data_7Z9
#

_chem_comp.id                                   7Z9
_chem_comp.name                                 2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H12 N4 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Nolatrexed; 2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-02-23
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       284.336
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ?
_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       5X67
_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
7Z9  C15  C1   C  0  1  Y  N  N  34.981   9.586  10.988  -2.316  -0.269   0.296  C15  7Z9   1  
7Z9  C17  C2   C  0  1  Y  N  N  36.479   7.719  10.877  -4.316  -1.423  -0.324  C17  7Z9   2  
7Z9  C20  C3   C  0  1  Y  N  N  34.085   8.902  10.175  -1.973  -0.238  -1.056  C20  7Z9   3  
7Z9  C19  C4   C  0  1  Y  N  N  34.411   7.641   9.775  -2.827  -0.809  -1.977  C19  7Z9   4  
7Z9  C11  C5   C  0  1  N  N  N  37.289  12.617  10.636   1.292  -1.122   0.784  C11  7Z9   5  
7Z9  C16  C6   C  0  1  Y  N  N  36.207   8.991  11.337  -3.516  -0.880   0.660  C16  7Z9   6  
7Z9  C1   C7   C  0  1  N  N  N  34.523  10.877  14.503  -1.141   3.236   0.343  C1   7Z9   7  
7Z9  C2   C8   C  0  1  Y  N  N  35.776  11.516  14.024   0.051   2.358   0.061  C2   7Z9   8  
7Z9  C3   C9   C  0  1  Y  N  N  35.894  11.761  12.652   0.085   1.062   0.557  C3   7Z9   9  
7Z9  C4   C10  C  0  1  Y  N  N  37.097  12.338  12.124   1.199   0.254   0.289  C4   7Z9  10  
7Z9  C5   C11  C  0  1  Y  N  N  38.080  12.705  12.975   2.271   0.763  -0.480  C5   7Z9  11  
7Z9  C6   C12  C  0  1  Y  N  N  37.972  12.489  14.395   2.208   2.070  -0.964  C6   7Z9  12  
7Z9  C7   C13  C  0  1  Y  N  N  36.798  11.892  14.886   1.105   2.852  -0.690  C7   7Z9  13  
7Z9  N8   N1   N  0  1  N  N  N  39.273  13.294  12.476   3.339  -0.034  -0.728  N8   7Z9  14  
7Z9  C9   C14  C  0  1  N  N  N  39.447  13.532  11.126   3.398  -1.260  -0.273  C9   7Z9  15  
7Z9  N10  N2   N  0  1  N  N  N  38.444  13.118  10.191   2.406  -1.825   0.475  N10  7Z9  16  
7Z9  O12  O1   O  0  1  N  N  N  36.481  12.379   9.786   0.402  -1.613   1.455  O12  7Z9  17  
7Z9  N13  N3   N  0  1  N  N  N  40.582  14.129  10.551   4.509  -2.012  -0.562  N13  7Z9  18  
7Z9  S14  S1   S  0  1  N  N  N  34.549  11.189  11.596  -1.257   0.440   1.513  S14  7Z9  19  
7Z9  N18  N4   N  0  1  Y  N  N  35.590   7.072  10.110  -3.954  -1.378  -1.592  N18  7Z9  20  
7Z9  H1   H1   H  0  1  N  N  N  37.413   7.242  11.136  -5.247  -1.898  -0.051  H1   7Z9  21  
7Z9  H2   H2   H  0  1  N  N  N  33.155   9.358   9.868  -1.052   0.226  -1.378  H2   7Z9  22  
7Z9  H3   H3   H  0  1  N  N  N  33.709   7.082   9.175  -2.570  -0.790  -3.025  H3   7Z9  23  
7Z9  H4   H4   H  0  1  N  N  N  36.921   9.519  11.952  -3.814  -0.927   1.696  H4   7Z9  24  
7Z9  H5   H5   H  0  1  N  N  N  34.644   9.784  14.501  -1.882   3.108  -0.447  H5   7Z9  25  
7Z9  H6   H6   H  0  1  N  N  N  34.304  11.220  15.525  -1.580   2.955   1.300  H6   7Z9  26  
7Z9  H7   H7   H  0  1  N  N  N  33.692  11.155  13.838  -0.825   4.278   0.379  H7   7Z9  27  
7Z9  H8   H8   H  0  1  N  N  N  38.770  12.777  15.063   3.021   2.470  -1.551  H8   7Z9  28  
7Z9  H9   H9   H  0  1  N  N  N  36.689  11.724  15.947   1.062   3.862  -1.069  H9   7Z9  29  
7Z9  H10  H10  H  0  1  N  N  N  38.608  13.204   9.208   2.501  -2.738   0.788  H10  7Z9  30  
7Z9  H11  H11  H  0  1  N  N  N  41.344  14.417  11.131   5.227  -1.632  -1.092  H11  7Z9  31  
7Z9  H12  H12  H  0  1  N  N  N  40.628  14.265   9.561   4.576  -2.923  -0.236  H12  7Z9  32  
#   #
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
7Z9  C19  N18  DOUB  Y  N   1  
7Z9  C19  C20  SING  Y  N   2  
7Z9  O12  C11  DOUB  N  N   3  
7Z9  N18  C17  SING  Y  N   4  
7Z9  C20  C15  DOUB  Y  N   5  
7Z9  N10  C11  SING  N  N   6  
7Z9  N10  C9   SING  N  N   7  
7Z9  N13  C9   SING  N  N   8  
7Z9  C11  C4   SING  N  N   9  
7Z9  C17  C16  DOUB  Y  N  10  
7Z9  C15  C16  SING  Y  N  11  
7Z9  C15  S14  SING  N  N  12  
7Z9  C9   N8   DOUB  N  N  13  
7Z9  S14  C3   SING  N  N  14  
7Z9  C4   C3   DOUB  Y  N  15  
7Z9  C4   C5   SING  Y  N  16  
7Z9  N8   C5   SING  N  N  17  
7Z9  C3   C2   SING  Y  N  18  
7Z9  C5   C6   DOUB  Y  N  19  
7Z9  C2   C1   SING  N  N  20  
7Z9  C2   C7   DOUB  Y  N  21  
7Z9  C6   C7   SING  Y  N  22  
7Z9  C17  H1   SING  N  N  23  
7Z9  C20  H2   SING  N  N  24  
7Z9  C19  H3   SING  N  N  25  
7Z9  C16  H4   SING  N  N  26  
7Z9  C1   H5   SING  N  N  27  
7Z9  C1   H6   SING  N  N  28  
7Z9  C1   H7   SING  N  N  29  
7Z9  C6   H8   SING  N  N  30  
7Z9  C7   H9   SING  N  N  31  
7Z9  N10  H10  SING  N  N  32  
7Z9  N13  H11  SING  N  N  33  
7Z9  N13  H12  SING  N  N  34  
#   #
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
7Z9  InChI             InChI                 1.03   "InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)"  
7Z9  InChIKey          InChI                 1.03   XHWRWCSCBDLOLM-UHFFFAOYSA-N  
7Z9  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3"  
7Z9  SMILES            CACTVS                3.385  "Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3"  
7Z9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N"  
7Z9  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N"  
#
_pdbx_chem_comp_identifier.comp_id          7Z9
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3~{H}-quinazolin-4-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
7Z9  "Create component"  2017-02-23  PDBJ  
7Z9  "Initial release"   2017-06-28  RCSB  
7Z9  "Modify synonyms"   2021-03-13  RCSB  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  7Z9  Nolatrexed                                                PDB  ?  
2  7Z9  "2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one"  PDB  ?  
##
