data_LM7
#

_chem_comp.id                                   LM7
_chem_comp.name                                 "1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H9 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-04
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       299.238
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LM7
_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       6O5J
_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
LM7  O4   O1   O   0  1  N  N  N  -15.656  51.622  -11.484   3.310   0.196   2.501  O4   LM7   1  
LM7  N2   N1   N   1  1  N  N  N  -16.581  51.951  -12.260   3.695   0.207   1.345  N2   LM7   2  
LM7  O3   O2   O  -1  1  N  N  N  -16.536  53.109  -13.023   4.877   0.367   1.098  O3   LM7   3  
LM7  C6   C1   C   0  1  Y  N  N  -17.679  51.003  -12.328   2.727   0.021   0.241  C6   LM7   4  
LM7  C5   C2   C   0  1  Y  N  N  -18.683  50.998  -13.404   3.165   0.028  -1.075  C5   LM7   5  
LM7  O2   O3   O   0  1  N  N  N  -18.704  51.894  -14.388   4.485   0.207  -1.350  O2   LM7   6  
LM7  C4   C3   C   0  1  Y  N  N  -19.718  50.064  -13.342   2.259  -0.148  -2.110  C4   LM7   7  
LM7  C3   C4   C   0  1  Y  N  N  -19.805  49.077  -12.390   0.919  -0.330  -1.831  C3   LM7   8  
LM7  C7   C5   C   0  1  Y  N  N  -17.819  50.004  -11.361   1.388  -0.167   0.521  C7   LM7   9  
LM7  C2   C6   C   0  1  Y  N  N  -18.859  49.064  -11.339   0.479  -0.337  -0.515  C2   LM7  10  
LM7  N1   N2   N   0  1  N  N  N  -18.840  48.123  -10.297  -0.882  -0.521  -0.231  N1   LM7  11  
LM7  C1   C7   C   0  1  N  N  N  -18.288  46.848  -10.484  -1.361  -1.764  -0.046  C1   LM7  12  
LM7  O1   O4   O   0  1  N  N  N  -17.822  46.508  -11.600  -0.592  -2.702  -0.131  O1   LM7  13  
LM7  N    N3   N   0  1  N  N  N  -18.214  45.953   -9.482  -2.650  -2.013   0.229  N    LM7  14  
LM7  C8   C8   C   0  1  Y  N  N  -19.371  48.577   -9.017  -1.720   0.581  -0.138  C8   LM7  15  
LM7  C13  C9   C   0  1  Y  N  N  -19.255  47.613   -7.936  -3.081   0.373   0.149  C13  LM7  16  
LM7  C    C10  C   0  1  N  N  N  -18.628  46.308   -8.253  -3.551  -1.012   0.336  C    LM7  17  
LM7  O    O5   O   0  1  N  N  N  -18.498  45.447   -7.348  -4.718  -1.246   0.585  O    LM7  18  
LM7  C12  C11  C   0  1  Y  N  N  -19.721  48.057   -6.673  -3.947   1.460   0.248  C12  LM7  19  
LM7  C11  C12  C   0  1  Y  N  N  -20.274  49.294   -6.559  -3.458   2.736   0.063  C11  LM7  20  
LM7  C10  C13  C   0  1  Y  N  N  -20.395  50.241   -7.581  -2.116   2.940  -0.219  C10  LM7  21  
LM7  C9   C14  C   0  1  Y  N  N  -19.909  49.832   -8.823  -1.247   1.871  -0.320  C9   LM7  22  
LM7  H1   H1   H   0  1  N  N  N  -18.023  52.541  -14.243   4.740   1.132  -1.468  H1   LM7  23  
LM7  H2   H2   H   0  1  N  N  N  -20.498  50.120  -14.087   2.601  -0.142  -3.135  H2   LM7  24  
LM7  H3   H3   H   0  1  N  N  N  -20.580  48.327  -12.443   0.213  -0.466  -2.637  H3   LM7  25  
LM7  H4   H4   H   0  1  N  N  N  -17.077  49.953  -10.578   1.047  -0.176   1.546  H4   LM7  26  
LM7  H5   H5   H   0  1  N  N  N  -17.855  45.035   -9.649  -2.942  -2.929   0.354  H5   LM7  27  
LM7  H6   H6   H   0  1  N  N  N  -19.637  47.417   -5.807  -4.992   1.304   0.467  H6   LM7  28  
LM7  H7   H7   H   0  1  N  N  N  -20.656  49.571   -5.588  -4.124   3.582   0.139  H7   LM7  29  
LM7  H8   H8   H   0  1  N  N  N  -20.832  51.216   -7.421  -1.746   3.945  -0.362  H8   LM7  30  
LM7  H9   H9   H   0  1  N  N  N  -19.955  50.518   -9.656  -0.204   2.039  -0.539  H9   LM7  31  
#   #
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
LM7  O2   C5   SING  N  N   1  
LM7  C5   C4   DOUB  Y  N   2  
LM7  C5   C6   SING  Y  N   3  
LM7  C4   C3   SING  Y  N   4  
LM7  O3   N2   SING  N  N   5  
LM7  C3   C2   DOUB  Y  N   6  
LM7  C6   N2   SING  N  N   7  
LM7  C6   C7   DOUB  Y  N   8  
LM7  N2   O4   DOUB  N  N   9  
LM7  O1   C1   DOUB  N  N  10  
LM7  C7   C2   SING  Y  N  11  
LM7  C2   N1   SING  N  N  12  
LM7  C1   N1   SING  N  N  13  
LM7  C1   N    SING  N  N  14  
LM7  N1   C8   SING  N  N  15  
LM7  N    C    SING  N  N  16  
LM7  C8   C9   DOUB  Y  N  17  
LM7  C8   C13  SING  Y  N  18  
LM7  C9   C10  SING  Y  N  19  
LM7  C    C13  SING  N  N  20  
LM7  C    O    DOUB  N  N  21  
LM7  C13  C12  DOUB  Y  N  22  
LM7  C10  C11  DOUB  Y  N  23  
LM7  C12  C11  SING  Y  N  24  
LM7  O2   H1   SING  N  N  25  
LM7  C4   H2   SING  N  N  26  
LM7  C3   H3   SING  N  N  27  
LM7  C7   H4   SING  N  N  28  
LM7  N    H5   SING  N  N  29  
LM7  C12  H6   SING  N  N  30  
LM7  C11  H7   SING  N  N  31  
LM7  C10  H8   SING  N  N  32  
LM7  C9   H9   SING  N  N  33  
#   #
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
LM7  SMILES            ACDLabs               12.01  "O=[N+]([O-])c1cc(ccc1O)N3c2ccccc2C(NC3=O)=O"  
LM7  InChI             InChI                 1.03   "InChI=1S/C14H9N3O5/c18-12-6-5-8(7-11(12)17(21)22)16-10-4-2-1-3-9(10)13(19)15-14(16)20/h1-7,18H,(H,15,19,20)"  
LM7  InChIKey          InChI                 1.03   YVQCKIRAVMSRGN-UHFFFAOYSA-N  
LM7  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(cc1[N+]([O-])=O)N2C(=O)NC(=O)c3ccccc23"  
LM7  SMILES            CACTVS                3.385  "Oc1ccc(cc1[N+]([O-])=O)N2C(=O)NC(=O)c3ccccc23"  
LM7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)NC(=O)N2c3ccc(c(c3)[N+](=O)[O-])O"  
LM7  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)NC(=O)N2c3ccc(c(c3)[N+](=O)[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
LM7  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione"  
LM7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(3-nitro-4-oxidanyl-phenyl)quinazoline-2,4-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
LM7  "Create component"  2019-03-04  RCSB  
LM7  "Modify charge"     2019-03-25  RCSB  
LM7  "Initial release"   2019-06-26  RCSB  
##
