.320 0.520 -2.234 2.938 -0.023 C17 JK7 4 JK7 O01 O1 O 0 1 N N N 17.448 -9.245 -0.613 -0.823 -3.095 0.752 O01 JK7 5 JK7 C02 C5 C 0 1 N N S 18.852 -9.189 -0.306 -0.966 -1.679 0.631 C02 JK7 6 JK7 C03 C6 C 0 1 N N S 19.758 -9.213 -1.679 -0.195 -1.149 -0.607 C03 JK7 7 JK7 N04 N1 N 0 1 N N N 20.748 -10.281 -1.739 0.772 -0.117 -0.223 N04 JK7 8 JK7 C05 C7 C 0 1 N N N 21.810 -10.214 -2.647 2.042 -0.459 0.069 C05 JK7 9 JK7 O06 O2 O 0 1 N N N 21.880 -9.232 -3.390 2.386 -1.621 0.013 O06 JK7 10 JK7 C07 C8 C 0 1 N N N 22.896 -11.299 -2.769 3.036 0.602 0.464 C07 JK7 11 JK7 C08 C9 C 0 1 N N N 23.856 -11.360 -1.520 3.666 1.334 -0.733 C08 JK7 12 JK7 C09 C10 C 0 1 N N N 25.082 -11.245 -2.446 4.996 1.287 0.038 C09 JK7 13 JK7 C11 C11 C 0 1 N N S 20.309 -7.783 -1.618 -1.341 -0.541 -1.474 C11 JK7 14 JK7 O12 O3 O 0 1 N N N 19.192 -7.033 -1.022 -2.457 -1.472 -1.169 O12 JK7 15 JK7 C14 C12 C 0 1 Y N N 20.611 -7.582 0.637 -2.495 0.224 0.392 C14 JK7 16 JK7 C16 C13 C 0 1 Y N N 22.687 -7.292 1.730 -2.906 2.466 1.089 C16 JK7 17 JK7 C18 C14 C 0 1 Y N N 22.665 -7.479 -0.687 -1.669 2.049 -0.924 C18 JK7 18 JK7 C19 C15 C 0 1 Y N N 21.309 -7.598 -0.567 -1.804 0.699 -0.718 C19 JK7 19 JK7 H101 H1 H 0 0 N N N 24.307 -11.398 -4.528 4.681 0.024 1.827 H101 JK7 20 JK7 H102 H2 H 0 0 N N N 24.162 -9.754 -3.820 4.658 -0.889 0.257 H102 JK7 21 JK7 H131 H3 H 0 0 N N N 18.454 -7.385 0.982 -3.208 -1.835 0.845 H131 JK7 22 JK7 H151 H4 H 0 0 N N N 20.772 -7.397 2.776 -3.562 0.733 2.165 H151 JK7 23 JK7 H171 H5 H 0 0 N N N 24.427 -7.217 0.506 -2.134 4.002 -0.181 H171 JK7 24 JK7 H011 H6 H 0 0 N N N 16.946 -9.230 0.194 -1.357 -3.486 1.458 H011 JK7 25 JK7 H021 H7 H 0 0 N N N 19.185 -9.971 0.392 -0.636 -1.178 1.541 H021 JK7 26 JK7 H031 H8 H 0 0 N N N 19.068 -9.293 -2.532 0.298 -1.967 -1.132 H031 JK7 27 JK7 H041 H9 H 0 0 N N N 20.667 -11.067 -1.127 0.497 0.812 -0.178 H041 JK7 28 JK7 H071 H10 H 0 0 N N N 22.512 -12.284 -3.074 2.656 1.272 1.236 H071 JK7 29 JK7 H082 H11 H 0 0 N N N 23.740 -10.516 -0.824 3.672 0.745 -1.651 H082 JK7 30 JK7 H081 H12 H 0 0 N N N 23.804 -12.306 -0.961 3.280 2.342 -0.881 H081 JK7 31 JK7 H092 H13 H 0 0 N N N 25.613 -12.194 -2.613 5.152 2.145 0.692 H092 JK7 32 JK7 H091 H14 H 0 0 N N N 25.803 -10.469 -2.147 5.858 1.071 -0.593 H091 JK7 33 JK7 H111 H15 H 0 0 N N N 20.621 -7.405 -2.603 -1.111 -0.404 -2.531 H111 JK7 34 JK7 H161 H16 H 0 0 N N N 23.261 -7.166 2.636 -3.345 3.162 1.789 H161 JK7 35 JK7 H181 H17 H 0 0 N N N 23.168 -7.506 -1.642 -1.131 2.417 -1.785 H181 JK7 36 # 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 JK7 C10 C07 SING N N 1 JK7 C10 C09 SING N N 2 JK7 O06 C05 DOUB N N 3 JK7 C07 C05 SING N N 4 JK7 C07 C08 SING N N 5 JK7 C05 N04 SING N N 6 JK7 C09 C08 SING N N 7 JK7 N04 C03 SING N N 8 JK7 C03 C11 SING N N 9 JK7 C03 C02 SING N N 10 JK7 C11 O12 SING N N 11 JK7 C11 C19 SING N N 12 JK7 O12 C13 SING N N 13 JK7 C18 C19 DOUB Y N 14 JK7 C18 C17 SING Y N 15 JK7 O01 C02 SING N N 16 JK7 C19 C14 SING Y N 17 JK7 C02 C13 SING N N 18 JK7 C13 C14 SING N N 19 JK7 C17 C16 DOUB Y N 20 JK7 C14 C15 DOUB Y N 21 JK7 C16 C15 SING Y N 22 JK7 C10 H101 SING N N 23 JK7 C10 H102 SING N N 24 JK7 C13 H131 SING N N 25 JK7 C15 H151 SING N N 26 JK7 C17 H171 SING N N 27 JK7 O01 H011 SING N N 28 JK7 C02 H021 SING N N 29 JK7 C03 H031 SING N N 30 JK7 N04 H041 SING N N 31 JK7 C07 H071 SING N N 32 JK7 C08 H082 SING N N 33 JK7 C08 H081 SING N N 34 JK7 C09 H092 SING N N 35 JK7 C09 H091 SING N N 36 JK7 C11 H111 SING N N 37 JK7 C16 H161 SING N N 38 JK7 C18 H181 SING N N 39 # 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 JK7 SMILES ACDLabs 12.01 "C4C(C(NC1C(C2c3ccccc3C1O2)O)=O)CC4" JK7 InChI InChI 1.03 "InChI=1S/C15H17NO3/c17-12-11(16-15(18)8-4-3-5-8)13-9-6-1-2-7-10(9)14(12)19-13/h1-2,6-8,11-14,17H,3-5H2,(H,16,18)/t11-,12-,13-,14+/m0/s1" JK7 InChIKey InChI 1.03 NITMPJPGMLLPTI-XDQVBPFNSA-N JK7 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](NC(=O)C2CCC2)[C@H]3O[C@@H]1c4ccccc34" JK7 SMILES CACTVS 3.385 "O[CH]1[CH](NC(=O)C2CCC2)[CH]3O[CH]1c4ccccc34" JK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)[C@H]3[C@H]([C@@H]([C@@H]2O3)O)NC(=O)C4CCC4" JK7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C3C(C(C2O3)O)NC(=O)C4CCC4" # 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 JK7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide" JK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-9-yl]cyclobutanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JK7 "Create component" 2018-09-11 RCSB JK7 "Initial release" 2018-10-10 RCSB #