data_NI7 # _chem_comp.id NI7 _chem_comp.name "(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-08 _chem_comp.pdbx_modified_date 2012-01-27 _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 367.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NI7 _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 3QIH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NI7 C1 C1 C 0 1 N N S -15.656 20.044 -5.610 0.771 -1.465 -0.111 C1 NI7 1 NI7 C2 C2 C 0 1 N N S -17.003 19.495 -5.165 -0.773 -1.470 0.084 C2 NI7 2 NI7 N3 N3 N 0 1 N N N -18.007 19.914 -6.136 -1.289 -0.323 -0.642 N3 NI7 3 NI7 C5 C5 C 0 1 N N N -19.136 19.004 -6.339 -2.474 -0.402 -1.499 C5 NI7 4 NI7 C6 C6 C 0 1 Y N N -19.021 17.961 -7.440 -3.705 -0.098 -0.685 C6 NI7 5 NI7 C7 C7 C 0 1 Y N N -19.833 16.832 -7.355 -4.156 1.202 -0.575 C7 NI7 6 NI7 C8 C8 C 0 1 Y N N -19.800 15.831 -8.320 -5.289 1.482 0.175 C8 NI7 7 NI7 O9 O9 O 0 1 N N N -20.602 14.725 -8.194 -5.735 2.761 0.285 O9 NI7 8 NI7 C10 C10 C 0 1 Y N N -18.932 15.957 -9.400 -5.966 0.453 0.813 C10 NI7 9 NI7 C11 C11 C 0 1 Y N N -18.123 17.087 -9.498 -5.511 -0.847 0.700 C11 NI7 10 NI7 C12 C12 C 0 1 Y N N -18.158 18.091 -8.526 -4.385 -1.123 -0.052 C12 NI7 11 NI7 C13 C13 C 0 1 N N N -17.884 21.152 -6.623 -0.586 0.837 -0.465 C13 NI7 12 NI7 O14 O14 O 0 1 N N N -18.553 21.564 -7.555 -0.902 1.849 -1.054 O14 NI7 13 NI7 C15 C15 C 0 1 N N N -16.915 22.038 -5.973 0.587 0.830 0.476 C15 NI7 14 NI7 O16 O16 O 0 1 N N N -17.166 23.227 -5.845 0.901 1.833 1.083 O16 NI7 15 NI7 N17 N17 N 0 1 N N N -15.756 21.506 -5.583 1.290 -0.333 0.633 N17 NI7 16 NI7 C18 C18 C 0 1 N N N -14.525 22.254 -5.297 2.477 -0.427 1.486 C18 NI7 17 NI7 C19 C19 C 0 1 Y N N -14.336 22.822 -3.899 3.706 -0.111 0.674 C19 NI7 18 NI7 C20 C20 C 0 1 Y N N -13.128 23.457 -3.607 4.158 1.191 0.584 C20 NI7 19 NI7 C21 C21 C 0 1 Y N N -12.885 23.996 -2.349 5.290 1.482 -0.164 C21 NI7 20 NI7 O22 O22 O 0 1 N N N -11.692 24.608 -2.071 5.737 2.762 -0.253 O22 NI7 21 NI7 C23 C23 C 0 1 Y N N -13.867 23.897 -1.370 5.965 0.463 -0.821 C23 NI7 22 NI7 C24 C24 C 0 1 Y N N -15.078 23.272 -1.657 5.509 -0.838 -0.728 C24 NI7 23 NI7 C25 C25 C 0 1 Y N N -15.319 22.730 -2.920 4.384 -1.126 0.023 C25 NI7 24 NI7 C26 C26 C 0 1 N N N -16.718 18.001 -5.046 -1.117 -2.857 -0.461 C26 NI7 25 NI7 N27 N27 N 0 1 N N N -15.371 18.057 -4.464 -0.028 -3.721 0.076 N27 NI7 26 NI7 C28 C28 C 0 1 N N N -14.731 19.371 -4.598 1.155 -2.863 0.352 C28 NI7 27 NI7 H1 H1 H 0 1 N N N -15.292 19.839 -6.628 1.008 -1.350 -1.168 H1 NI7 28 NI7 H2 H2 H 0 1 N N N -17.419 19.853 -4.212 -1.024 -1.393 1.142 H2 NI7 29 NI7 H5 H5 H 0 1 N N N -19.274 18.455 -5.396 -2.386 0.322 -2.309 H5 NI7 30 NI7 H5A H5A H 0 1 N N N -20.007 19.629 -6.585 -2.553 -1.406 -1.917 H5A NI7 31 NI7 H7 H7 H 0 1 N N N -20.507 16.731 -6.517 -3.626 2.002 -1.072 H7 NI7 32 NI7 HO9 HO9 H 0 1 N N N -20.458 14.144 -8.931 -6.367 3.017 -0.401 HO9 NI7 33 NI7 H10 H10 H 0 1 N N N -18.886 15.186 -10.155 -6.848 0.668 1.398 H10 NI7 34 NI7 H11 H11 H 0 1 N N N -17.456 17.189 -10.341 -6.038 -1.648 1.197 H11 NI7 35 NI7 H12 H12 H 0 1 N N N -17.522 18.959 -8.616 -4.034 -2.140 -0.143 H12 NI7 36 NI7 H18 H18 H 0 1 N N N -13.688 21.562 -5.472 2.392 0.284 2.307 H18 NI7 37 NI7 H18A H18A H 0 0 N N N -14.508 23.109 -5.989 2.557 -1.438 1.887 H18A NI7 38 NI7 H20 H20 H 0 1 N N N -12.369 23.531 -4.372 3.631 1.982 1.096 H20 NI7 39 NI7 HO22 HO22 H 0 0 N N N -11.696 24.916 -1.172 6.371 3.006 0.435 HO22 NI7 40 NI7 H23 H23 H 0 1 N N N -13.691 24.305 -0.386 6.846 0.687 -1.404 H23 NI7 41 NI7 H24 H24 H 0 1 N N N -15.839 23.206 -0.894 6.034 -1.631 -1.239 H24 NI7 42 NI7 H25 H25 H 0 1 N N N -16.259 22.244 -3.135 4.032 -2.144 0.098 H25 NI7 43 NI7 H26 H26 H 0 1 N N N -17.441 17.476 -4.404 -2.087 -3.186 -0.088 H26 NI7 44 NI7 H26A H26A H 0 0 N N N -16.745 17.481 -6.015 -1.104 -2.855 -1.551 H26A NI7 45 NI7 HN27 HN27 H 0 0 N N N -15.443 17.843 -3.490 -0.327 -4.204 0.910 HN27 NI7 46 NI7 H28 H28 H 0 1 N N N -13.695 19.298 -4.961 2.018 -3.221 -0.208 H28 NI7 47 NI7 H28A H28A H 0 0 N N N -14.688 19.915 -3.643 1.374 -2.859 1.420 H28A NI7 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 NI7 C1 C2 SING N N 1 NI7 C1 N17 SING N N 2 NI7 C1 C28 SING N N 3 NI7 C2 N3 SING N N 4 NI7 C2 C26 SING N N 5 NI7 N3 C5 SING N N 6 NI7 N3 C13 SING N N 7 NI7 C5 C6 SING N N 8 NI7 C6 C7 DOUB Y N 9 NI7 C6 C12 SING Y N 10 NI7 C7 C8 SING Y N 11 NI7 C8 O9 SING N N 12 NI7 C8 C10 DOUB Y N 13 NI7 C10 C11 SING Y N 14 NI7 C11 C12 DOUB Y N 15 NI7 C13 O14 DOUB N N 16 NI7 C13 C15 SING N N 17 NI7 C15 O16 DOUB N N 18 NI7 C15 N17 SING N N 19 NI7 N17 C18 SING N N 20 NI7 C18 C19 SING N N 21 NI7 C19 C20 DOUB Y N 22 NI7 C19 C25 SING Y N 23 NI7 C20 C21 SING Y N 24 NI7 C21 O22 SING N N 25 NI7 C21 C23 DOUB Y N 26 NI7 C23 C24 SING Y N 27 NI7 C24 C25 DOUB Y N 28 NI7 C26 N27 SING N N 29 NI7 N27 C28 SING N N 30 NI7 C1 H1 SING N N 31 NI7 C2 H2 SING N N 32 NI7 C5 H5 SING N N 33 NI7 C5 H5A SING N N 34 NI7 C7 H7 SING N N 35 NI7 O9 HO9 SING N N 36 NI7 C10 H10 SING N N 37 NI7 C11 H11 SING N N 38 NI7 C12 H12 SING N N 39 NI7 C18 H18 SING N N 40 NI7 C18 H18A SING N N 41 NI7 C20 H20 SING N N 42 NI7 O22 HO22 SING N N 43 NI7 C23 H23 SING N N 44 NI7 C24 H24 SING N N 45 NI7 C25 H25 SING N N 46 NI7 C26 H26 SING N N 47 NI7 C26 H26A SING N N 48 NI7 N27 HN27 SING N N 49 NI7 C28 H28 SING N N 50 NI7 C28 H28A SING N N 51 # 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 NI7 SMILES ACDLabs 12.01 "O=C1C(=O)N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4" NI7 SMILES_CANONICAL CACTVS 3.370 "Oc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(O)c4)C(=O)C2=O)c1" NI7 SMILES CACTVS 3.370 "Oc1cccc(CN2[CH]3CNC[CH]3N(Cc4cccc(O)c4)C(=O)C2=O)c1" NI7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)O)CN2[C@H]3CNC[C@@H]3N(C(=O)C2=O)Cc4cccc(c4)O" NI7 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)O)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc(c4)O" NI7 InChI InChI 1.03 "InChI=1S/C20H21N3O4/c24-15-5-1-3-13(7-15)11-22-17-9-21-10-18(17)23(20(27)19(22)26)12-14-4-2-6-16(25)8-14/h1-8,17-18,21,24-25H,9-12H2/t17-,18-/m0/s1" NI7 InChIKey InChI 1.03 APIFWVNKKSBMAV-ROUUACIJSA-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 NI7 "SYSTEMATIC NAME" ACDLabs 12.01 "(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione" NI7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4aS,7aS)-1,4-bis[(3-hydroxyphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b]pyrazine-2,3-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 NI7 "Create component" 2011-02-08 PDBJ NI7 "Modify aromatic_flag" 2011-06-04 RCSB NI7 "Modify descriptor" 2011-06-04 RCSB #