data_NNV # _chem_comp.id NNV _chem_comp.name "(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-24 _chem_comp.pdbx_modified_date 2013-08-02 _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 274.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NNV _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 4HMT _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 NNV C01 C01 C 0 1 N N N 16.361 -3.200 -6.416 2.727 2.067 -0.737 C01 NNV 1 NNV C02 C02 C 0 1 N N N 17.664 -2.929 -5.836 3.143 0.838 -1.499 C02 NNV 2 NNV C03 C03 C 0 1 N N R 18.341 -1.592 -6.071 2.730 -0.417 -0.733 C03 NNV 3 NNV C04 C04 C 0 1 N N N 17.542 -0.628 -6.882 1.266 -0.332 -0.362 C04 NNV 4 NNV N05 N05 N 0 1 N N N 18.049 0.698 -7.043 0.530 -1.453 -0.419 N05 NNV 5 NNV C06 C06 C 0 1 N N N 17.287 1.666 -7.764 -0.725 -1.490 -0.086 C06 NNV 6 NNV C07 C07 C 0 1 N N N 17.849 3.006 -7.930 -1.556 -2.678 -0.256 C07 NNV 7 NNV C08 C08 C 0 1 N N N 17.009 3.998 -8.573 -2.883 -2.562 -0.227 C08 NNV 8 NNV C09 C09 C 0 1 N N N 15.687 3.700 -9.084 -3.590 -1.257 -0.012 C09 NNV 9 NNV C10 C10 C 0 1 N N S 16.078 1.309 -8.379 -1.372 -0.243 0.486 C10 NNV 10 NNV C11 C11 C 0 1 N N R 15.351 2.270 -9.262 -2.674 -0.066 -0.295 C11 NNV 11 NNV C12 C12 C 0 1 N N N 15.528 1.836 -10.746 -3.354 1.207 0.141 C12 NNV 12 NNV O13 O13 O 0 1 N N N 14.778 2.355 -11.666 -2.843 1.906 0.984 O13 NNV 13 NNV O14 O14 O 0 1 N N N 16.362 0.944 -11.147 -4.526 1.563 -0.407 O14 NNV 14 NNV C15 C15 C 0 1 N N N 16.221 -0.888 -7.379 0.744 0.874 -0.011 C15 NNV 15 NNV C16 C16 C 0 1 N N N 15.573 -2.215 -7.161 1.596 2.071 -0.034 C16 NNV 16 NNV N17 N17 N 0 1 N N N 15.565 0.074 -8.056 -0.588 0.997 0.391 N17 NNV 17 NNV C18 C18 C 0 1 N N N 19.731 -1.744 -6.597 3.557 -0.533 0.522 C18 NNV 18 NNV O19 O19 O 0 1 N N N 20.603 -1.987 -5.705 4.893 -0.629 0.438 O19 NNV 19 NNV O20 O20 O 0 1 N N N 19.959 -1.678 -7.864 3.017 -0.540 1.603 O20 NNV 20 NNV H011 H011 H 0 0 N N N 15.947 -4.189 -6.290 3.351 2.948 -0.756 H011 NNV 21 NNV H022 H022 H 0 0 N N N 17.555 -3.042 -4.747 2.662 0.839 -2.477 H022 NNV 22 NNV H021 H021 H 0 0 N N N 18.348 -3.701 -6.218 4.225 0.840 -1.628 H021 NNV 23 NNV H031 H031 H 0 0 N N N 18.445 -1.134 -5.076 2.895 -1.294 -1.358 H031 NNV 24 NNV H071 H071 H 0 0 N N N 18.845 3.246 -7.589 -1.098 -3.644 -0.404 H071 NNV 25 NNV H081 H081 H 0 0 N N N 17.386 5.005 -8.675 -3.479 -3.453 -0.365 H081 NNV 26 NNV H092 H092 H 0 0 N N N 15.590 4.190 -10.064 -4.453 -1.207 -0.676 H092 NNV 27 NNV H091 H091 H 0 0 N N N 14.955 4.130 -8.385 -3.933 -1.204 1.021 H091 NNV 28 NNV H101 H101 H 0 0 N N N 16.614 0.887 -9.242 -1.609 -0.424 1.534 H101 NNV 29 NNV H111 H111 H 0 0 N N N 14.280 2.161 -9.037 -2.457 -0.018 -1.362 H111 NNV 30 NNV H1 H1 H 0 1 N N N 16.271 0.824 -12.085 -4.924 2.388 -0.096 H1 NNV 31 NNV H161 H161 H 0 0 N N N 14.582 -2.436 -7.530 1.301 2.955 0.511 H161 NNV 32 NNV H171 H171 H 0 0 N N N 14.741 0.261 -7.521 -0.978 1.860 0.599 H171 NNV 33 NNV H2 H2 H 0 1 N N N 21.450 -2.113 -6.116 5.381 -0.701 1.270 H2 NNV 34 # 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 NNV O13 C12 DOUB N N 1 NNV O14 C12 SING N N 2 NNV C12 C11 SING N N 3 NNV C11 C09 SING N N 4 NNV C11 C10 SING N N 5 NNV C09 C08 SING N N 6 NNV C08 C07 DOUB N N 7 NNV C10 N17 SING N N 8 NNV C10 C06 SING N N 9 NNV N17 C15 SING N N 10 NNV C07 C06 SING N N 11 NNV O20 C18 DOUB N N 12 NNV C06 N05 DOUB N N 13 NNV C15 C16 SING N N 14 NNV C15 C04 DOUB N N 15 NNV C16 C01 DOUB N N 16 NNV N05 C04 SING N N 17 NNV C04 C03 SING N N 18 NNV C18 C03 SING N N 19 NNV C18 O19 SING N N 20 NNV C01 C02 SING N N 21 NNV C03 C02 SING N N 22 NNV C01 H011 SING N N 23 NNV C02 H022 SING N N 24 NNV C02 H021 SING N N 25 NNV C03 H031 SING N N 26 NNV C07 H071 SING N N 27 NNV C08 H081 SING N N 28 NNV C09 H092 SING N N 29 NNV C09 H091 SING N N 30 NNV C10 H101 SING N N 31 NNV C11 H111 SING N N 32 NNV O14 H1 SING N N 33 NNV C16 H161 SING N N 34 NNV N17 H171 SING N N 35 NNV O19 H2 SING N N 36 # 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 NNV SMILES ACDLabs 12.01 "O=C(O)C3C=2N=C1C=CCC(C(=O)O)C1NC=2C=CC3" NNV InChI InChI 1.03 "InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1" NNV InChIKey InChI 1.03 FXTPBWZKMDQSSJ-XLDPMVHQSA-N NNV SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1CC=CC2=NC3=C(N[C@@H]12)C=CC[C@H]3C(O)=O" NNV SMILES CACTVS 3.370 "OC(=O)[CH]1CC=CC2=NC3=C(N[CH]12)C=CC[CH]3C(O)=O" NNV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C=CC2=NC3=C(C=CC[C@H]3C(=O)O)NC2[C@@H]1C(=O)O" NNV SMILES "OpenEye OEToolkits" 1.7.6 "C1C=CC2=NC3=C(C=CCC3C(=O)O)NC2C1C(=O)O" # 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 NNV "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid" NNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NNV "Create component" 2012-10-24 PDBJ NNV "Initial release" 2013-08-07 RCSB #