data_OO7
#

_chem_comp.id                                   OO7
_chem_comp.name                                 "N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H22 F3 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-02
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       485.458
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OO7
_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       6PL4
_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
OO7  C2   C1   C  0  1  N  N  N  16.633  -19.919  -24.746   3.509  -2.664  -1.552  C2   OO7   1  
OO7  C6   C2   C  0  1  Y  N  N  18.023  -21.547  -23.701   3.565  -0.540  -0.486  C6   OO7   2  
OO7  C7   C3   C  0  1  Y  N  N  18.901  -20.901  -22.832   4.803  -0.896   0.031  C7   OO7   3  
OO7  C8   C4   C  0  1  Y  N  N  19.348  -21.531  -21.682   5.488  -0.015   0.845  C8   OO7   4  
OO7  C12  C5   C  0  1  N  N  N  18.826  -24.297  -17.986   7.292   3.961   1.984  C12  OO7   5  
OO7  C15  C6   C  0  1  N  N  N  16.654  -23.478  -24.432   1.675   1.088  -0.743  C15  OO7   6  
OO7  C17  C7   C  0  1  N  N  N  16.529  -25.971  -24.554  -0.678   0.676  -0.262  C17  OO7   7  
OO7  C21  C8   C  0  1  Y  N  N  17.303  -29.195  -24.277  -4.084  -0.391   0.443  C21  OO7   8  
OO7  N22  N1   N  0  1  Y  N  N  17.045  -30.386  -24.833  -5.184   0.285   0.076  N22  OO7   9  
OO7  C23  C9   C  0  1  Y  N  N  15.839  -30.386  -25.344  -4.835   1.485  -0.353  C23  OO7  10  
OO7  C24  C10  C  0  1  Y  N  N  15.090  -31.365  -26.030  -5.576   2.581  -0.842  C24  OO7  11  
OO7  C27  C11  C  0  1  Y  N  N  13.304  -29.863  -26.212  -3.624   3.787  -1.115  C27  OO7  12  
OO7  C30  C12  C  0  1  Y  N  N  18.553  -28.884  -23.555  -4.050  -1.773   0.978  C30  OO7  13  
OO7  C31  C13  C  0  1  Y  N  N  19.723  -29.591  -23.843  -2.986  -2.618   0.667  C31  OO7  14  
OO7  C32  C14  C  0  1  Y  N  N  20.882  -29.319  -23.137  -2.959  -3.903   1.168  C32  OO7  15  
OO7  C33  C15  C  0  1  Y  N  N  20.871  -28.386  -22.111  -3.986  -4.354   1.978  C33  OO7  16  
OO7  C34  C16  C  0  1  Y  N  N  19.703  -27.719  -21.783  -5.045  -3.520   2.290  C34  OO7  17  
OO7  C35  C17  C  0  1  Y  N  N  18.547  -27.969  -22.489  -5.079  -2.231   1.800  C35  OO7  18  
OO7  F1   F1   F  0  1  N  N  N  15.604  -20.334  -23.906   4.735  -2.451  -2.189  F1   OO7  19  
OO7  F3   F2   F  0  1  N  N  N  16.141  -19.688  -26.017   2.679  -3.427  -2.381  F3   OO7  20  
OO7  F4   F3   F  0  1  N  N  N  17.235  -18.769  -24.264   3.720  -3.347  -0.349  F4   OO7  21  
OO7  O5   O1   O  0  1  N  N  N  17.607  -20.931  -24.841   2.886  -1.407  -1.283  O5   OO7  22  
OO7  C9   C18  C  0  1  Y  N  N  18.932  -22.821  -21.401   4.942   1.219   1.145  C9   OO7  23  
OO7  C10  C19  C  0  1  N  N  N  19.450  -23.492  -20.145   5.692   2.177   2.035  C10  OO7  24  
OO7  O11  O2   O  0  1  N  N  N  18.478  -23.488  -19.106   6.533   3.011   1.234  O11  OO7  25  
OO7  C13  C20  C  0  1  Y  N  N  18.059  -23.477  -22.275   3.709   1.576   0.631  C13  OO7  26  
OO7  C14  C21  C  0  1  Y  N  N  17.598  -22.840  -23.431   3.019   0.699  -0.184  C14  OO7  27  
OO7  N16  N2   N  0  1  N  N  N  16.186  -24.788  -24.006   0.615   0.467   0.055  N16  OO7  28  
OO7  O18  O3   O  0  1  N  N  N  17.305  -26.039  -25.485  -0.965   1.380  -1.211  O18  OO7  29  
OO7  N19  N3   N  0  1  N  N  N  15.970  -27.083  -24.019  -1.653   0.105   0.472  N19  OO7  30  
OO7  C20  C22  C  0  1  Y  N  N  16.186  -28.394  -24.454  -2.988   0.425   0.228  C20  OO7  31  
OO7  C25  C23  C  0  1  N  N  N  15.677  -32.732  -26.272  -7.076   2.491  -0.951  C25  OO7  32  
OO7  N26  N4   N  0  1  Y  N  N  13.863  -31.071  -26.419  -4.954   3.678  -1.201  N26  OO7  33  
OO7  C28  C24  C  0  1  Y  N  N  13.989  -28.887  -25.569  -2.866   2.769  -0.659  C28  OO7  34  
OO7  N29  N5   N  0  1  Y  N  N  15.266  -29.145  -25.121  -3.464   1.600  -0.266  N29  OO7  35  
OO7  H1   H1   H  0  1  N  N  N  19.236  -19.899  -23.058   5.229  -1.860  -0.203  H1   OO7  36  
OO7  H2   H2   H  0  1  N  N  N  20.018  -21.018  -21.008   6.451  -0.291   1.248  H2   OO7  37  
OO7  H3   H3   H  0  1  N  N  N  18.028  -24.241  -17.231   7.904   4.554   1.305  H3   OO7  38  
OO7  H4   H4   H  0  1  N  N  N  18.950  -25.340  -18.312   6.615   4.617   2.531  H4   OO7  39  
OO7  H5   H5   H  0  1  N  N  N  19.769  -23.934  -17.551   7.937   3.436   2.689  H5   OO7  40  
OO7  H6   H6   H  0  1  N  N  N  17.180  -23.587  -25.392   1.568   2.172  -0.710  H6   OO7  41  
OO7  H7   H7   H  0  1  N  N  N  15.783  -22.819  -24.564   1.599   0.747  -1.776  H7   OO7  42  
OO7  H8   H8   H  0  1  N  N  N  12.300  -29.671  -26.562  -3.147   4.705  -1.424  H8   OO7  43  
OO7  H9   H9   H  0  1  N  N  N  19.723  -30.347  -24.614  -2.184  -2.267   0.034  H9   OO7  44  
OO7  H10  H10  H  0  1  N  N  N  21.798  -29.835  -23.386  -2.135  -4.558   0.928  H10  OO7  45  
OO7  H11  H11  H  0  1  N  N  N  21.779  -28.178  -21.565  -3.961  -5.361   2.368  H11  OO7  46  
OO7  H12  H12  H  0  1  N  N  N  19.698  -27.003  -20.974  -5.844  -3.878   2.922  H12  OO7  47  
OO7  H13  H13  H  0  1  N  N  N  17.633  -27.460  -22.222  -5.904  -1.579   2.048  H13  OO7  48  
OO7  H14  H14  H  0  1  N  N  N  19.715  -24.533  -20.381   4.981   2.797   2.582  H14  OO7  49  
OO7  H15  H15  H  0  1  N  N  N  20.345  -22.955  -19.798   6.303   1.615   2.741  H15  OO7  50  
OO7  H16  H16  H  0  1  N  N  N  17.738  -24.484  -22.055   3.285   2.540   0.868  H16  OO7  51  
OO7  H17  H17  H  0  1  N  N  N  15.550  -24.813  -23.234   0.844  -0.094   0.812  H17  OO7  52  
OO7  H18  H18  H  0  1  N  N  N  15.349  -26.955  -23.246  -1.426  -0.528   1.171  H18  OO7  53  
OO7  H19  H19  H  0  1  N  N  N  14.938  -33.363  -26.788  -7.529   2.835  -0.021  H19  OO7  54  
OO7  H20  H20  H  0  1  N  N  N  16.579  -32.639  -26.895  -7.418   3.118  -1.775  H20  OO7  55  
OO7  H21  H21  H  0  1  N  N  N  15.943  -33.192  -25.309  -7.366   1.457  -1.136  H21  OO7  56  
OO7  H22  H22  H  0  1  N  N  N  13.539  -27.918  -25.409  -1.793   2.875  -0.604  H22  OO7  57  
#   #
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
OO7  N26  C27  SING  Y  N   1  
OO7  N26  C24  DOUB  Y  N   2  
OO7  C25  C24  SING  N  N   3  
OO7  C27  C28  DOUB  Y  N   4  
OO7  C24  C23  SING  Y  N   5  
OO7  F3   C2   SING  N  N   6  
OO7  C28  N29  SING  Y  N   7  
OO7  O18  C17  DOUB  N  N   8  
OO7  C23  N29  SING  Y  N   9  
OO7  C23  N22  DOUB  Y  N  10  
OO7  N29  C20  SING  Y  N  11  
OO7  O5   C2   SING  N  N  12  
OO7  O5   C6   SING  N  N  13  
OO7  N22  C21  SING  Y  N  14  
OO7  C2   F4   SING  N  N  15  
OO7  C2   F1   SING  N  N  16  
OO7  C17  N19  SING  N  N  17  
OO7  C17  N16  SING  N  N  18  
OO7  C20  C21  DOUB  Y  N  19  
OO7  C20  N19  SING  N  N  20  
OO7  C15  N16  SING  N  N  21  
OO7  C15  C14  SING  N  N  22  
OO7  C21  C30  SING  N  N  23  
OO7  C31  C30  DOUB  Y  N  24  
OO7  C31  C32  SING  Y  N  25  
OO7  C6   C14  DOUB  Y  N  26  
OO7  C6   C7   SING  Y  N  27  
OO7  C30  C35  SING  Y  N  28  
OO7  C14  C13  SING  Y  N  29  
OO7  C32  C33  DOUB  Y  N  30  
OO7  C7   C8   DOUB  Y  N  31  
OO7  C35  C34  DOUB  Y  N  32  
OO7  C13  C9   DOUB  Y  N  33  
OO7  C33  C34  SING  Y  N  34  
OO7  C8   C9   SING  Y  N  35  
OO7  C9   C10  SING  N  N  36  
OO7  C10  O11  SING  N  N  37  
OO7  O11  C12  SING  N  N  38  
OO7  C7   H1   SING  N  N  39  
OO7  C8   H2   SING  N  N  40  
OO7  C12  H3   SING  N  N  41  
OO7  C12  H4   SING  N  N  42  
OO7  C12  H5   SING  N  N  43  
OO7  C15  H6   SING  N  N  44  
OO7  C15  H7   SING  N  N  45  
OO7  C27  H8   SING  N  N  46  
OO7  C31  H9   SING  N  N  47  
OO7  C32  H10  SING  N  N  48  
OO7  C33  H11  SING  N  N  49  
OO7  C34  H12  SING  N  N  50  
OO7  C35  H13  SING  N  N  51  
OO7  C10  H14  SING  N  N  52  
OO7  C10  H15  SING  N  N  53  
OO7  C13  H16  SING  N  N  54  
OO7  N16  H17  SING  N  N  55  
OO7  N19  H18  SING  N  N  56  
OO7  C25  H19  SING  N  N  57  
OO7  C25  H20  SING  N  N  58  
OO7  C25  H21  SING  N  N  59  
OO7  C28  H22  SING  N  N  60  
#   #
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
OO7  SMILES            ACDLabs               12.01  "C(F)(F)(F)Oc4c(CNC(Nc2c(c1ccccc1)nc3n2ccnc3C)=O)cc(cc4)COC"  
OO7  InChI             InChI                 1.03   "InChI=1S/C24H22F3N5O3/c1-15-21-30-20(17-6-4-3-5-7-17)22(32(21)11-10-28-15)31-23(33)29-13-18-12-16(14-34-2)8-9-19(18)35-24(25,26)27/h3-12H,13-14H2,1-2H3,(H2,29,31,33)"  
OO7  InChIKey          InChI                 1.03   KNZNJSNITSGMNY-UHFFFAOYSA-N  
OO7  SMILES_CANONICAL  CACTVS                3.385  "COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3nc2c4ccccc4)c1"  
OO7  SMILES            CACTVS                3.385  "COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3nc2c4ccccc4)c1"  
OO7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c2nc(c(n2ccn1)NC(=O)NCc3cc(ccc3OC(F)(F)F)COC)c4ccccc4"  
OO7  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c2nc(c(n2ccn1)NC(=O)NCc3cc(ccc3OC(F)(F)F)COC)c4ccccc4"  
#   #
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
OO7  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea"  
OO7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[[5-(methoxymethyl)-2-(trifluoromethyloxy)phenyl]methyl]-3-(8-methyl-2-phenyl-imidazo[1,2-a]pyrazin-3-yl)urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OO7  "Create component"  2019-07-02  RCSB  
OO7  "Initial release"   2020-07-01  RCSB  
##
