data_NGV
# 
_chem_comp.id                                    NGV 
_chem_comp.name                                  "METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TETRAHYDROTETRACENE-1-CARBOXYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H14 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         NOGALAVIKETONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        378.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NGV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1SJW 
_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 
NGV O17  O17  O 0 1 N N N 9.571  1.669  12.463 ? ? ? O17  NGV 1  
NGV C14  C14  C 0 1 N N N 9.697  2.082  13.600 ? ? ? C14  NGV 2  
NGV O16  O16  O 0 1 N N N 10.793 2.988  13.856 ? ? ? O16  NGV 3  
NGV C15  C15  C 0 1 N N N 11.610 3.530  12.816 ? ? ? C15  NGV 4  
NGV C10  C10  C 0 1 N N N 8.896  1.606  14.777 ? ? ? C10  NGV 5  
NGV C9   C9   C 0 1 N N N 8.884  2.360  15.956 ? ? ? C9   NGV 6  
NGV C13  C13  C 0 1 N N N 9.584  3.688  16.112 ? ? ? C13  NGV 7  
NGV C8   C8   C 0 1 N N N 8.188  1.896  17.067 ? ? ? C8   NGV 8  
NGV C19  C19  C 0 1 Y N N 8.229  0.366  14.750 ? ? ? C19  NGV 9  
NGV C20  C20  C 0 1 Y N N 7.521  -0.062 15.875 ? ? ? C20  NGV 10 
NGV C7   C7   C 0 1 N N N 7.516  0.687  17.048 ? ? ? C7   NGV 11 
NGV O22  O22  O 0 1 N N N 6.895  0.320  18.089 ? ? ? O22  NGV 12 
NGV C11  C11  C 0 1 Y N N 8.190  -0.447 13.597 ? ? ? C11  NGV 13 
NGV C18  C18  C 0 1 Y N N 7.478  -1.656 13.567 ? ? ? C18  NGV 14 
NGV C17  C17  C 0 1 Y N N 6.789  -2.127 14.685 ? ? ? C17  NGV 15 
NGV C5   C5   C 0 1 N N N 6.115  -3.357 14.632 ? ? ? C5   NGV 16 
NGV O20  O20  O 0 1 N N N 5.503  -3.764 15.658 ? ? ? O20  NGV 17 
NGV C6   C6   C 0 1 Y N N 6.807  -1.355 15.844 ? ? ? C6   NGV 18 
NGV O21  O21  O 0 1 N N N 6.171  -1.717 16.957 ? ? ? O21  NGV 19 
NGV C12  C12  C 0 1 N N N 7.462  -2.409 12.395 ? ? ? C12  NGV 20 
NGV O18  O18  O 0 1 N N N 8.123  -1.944 11.344 ? ? ? O18  NGV 21 
NGV C21  C21  C 0 1 Y N N 6.775  -3.617 12.329 ? ? ? C21  NGV 22 
NGV C1   C1   C 0 1 Y N N 6.762  -4.361 11.157 ? ? ? C1   NGV 23 
NGV C2   C2   C 0 1 Y N N 6.067  -5.560 11.112 ? ? ? C2   NGV 24 
NGV C3   C3   C 0 1 Y N N 5.389  -6.061 12.206 ? ? ? C3   NGV 25 
NGV C16  C16  C 0 1 Y N N 6.084  -4.102 13.445 ? ? ? C16  NGV 26 
NGV C4   C4   C 0 1 Y N N 5.389  -5.312 13.374 ? ? ? C4   NGV 27 
NGV O19  O19  O 0 1 N N N 4.727  -5.775 14.423 ? ? ? O19  NGV 28 
NGV H151 1H15 H 0 0 N N N 10.932 4.024  12.081 ? ? ? H151 NGV 29 
NGV H152 2H15 H 0 0 N N N 12.456 4.229  13.014 ? ? ? H152 NGV 30 
NGV H153 3H15 H 0 0 N N N 12.015 2.674  12.228 ? ? ? H153 NGV 31 
NGV H131 1H13 H 0 0 N N N 9.216  4.351  15.295 ? ? ? H131 NGV 32 
NGV H132 2H13 H 0 0 N N N 9.574  4.289  17.051 ? ? ? H132 NGV 33 
NGV H133 3H13 H 0 0 N N N 10.652 3.530  15.834 ? ? ? H133 NGV 34 
NGV H81  1H8  H 0 1 N N N 7.463  2.686  17.371 ? ? ? H81  NGV 35 
NGV H82  2H8  H 0 1 N N N 8.892  1.883  17.931 ? ? ? H82  NGV 36 
NGV H11  H11  H 0 1 N N N 8.733  -0.128 12.691 ? ? ? H11  NGV 37 
NGV H21  H21  H 0 1 N N N 5.712  -2.548 16.937 ? ? ? H21  NGV 38 
NGV H1   H1   H 0 1 N N N 7.302  -4.001 10.265 ? ? ? H1   NGV 39 
NGV H2   H2   H 0 1 N N N 6.053  -6.136 10.172 ? ? ? H2   NGV 40 
NGV H3   H3   H 0 1 N N N 4.864  -7.029 12.149 ? ? ? H3   NGV 41 
NGV H19  H19  H 0 1 N N N 4.727  -5.262 15.223 ? ? ? H19  NGV 42 
# 
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 
NGV O17 C14  DOUB N N 1  
NGV C14 O16  SING N N 2  
NGV C14 C10  SING N N 3  
NGV O16 C15  SING N N 4  
NGV C15 H151 SING N N 5  
NGV C15 H152 SING N N 6  
NGV C15 H153 SING N N 7  
NGV C10 C9   DOUB N N 8  
NGV C10 C19  SING N N 9  
NGV C9  C13  SING N N 10 
NGV C9  C8   SING N N 11 
NGV C13 H131 SING N N 12 
NGV C13 H132 SING N N 13 
NGV C13 H133 SING N N 14 
NGV C8  C7   SING N N 15 
NGV C8  H81  SING N N 16 
NGV C8  H82  SING N N 17 
NGV C19 C20  DOUB Y N 18 
NGV C19 C11  SING Y N 19 
NGV C20 C7   SING N N 20 
NGV C20 C6   SING Y N 21 
NGV C7  O22  DOUB N N 22 
NGV C11 C18  DOUB Y N 23 
NGV C11 H11  SING N N 24 
NGV C18 C17  SING Y N 25 
NGV C18 C12  SING N N 26 
NGV C17 C5   SING N N 27 
NGV C17 C6   DOUB Y N 28 
NGV C5  O20  DOUB N N 29 
NGV C5  C16  SING N N 30 
NGV C6  O21  SING N N 31 
NGV O21 H21  SING N N 32 
NGV C12 O18  DOUB N N 33 
NGV C12 C21  SING N N 34 
NGV C21 C1   DOUB Y N 35 
NGV C21 C16  SING Y N 36 
NGV C1  C2   SING Y N 37 
NGV C1  H1   SING N N 38 
NGV C2  C3   DOUB Y N 39 
NGV C2  H2   SING N N 40 
NGV C3  C4   SING Y N 41 
NGV C3  H3   SING N N 42 
NGV C16 C4   DOUB Y N 43 
NGV C4  O19  SING N N 44 
NGV O19 H19  SING N N 45 
# 
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 
NGV SMILES           ACDLabs              10.04 O=C1c4c(C(=O)c2c1cccc2O)c(O)c3c(C(=C(C)CC3=O)C(=O)OC)c4                                                                         
NGV InChI            InChI                1.02b InChI=1/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3 
NGV InChIKey         InChI                1.02b QHNJNOBWURJIEK-UHFFFAOYAQ                                                                                                       
NGV SMILES_CANONICAL CACTVS               3.341 COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12                                                                         
NGV SMILES           CACTVS               3.341 COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12                                                                         
NGV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC                                                                         
NGV SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC                                                                         
# 
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 
NGV "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate" 
NGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate"                 
# 
