data_JP7 # _chem_comp.id JP7 _chem_comp.name "(6aR,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-12 _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 260.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JP7 _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 5QG3 _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 JP7 C13 C1 C 0 1 N N N -54.871 29.258 -8.905 -2.586 1.520 -0.371 C13 JP7 1 JP7 C17 C2 C 0 1 N N N -51.914 31.171 -8.370 -3.399 -2.155 0.212 C17 JP7 2 JP7 C01 C3 C 0 1 N N N -58.577 31.098 -1.931 5.321 -1.714 -0.257 C01 JP7 3 JP7 C03 C4 C 0 1 Y N N -56.674 30.966 -3.262 3.472 -0.233 -0.056 C03 JP7 4 JP7 C04 C5 C 0 1 Y N N -55.431 31.471 -3.538 2.655 -1.354 -0.023 C04 JP7 5 JP7 C05 C6 C 0 1 Y N N -54.837 31.097 -4.688 1.287 -1.200 0.103 C05 JP7 6 JP7 C06 C7 C 0 1 Y N N -55.425 30.250 -5.529 0.733 0.059 0.195 C06 JP7 7 JP7 C07 C8 C 0 1 N N R -54.786 29.886 -6.770 -0.728 0.264 0.360 C07 JP7 8 JP7 C08 C9 C 0 1 N N R -55.792 29.489 -7.806 -1.063 1.584 -0.409 C08 JP7 9 JP7 C09 C10 C 0 1 N N N -56.530 28.388 -7.134 -0.365 2.686 0.359 C09 JP7 10 JP7 C11 C11 C 0 1 Y N N -56.645 29.744 -5.294 1.544 1.195 0.150 C11 JP7 11 JP7 C12 C12 C 0 1 Y N N -57.286 30.095 -4.153 2.920 1.033 0.030 C12 JP7 12 JP7 C18 C13 C 0 1 N N N -52.757 30.361 -9.255 -3.932 -0.771 -0.107 C18 JP7 13 JP7 N14 N1 N 0 1 N N N -53.970 30.288 -8.694 -2.885 0.066 -0.247 N14 JP7 14 JP7 N15 N2 N 0 1 N N N -53.967 30.759 -7.470 -1.687 -0.632 -0.262 N15 JP7 15 JP7 O02 O1 O 0 1 N N N -57.276 31.336 -2.113 4.818 -0.379 -0.174 O02 JP7 16 JP7 O10 O2 O 0 1 N N N -57.223 28.918 -6.121 1.046 2.459 0.201 O10 JP7 17 JP7 O19 O3 O 0 1 N N N -52.483 29.844 -10.327 -5.102 -0.469 -0.217 O19 JP7 18 JP7 C16 C14 C 0 1 N N N -52.643 31.124 -7.067 -1.903 -1.875 0.502 C16 JP7 19 JP7 H132 H1 H 0 0 N N N -55.371 29.348 -9.881 -2.970 2.064 0.493 H132 JP7 20 JP7 H131 H2 H 0 0 N N N -54.387 28.273 -8.830 -3.008 1.919 -1.293 H131 JP7 21 JP7 H172 H3 H 0 0 N N N -50.908 30.735 -8.275 -3.894 -2.569 1.091 H172 JP7 22 JP7 H171 H4 H 0 0 N N N -51.833 32.204 -8.739 -3.510 -2.823 -0.643 H171 JP7 23 JP7 H011 H5 H 0 0 N N N -58.883 31.469 -0.942 6.407 -1.688 -0.347 H011 JP7 24 JP7 H012 H6 H 0 0 N N N -59.157 31.613 -2.711 5.045 -2.263 0.643 H012 JP7 25 JP7 H013 H7 H 0 0 N N N -58.763 30.016 -1.991 4.896 -2.208 -1.130 H013 JP7 26 JP7 H041 H8 H 0 0 N N N -54.942 32.149 -2.854 3.085 -2.342 -0.094 H041 JP7 27 JP7 H051 H9 H 0 0 N N N -53.863 31.493 -4.933 0.649 -2.071 0.129 H051 JP7 28 JP7 H071 H10 H 0 0 N N N -54.195 28.982 -6.563 -0.966 0.382 1.417 H071 JP7 29 JP7 H081 H11 H 0 0 N N N -56.467 30.329 -8.026 -0.705 1.551 -1.438 H081 JP7 30 JP7 H091 H12 H 0 0 N N N -57.217 27.909 -7.847 -0.636 3.658 -0.054 H091 JP7 31 JP7 H092 H13 H 0 0 N N N -55.819 27.641 -6.751 -0.637 2.637 1.413 H092 JP7 32 JP7 H121 H14 H 0 0 N N N -58.268 29.699 -3.938 3.562 1.901 0.003 H121 JP7 33 JP7 H161 H15 H 0 0 N N N -52.209 30.369 -6.395 -1.735 -1.714 1.567 H161 JP7 34 JP7 H162 H16 H 0 0 N N N -52.634 32.105 -6.570 -1.274 -2.681 0.125 H162 JP7 35 # 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 JP7 O19 C18 DOUB N N 1 JP7 C18 N14 SING N N 2 JP7 C18 C17 SING N N 3 JP7 C13 N14 SING N N 4 JP7 C13 C08 SING N N 5 JP7 N14 N15 SING N N 6 JP7 C17 C16 SING N N 7 JP7 C08 C09 SING N N 8 JP7 C08 C07 SING N N 9 JP7 N15 C16 SING N N 10 JP7 N15 C07 SING N N 11 JP7 C09 O10 SING N N 12 JP7 C07 C06 SING N N 13 JP7 O10 C11 SING N N 14 JP7 C06 C11 DOUB Y N 15 JP7 C06 C05 SING Y N 16 JP7 C11 C12 SING Y N 17 JP7 C05 C04 DOUB Y N 18 JP7 C12 C03 DOUB Y N 19 JP7 C04 C03 SING Y N 20 JP7 C03 O02 SING N N 21 JP7 O02 C01 SING N N 22 JP7 C13 H132 SING N N 23 JP7 C13 H131 SING N N 24 JP7 C17 H172 SING N N 25 JP7 C17 H171 SING N N 26 JP7 C01 H011 SING N N 27 JP7 C01 H012 SING N N 28 JP7 C01 H013 SING N N 29 JP7 C04 H041 SING N N 30 JP7 C05 H051 SING N N 31 JP7 C07 H071 SING N N 32 JP7 C08 H081 SING N N 33 JP7 C09 H091 SING N N 34 JP7 C09 H092 SING N N 35 JP7 C12 H121 SING N N 36 JP7 C16 H161 SING N N 37 JP7 C16 H162 SING N N 38 # 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 JP7 SMILES ACDLabs 12.01 "C2N4C(CCN4C3c1ccc(OC)cc1OCC23)=O" JP7 InChI InChI 1.03 "InChI=1S/C14H16N2O3/c1-18-10-2-3-11-12(6-10)19-8-9-7-16-13(17)4-5-15(16)14(9)11/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-,14+/m0/s1" JP7 InChIKey InChI 1.03 RYDULTLYDAYDHF-LKFCYVNXSA-N JP7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2[C@H]3[C@H](COc2c1)CN4N3CCC4=O" JP7 SMILES CACTVS 3.385 "COc1ccc2[CH]3[CH](COc2c1)CN4N3CCC4=O" JP7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)OC[C@H]3[C@H]2N4CCC(=O)N4C3" JP7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)OCC3C2N4CCC(=O)N4C3" # 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 JP7 "SYSTEMATIC NAME" ACDLabs 12.01 "(6aR,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one" JP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},10~{R})-5-methoxy-8-oxa-12,16-diazatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5-trien-13-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 JP7 "Create component" 2018-09-12 RCSB JP7 "Initial release" 2018-10-10 RCSB #