data_HYQ # _chem_comp.id HYQ _chem_comp.name "REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-28 _chem_comp.pdbx_modified_date 2021-03-13 _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 350.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HYQ _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 1XNN _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 HYQ C1 C1 C 0 1 N N S 29.931 0.808 4.339 -2.974 -1.043 0.812 C1 HYQ 1 HYQ C4 C4 C 0 1 N N N 29.206 2.066 4.692 -1.509 -0.904 1.164 C4 HYQ 2 HYQ O10 O10 O 0 1 N N N 29.577 2.770 5.627 -1.062 -0.808 2.287 O10 HYQ 3 HYQ N9 N9 N 0 1 N N N 28.164 2.256 3.853 -0.784 -0.904 0.039 N9 HYQ 4 HYQ C14 C14 C 0 1 Y N N 27.414 3.394 3.812 0.611 -0.790 0.036 C14 HYQ 5 HYQ C16 C16 C 0 1 Y N N 28.165 4.614 3.482 1.400 -1.918 0.097 C16 HYQ 6 HYQ C19 C19 C 0 1 Y N N 27.481 5.880 3.526 2.788 -1.816 0.096 C19 HYQ 7 HYQ C20 C20 C 0 1 Y N N 26.050 5.911 3.829 3.404 -0.603 0.035 C20 HYQ 8 HYQ N23 N23 N 1 1 N N N 25.479 7.130 3.778 4.882 -0.521 0.035 N23 HYQ 9 HYQ O26 O26 O -1 1 N N N 24.571 7.400 2.822 5.442 0.379 0.634 O26 HYQ 10 HYQ O25 O25 O 0 1 N N N 25.904 8.195 4.533 5.538 -1.352 -0.567 O25 HYQ 11 HYQ C17 C17 C 0 1 Y N N 25.243 4.733 4.097 2.635 0.572 -0.023 C17 HYQ 12 HYQ C21 C21 C 0 1 Y N N 23.797 4.785 4.327 3.243 1.837 -0.094 C21 HYQ 13 HYQ C24 C24 C 0 1 Y N N 23.040 3.544 4.561 2.467 2.954 -0.155 C24 HYQ 14 HYQ C22 C22 C 0 1 Y N N 23.724 2.241 4.581 1.077 2.863 -0.154 C22 HYQ 15 HYQ C18 C18 C 0 1 Y N N 25.187 2.164 4.373 0.454 1.654 -0.092 C18 HYQ 16 HYQ C15 C15 C 0 1 Y N N 25.966 3.380 4.104 1.221 0.480 -0.028 C15 HYQ 17 HYQ C6 C6 C 0 1 N N N 28.035 1.270 2.951 -1.504 -1.016 -1.085 C6 HYQ 18 HYQ O13 O13 O 0 1 N N N 27.155 1.116 2.108 -1.053 -1.019 -2.210 O13 HYQ 19 HYQ C2 C2 C 0 1 N N R 29.170 0.295 3.080 -2.970 -1.121 -0.727 C2 HYQ 20 HYQ C5 C5 C 0 1 N N N 28.621 -1.135 3.314 -3.721 0.114 -1.279 C5 HYQ 21 HYQ C12 C12 C 0 1 N N N 27.726 -1.142 4.565 -5.165 0.097 -0.772 C12 HYQ 22 HYQ C8 C8 C 0 1 N N N 28.473 -0.650 5.797 -5.169 0.150 0.756 C8 HYQ 23 HYQ C3 C3 C 0 1 N N N 29.918 -0.245 5.472 -3.729 0.206 1.270 C3 HYQ 24 HYQ C7 C7 C 0 1 N N N 30.556 -1.523 4.909 -3.037 1.453 0.716 C7 HYQ 25 HYQ C11 C11 C 0 1 N N N 29.801 -2.045 3.686 -3.031 1.396 -0.813 C11 HYQ 26 HYQ H1 H1 H 0 1 N N N 31.016 0.994 4.162 -3.402 -1.944 1.252 H1 HYQ 27 HYQ H16 H16 H 0 1 N N N 29.232 4.580 3.204 0.936 -2.892 0.146 H16 HYQ 28 HYQ H19 H19 H 0 1 N N N 28.043 6.809 3.331 3.387 -2.714 0.144 H19 HYQ 29 HYQ H21 H21 H 0 1 N N N 23.278 5.758 4.324 4.319 1.923 -0.095 H21 HYQ 30 HYQ H24 H24 H 0 1 N N N 21.950 3.591 4.723 2.937 3.925 -0.205 H24 HYQ 31 HYQ H22 H22 H 0 1 N N N 23.140 1.321 4.752 0.485 3.765 -0.204 H22 HYQ 32 HYQ H18 H18 H 0 1 N N N 25.702 1.190 4.419 -0.625 1.599 -0.093 H18 HYQ 33 HYQ H2 H2 H 0 1 N N N 29.816 0.237 2.173 -3.413 -2.047 -1.094 H2 HYQ 34 HYQ H5 H5 H 0 1 N N N 28.074 -1.464 2.400 -3.719 0.076 -2.369 H5 HYQ 35 HYQ H121 1H12 H 0 0 N N N 27.277 -2.148 4.737 -5.656 -0.818 -1.105 H121 HYQ 36 HYQ H122 2H12 H 0 0 N N N 26.790 -0.559 4.398 -5.699 0.961 -1.168 H122 HYQ 37 HYQ H81 1H8 H 0 1 N N N 28.439 -1.404 6.618 -5.661 -0.739 1.150 H81 HYQ 38 HYQ H82 2H8 H 0 1 N N N 27.923 0.181 6.298 -5.707 1.039 1.087 H82 HYQ 39 HYQ H3 H3 H 0 1 N N N 30.438 0.173 6.365 -3.733 0.249 2.359 H3 HYQ 40 HYQ H71 1H7 H 0 1 N N N 30.650 -2.309 5.694 -3.574 2.343 1.045 H71 HYQ 41 HYQ H72 2H7 H 0 1 N N N 31.637 -1.371 4.684 -2.011 1.492 1.082 H72 HYQ 42 HYQ H111 1H11 H 0 0 N N N 30.486 -2.196 2.820 -2.002 1.406 -1.172 H111 HYQ 43 HYQ H112 2H11 H 0 0 N N N 29.470 -3.100 3.833 -3.563 2.261 -1.210 H112 HYQ 44 # # 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 HYQ C1 C4 SING N N 1 HYQ C1 C2 SING N N 2 HYQ C1 C3 SING N N 3 HYQ C1 H1 SING N N 4 HYQ C4 O10 DOUB N N 5 HYQ C4 N9 SING N N 6 HYQ N9 C14 SING N N 7 HYQ N9 C6 SING N N 8 HYQ C14 C16 DOUB Y N 9 HYQ C14 C15 SING Y N 10 HYQ C16 C19 SING Y N 11 HYQ C16 H16 SING N N 12 HYQ C19 C20 DOUB Y N 13 HYQ C19 H19 SING N N 14 HYQ C20 N23 SING N N 15 HYQ C20 C17 SING Y N 16 HYQ N23 O26 SING N N 17 HYQ N23 O25 DOUB N N 18 HYQ C17 C21 DOUB Y N 19 HYQ C17 C15 SING Y N 20 HYQ C21 C24 SING Y N 21 HYQ C21 H21 SING N N 22 HYQ C24 C22 DOUB Y N 23 HYQ C24 H24 SING N N 24 HYQ C22 C18 SING Y N 25 HYQ C22 H22 SING N N 26 HYQ C18 C15 DOUB Y N 27 HYQ C18 H18 SING N N 28 HYQ C6 O13 DOUB N N 29 HYQ C6 C2 SING N N 30 HYQ C2 C5 SING N N 31 HYQ C2 H2 SING N N 32 HYQ C5 C12 SING N N 33 HYQ C5 C11 SING N N 34 HYQ C5 H5 SING N N 35 HYQ C12 C8 SING N N 36 HYQ C12 H121 SING N N 37 HYQ C12 H122 SING N N 38 HYQ C8 C3 SING N N 39 HYQ C8 H81 SING N N 40 HYQ C8 H82 SING N N 41 HYQ C3 C7 SING N N 42 HYQ C3 H3 SING N N 43 HYQ C7 C11 SING N N 44 HYQ C7 H71 SING N N 45 HYQ C7 H72 SING N N 46 HYQ C11 H111 SING N N 47 HYQ C11 H112 SING N N 48 # # 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 HYQ SMILES ACDLabs 10.04 "[O-][N+](=O)c2c1c(cccc1)c(cc2)N4C(=O)C5C3CCC(CC3)C5C4=O" HYQ SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)c1ccc(N2C(=O)[C@H]3C4CCC(CC4)[C@H]3C2=O)c5ccccc15" HYQ SMILES CACTVS 3.341 "[O-][N+](=O)c1ccc(N2C(=O)[CH]3C4CCC(CC4)[CH]3C2=O)c5ccccc15" HYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)[C@H]4C5CCC([C@H]4C3=O)CC5" HYQ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)C4C5CCC(C4C3=O)CC5" HYQ InChI InChI 1.03 "InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+" HYQ InChIKey InChI 1.03 DEJXHCDDTLTVNB-FRVJLOGJSA-N # _pdbx_chem_comp_identifier.comp_id HYQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(3aR,4R,7S,7aS)-2-(4-nitronaphthalen-1-yl)hexahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HYQ "Create component" 2004-10-28 RCSB HYQ "Modify descriptor" 2011-06-04 RCSB HYQ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HYQ _pdbx_chem_comp_synonyms.name "(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##