data_88W
#

_chem_comp.id                                   88W
_chem_comp.name                                 "N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            ?
_chem_comp.formula                              "C14 H18 N4 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-02-16
_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                       306.383
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    88W
_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       4AJL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
88W  C1    C1    C  0  1  N  N  N  13.739  -5.674  58.118   9.019   0.352  -0.009  C1    88W   1  
88W  C14   C14   C  0  1  Y  N  N   7.049   0.373  61.962  -3.949  -2.033  -0.501  C14   88W   2  
88W  C13   C13   C  0  1  Y  N  N   8.291   0.574  61.381  -2.647  -2.358  -0.274  C13   88W   3  
88W  C2    C2    C  0  1  N  N  N  14.859  -5.152  58.972   7.659   1.017  -0.230  C2    88W   4  
88W  C17   C17   C  0  1  Y  N  N   9.403  -0.115  63.421  -2.174  -0.110   0.431  C17   88W   5  
88W  C15   C15   C  0  1  Y  N  N   6.970  -0.069  63.285  -4.411  -0.722  -0.268  C15   88W   6  
88W  C12   C12   C  0  1  Y  N  N   9.465   0.303  62.090  -1.746  -1.403   0.194  C12   88W   7  
88W  C16   C16   C  0  1  Y  N  N   8.152  -0.288  63.998  -3.505   0.233   0.207  C16   88W   8  
88W  C19   C19   C  0  1  Y  N  N   6.063  -0.629  65.246  -5.815   1.032  -0.148  C19   88W   9  
88W  C9    C9    C  0  1  N  N  N  11.782  -0.435  61.533   0.571  -0.861   0.182  C9    88W  10  
88W  C4    C4    C  0  1  N  N  N  14.581  -2.893  59.915   5.302   0.414  -0.100  C4    88W  11  
88W  C21   C21   C  0  1  N  N  N   5.031  -0.879  66.296  -7.129   1.757  -0.279  C21   88W  12  
88W  C8    C8    C  0  1  N  N  N  12.937  -0.081  60.620   2.014  -1.270   0.329  C8    88W  13  
88W  C7    C7    C  0  1  N  N  N  14.249  -0.724  61.048   2.918  -0.080  -0.001  C7    88W  14  
88W  N20   N20   N  0  1  Y  N  N   5.800  -0.282  64.011  -5.643  -0.203  -0.433  N20   88W  15  
88W  N3    N3    N  0  1  N  N  N  14.387  -4.226  60.003   6.592   0.048   0.032  N3    88W  16  
88W  N11   N11   N  0  1  N  N  N  10.709   0.381  61.414  -0.410  -1.753   0.424  N11   88W  17  
88W  N6    N6    N  0  1  N  N  N  14.189  -2.182  60.994   4.320  -0.478   0.142  N6    88W  18  
88W  O10   O10   O  0  1  N  N  N  11.847  -1.377  62.323   0.293   0.270  -0.154  O10   88W  19  
88W  O5    O5    O  0  1  N  N  N  15.081  -2.363  58.918   5.023   1.548  -0.437  O5    88W  20  
88W  S18   S18   S  0  1  Y  N  N   7.772  -0.752  65.635  -4.369   1.756   0.398  S18   88W  21  
88W  H11C  H11C  H  0  0  N  N  N  14.144  -6.363  57.362   9.090   0.004   1.021  H11C  88W  22  
88W  H12C  H12C  H  0  0  N  N  N  13.015  -6.209  58.750   9.123  -0.496  -0.687  H12C  88W  23  
88W  H13C  H13C  H  0  0  N  N  N  13.238  -4.833  57.617   9.812   1.073  -0.205  H13C  88W  24  
88W  H21   H21   H  0  1  N  N  N  15.357  -6.002  59.461   7.555   1.865   0.447  H21   88W  25  
88W  H22   H22   H  0  1  N  N  N  15.580  -4.627  58.328   7.588   1.365  -1.261  H22   88W  26  
88W  H6    H6    H  0  1  N  N  N  13.842  -2.676  61.791   4.543  -1.383   0.411  H6    88W  27  
88W  H71C  H71C  H  0  0  N  N  N  14.475  -0.416  62.080   2.734   0.241  -1.026  H71C  88W  28  
88W  H72C  H72C  H  0  0  N  N  N  15.049  -0.377  60.378   2.701   0.741   0.682  H72C  88W  29  
88W  H81   H81   H  0  1  N  N  N  13.064   1.012  60.623   2.198  -1.592   1.355  H81   88W  30  
88W  H82   H82   H  0  1  N  N  N  12.696  -0.420  59.602   2.231  -2.092  -0.354  H82   88W  31  
88W  H11   H11   H  0  1  N  N  N  10.806   1.136  60.766  -0.191  -2.637   0.757  H11   88W  32  
88W  H13   H13   H  0  1  N  N  N   8.353   0.944  60.368  -2.308  -3.367  -0.458  H13   88W  33  
88W  H17   H17   H  0  1  N  N  N  10.304  -0.299  63.987  -1.478   0.632   0.794  H17   88W  34  
88W  H14   H14   H  0  1  N  N  N   6.148   0.557  61.396  -4.632  -2.785  -0.868  H14   88W  35  
88W  H3    H3    H  0  1  N  N  N  13.905  -4.593  60.799   6.815  -0.857   0.301  H3    88W  36  
88W  H211  H211  H  0  0  N  N  N   5.527  -1.126  67.246  -7.683   1.677   0.657  H211  88W  37  
88W  H212  H212  H  0  0  N  N  N   4.416   0.023  66.427  -6.944   2.808  -0.502  H212  88W  38  
88W  H213  H213  H  0  0  N  N  N   4.390  -1.718  65.988  -7.712   1.311  -1.085  H213  88W  39  
#   #
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
88W  C1   C2    SING  N  N   1  
88W  C2   N3    SING  N  N   2  
88W  N3   C4    SING  N  N   3  
88W  N3   H3    SING  N  N   4  
88W  C4   O5    DOUB  N  N   5  
88W  C4   N6    SING  N  N   6  
88W  N6   C7    SING  N  N   7  
88W  C7   C8    SING  N  N   8  
88W  C8   C9    SING  N  N   9  
88W  C9   O10   DOUB  N  N  10  
88W  C9   N11   SING  N  N  11  
88W  N11  C12   SING  N  N  12  
88W  C12  C13   SING  Y  N  13  
88W  C12  C17   DOUB  Y  N  14  
88W  C13  C14   DOUB  Y  N  15  
88W  C14  C15   SING  Y  N  16  
88W  C15  C16   DOUB  Y  N  17  
88W  C15  N20   SING  Y  N  18  
88W  C16  C17   SING  Y  N  19  
88W  C16  S18   SING  Y  N  20  
88W  S18  C19   SING  Y  N  21  
88W  C19  N20   DOUB  Y  N  22  
88W  C19  C21   SING  N  N  23  
88W  C1   H11C  SING  N  N  24  
88W  C1   H12C  SING  N  N  25  
88W  C1   H13C  SING  N  N  26  
88W  C2   H21   SING  N  N  27  
88W  C2   H22   SING  N  N  28  
88W  N6   H6    SING  N  N  29  
88W  C7   H71C  SING  N  N  30  
88W  C7   H72C  SING  N  N  31  
88W  C8   H81   SING  N  N  32  
88W  C8   H82   SING  N  N  33  
88W  N11  H11   SING  N  N  34  
88W  C13  H13   SING  N  N  35  
88W  C17  H17   SING  N  N  36  
88W  C14  H14   SING  N  N  37  
88W  C21  H211  SING  N  N  38  
88W  C21  H212  SING  N  N  39  
88W  C21  H213  SING  N  N  40  
#   #
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
88W  SMILES            ACDLabs               12.01  "O=C(NCC)NCCC(=O)Nc1ccc2nc(sc2c1)C"  
88W  InChI             InChI                 1.03   "InChI=1S/C14H18N4O2S/c1-3-15-14(20)16-7-6-13(19)18-10-4-5-11-12(8-10)21-9(2)17-11/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20)"  
88W  InChIKey          InChI                 1.03   FBTWWPKAGBUCIB-UHFFFAOYSA-N  
88W  SMILES_CANONICAL  CACTVS                3.385  "CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1"  
88W  SMILES            CACTVS                3.385  "CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1"  
88W  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CCNC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C"  
88W  SMILES            "OpenEye OEToolkits"  1.9.2  "CCNC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C"  
#   #
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
88W  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide"  
88W  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "3-(ethylcarbamoylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
88W  "Create component"   2012-02-16  EBI   
88W  "Modify descriptor"  2014-09-05  RCSB  
88W  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     88W
_pdbx_chem_comp_synonyms.name        "3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
