data_U6V
#

_chem_comp.id                                   U6V
_chem_comp.name                                 "N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H35 F N4 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-29
_chem_comp.pdbx_modified_date                   2020-06-19
_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                       526.666
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U6V
_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       6WQ7
_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
U6V  C11   C1   C  0  1  N  N  N  -24.393   8.331  11.781   0.636  -1.877  -1.771  C11   U6V   1  
U6V  C21   C2   C  0  1  Y  N  N  -16.893   8.482  13.487   5.254   5.821  -1.142  C21   U6V   2  
U6V  C22   C3   C  0  1  Y  N  N  -15.985   7.422  13.568   4.194   6.664  -0.865  C22   U6V   3  
U6V  C24   C4   C  0  1  Y  N  N  -17.604   5.962  12.497   3.180   4.952   0.466  C24   U6V   4  
U6V  C25   C5   C  0  1  N  N  N  -20.461   4.081   8.389   4.971  -1.434   1.212  C25   U6V   5  
U6V  N37   N1   N  0  1  N  N  N  -26.423  -0.238  16.096  -7.788   0.005   1.762  N37   U6V   6  
U6V  C01   C6   C  0  1  Y  N  N  -24.962   2.591  15.746  -5.478   0.007  -0.933  C01   U6V   7  
U6V  C02   C7   C  0  1  Y  N  N  -24.395   3.689  15.119  -4.161  -0.164  -1.318  C02   U6V   8  
U6V  C03   C8   C  0  1  Y  N  N  -25.178   4.713  14.692  -3.158   0.547  -0.686  C03   U6V   9  
U6V  C04   C9   C  0  1  Y  N  N  -26.554   4.668  14.867  -3.472   1.428   0.332  C04   U6V  10  
U6V  C05   C10  C  0  1  Y  N  N  -27.144   3.575  15.508  -4.789   1.598   0.717  C05   U6V  11  
U6V  C06   C11  C  0  1  Y  N  N  -26.320   2.539  15.950  -5.792   0.887   0.085  C06   U6V  12  
U6V  C07   C12  C  0  1  N  N  N  -24.456   5.946  13.970  -1.723   0.362  -1.106  C07   U6V  13  
U6V  C08   C13  C  0  1  N  N  N  -24.771   5.872  12.477  -1.092  -0.763  -0.284  C08   U6V  14  
U6V  C10   C14  C  0  1  N  N  N  -22.815   6.545  10.883   1.281  -0.250  -0.076  C10   U6V  15  
U6V  C13   C15  C  0  1  N  N  N  -22.366   5.057  10.788   2.724  -0.512  -0.422  C13   U6V  16  
U6V  C14   C16  C  0  1  Y  N  N  -23.508   9.303  12.647   0.798  -3.263  -1.203  C14   U6V  17  
U6V  C16   C17  C  0  1  N  N  N  -19.954   6.017  10.511   3.561   1.750  -0.209  C16   U6V  18  
U6V  C17   C18  C  0  1  N  N  N  -20.517   3.705   9.882   4.959  -0.123   0.424  C17   U6V  19  
U6V  C18   C19  C  0  1  N  N  N  -19.903   6.858  11.793   4.260   2.712   0.755  C18   U6V  20  
U6V  C19   C20  C  0  1  Y  N  N  -18.493   7.018  12.410   4.235   4.105   0.180  C19   U6V  21  
U6V  C20   C21  C  0  1  Y  N  N  -18.142   8.280  12.911   5.275   4.542  -0.619  C20   U6V  22  
U6V  C23   C22  C  0  1  Y  N  N  -16.329   6.173  13.084   3.157   6.229  -0.061  C23   U6V  23  
U6V  C26   C23  C  0  1  N  N  N  -21.777   4.321   7.708   6.416  -1.902   1.400  C26   U6V  24  
U6V  C28   C24  C  0  1  Y  N  N  -22.568   8.895  13.557  -0.312  -4.065  -1.011  C28   U6V  25  
U6V  C29   C25  C  0  1  Y  N  N  -21.849   9.839  14.279  -0.165  -5.337  -0.490  C29   U6V  26  
U6V  C30   C26  C  0  1  Y  N  N  -22.092  11.217  14.074   1.095  -5.808  -0.162  C30   U6V  27  
U6V  C31   C27  C  0  1  Y  N  N  -23.034  11.622  13.164   2.206  -5.004  -0.355  C31   U6V  28  
U6V  C32   C28  C  0  1  Y  N  N  -23.745  10.684  12.447   2.057  -3.735  -0.881  C32   U6V  29  
U6V  F33   F1   F  0  1  N  N  N  -21.415  12.159  14.758   1.240  -7.051   0.347  F33   U6V  30  
U6V  N09   N2   N  0  1  N  N  N  -23.956   6.884  11.730   0.303  -0.943  -0.693  N09   U6V  31  
U6V  N15   N3   N  0  1  N  N  N  -20.855   4.843  10.773   3.585   0.393   0.351  N15   U6V  32  
U6V  N27   N4   N  0  1  N  N  N  -21.545   4.562   6.259   6.428  -3.161   2.157  N27   U6V  33  
U6V  O12   O1   O  0  1  N  N  N  -22.264   7.412  10.303   0.999   0.585   0.757  O12   U6V  34  
U6V  O35   O2   O  0  1  N  N  N  -26.523   1.222  18.159  -8.265   0.735  -0.547  O35   U6V  35  
U6V  O36   O3   O  0  1  N  N  N  -28.451   1.237  16.667  -7.545   2.391   1.181  O36   U6V  36  
U6V  S34   S1   S  0  1  N  N  N  -27.005   1.123  16.816  -7.471   1.111   0.570  S34   U6V  37  
U6V  H112  H1   H  0  0  N  N  N  -24.399   8.714  10.750   1.567  -1.567  -2.245  H112  U6V  38  
U6V  H111  H2   H  0  0  N  N  N  -25.414   8.357  12.188  -0.165  -1.878  -2.510  H111  U6V  39  
U6V  H211  H3   H  0  0  N  N  N  -16.625   9.455  13.871   6.065   6.161  -1.770  H211  U6V  40  
U6V  H221  H4   H  0  0  N  N  N  -15.012   7.579  14.010   4.176   7.662  -1.277  H221  U6V  41  
U6V  H241  H5   H  0  0  N  N  N  -17.877   4.987  12.122   2.370   4.612   1.094  H241  U6V  42  
U6V  H251  H6   H  0  0  N  N  N  -19.954   3.262   7.857   4.511  -1.275   2.188  H251  U6V  43  
U6V  H252  H7   H  0  0  N  N  N  -19.865   5.001   8.298   4.411  -2.192   0.665  H252  U6V  44  
U6V  H372  H8   H  0  0  N  N  N  -26.790  -1.044  16.560  -7.092  -0.604   2.056  H372  U6V  45  
U6V  H371  H9   H  0  0  N  N  N  -26.700  -0.251  15.135  -8.669  -0.034   2.166  H371  U6V  46  
U6V  H011  H10  H  0  0  N  N  N  -24.336   1.775  16.075  -6.262  -0.546  -1.430  H011  U6V  47  
U6V  H021  H11  H  0  0  N  N  N  -23.326   3.731  14.969  -3.916  -0.852  -2.113  H021  U6V  48  
U6V  H041  H12  H  0  0  N  N  N  -27.170   5.479  14.507  -2.689   1.984   0.826  H041  U6V  49  
U6V  H051  H13  H  0  0  N  N  N  -28.213   3.533  15.658  -5.034   2.287   1.513  H051  U6V  50  
U6V  H071  H14  H  0  0  N  N  N  -23.369   5.884  14.125  -1.685   0.104  -2.165  H071  U6V  51  
U6V  H072  H15  H  0  0  N  N  N  -24.832   6.893  14.384  -1.173   1.288  -0.938  H072  U6V  52  
U6V  H081  H16  H  0  0  N  N  N  -25.840   6.078  12.320  -1.130  -0.505   0.774  H081  U6V  53  
U6V  H082  H17  H  0  0  N  N  N  -24.532   4.865  12.104  -1.642  -1.689  -0.452  H082  U6V  54  
U6V  H131  H18  H  0  0  N  N  N  -22.781   4.633   9.861   2.973  -1.545  -0.182  H131  U6V  55  
U6V  H132  H19  H  0  0  N  N  N  -22.779   4.519  11.654   2.879  -0.339  -1.487  H132  U6V  56  
U6V  H162  H20  H  0  0  N  N  N  -18.944   5.665  10.253   2.527   2.066  -0.351  H162  U6V  57  
U6V  H161  H21  H  0  0  N  N  N  -20.355   6.620   9.683   4.078   1.757  -1.168  H161  U6V  58  
U6V  H172  H22  H  0  0  N  N  N  -21.279   2.922  10.014   5.595   0.608   0.923  H172  U6V  59  
U6V  H171  H23  H  0  0  N  N  N  -19.533   3.313  10.178   5.333  -0.301  -0.584  H171  U6V  60  
U6V  H181  H24  H  0  0  N  N  N  -20.290   7.861  11.560   3.742   2.705   1.714  H181  U6V  61  
U6V  H182  H25  H  0  0  N  N  N  -20.552   6.380  12.542   5.293   2.396   0.897  H182  U6V  62  
U6V  H201  H26  H  0  0  N  N  N  -18.845   9.098  12.849   6.103   3.883  -0.835  H201  U6V  63  
U6V  H231  H27  H  0  0  N  N  N  -15.626   5.356  13.153   2.333   6.891   0.162  H231  U6V  64  
U6V  H261  H28  H  0  0  N  N  N  -22.266   5.200   8.153   6.876  -2.061   0.425  H261  U6V  65  
U6V  H262  H29  H  0  0  N  N  N  -22.422   3.439   7.835   6.976  -1.144   1.947  H262  U6V  66  
U6V  H281  H30  H  0  0  N  N  N  -22.387   7.842  13.712  -1.295  -3.697  -1.266  H281  U6V  67  
U6V  H291  H31  H  0  0  N  N  N  -21.106   9.521  14.995  -1.032  -5.962  -0.340  H291  U6V  68  
U6V  H311  H32  H  0  0  N  N  N  -23.219  12.675  13.009   3.189  -5.371  -0.100  H311  U6V  69  
U6V  H321  H33  H  0  0  N  N  N  -24.486  11.004  11.730   2.924  -3.109  -1.036  H321  U6V  70  
U6V  H271  H35  H  0  0  N  N  N  -22.420   4.722   5.803   5.861  -3.862   1.703  H271  U6V  71  
U6V  H2    H36  H  0  1  N  N  N  -20.958   5.363   6.144   7.371  -3.491   2.295  H2    U6V  72  
#   #
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
U6V  N27  C26   SING  N  N   1  
U6V  C26  C25   SING  N  N   2  
U6V  C25  C17   SING  N  N   3  
U6V  C17  N15   SING  N  N   4  
U6V  O12  C10   DOUB  N  N   5  
U6V  C16  N15   SING  N  N   6  
U6V  C16  C18   SING  N  N   7  
U6V  N15  C13   SING  N  N   8  
U6V  C13  C10   SING  N  N   9  
U6V  C10  N09   SING  N  N  10  
U6V  N09  C11   SING  N  N  11  
U6V  N09  C08   SING  N  N  12  
U6V  C11  C14   SING  N  N  13  
U6V  C18  C19   SING  N  N  14  
U6V  C19  C24   DOUB  Y  N  15  
U6V  C19  C20   SING  Y  N  16  
U6V  C32  C14   DOUB  Y  N  17  
U6V  C32  C31   SING  Y  N  18  
U6V  C08  C07   SING  N  N  19  
U6V  C24  C23   SING  Y  N  20  
U6V  C14  C28   SING  Y  N  21  
U6V  C20  C21   DOUB  Y  N  22  
U6V  C23  C22   DOUB  Y  N  23  
U6V  C31  C30   DOUB  Y  N  24  
U6V  C21  C22   SING  Y  N  25  
U6V  C28  C29   DOUB  Y  N  26  
U6V  C07  C03   SING  N  N  27  
U6V  C30  C29   SING  Y  N  28  
U6V  C30  F33   SING  N  N  29  
U6V  C03  C04   DOUB  Y  N  30  
U6V  C03  C02   SING  Y  N  31  
U6V  C04  C05   SING  Y  N  32  
U6V  C02  C01   DOUB  Y  N  33  
U6V  C05  C06   DOUB  Y  N  34  
U6V  C01  C06   SING  Y  N  35  
U6V  C06  S34   SING  N  N  36  
U6V  N37  S34   SING  N  N  37  
U6V  O36  S34   DOUB  N  N  38  
U6V  S34  O35   DOUB  N  N  39  
U6V  C11  H112  SING  N  N  40  
U6V  C11  H111  SING  N  N  41  
U6V  C21  H211  SING  N  N  42  
U6V  C22  H221  SING  N  N  43  
U6V  C24  H241  SING  N  N  44  
U6V  C25  H251  SING  N  N  45  
U6V  C25  H252  SING  N  N  46  
U6V  N37  H372  SING  N  N  47  
U6V  N37  H371  SING  N  N  48  
U6V  C01  H011  SING  N  N  49  
U6V  C02  H021  SING  N  N  50  
U6V  C04  H041  SING  N  N  51  
U6V  C05  H051  SING  N  N  52  
U6V  C07  H071  SING  N  N  53  
U6V  C07  H072  SING  N  N  54  
U6V  C08  H081  SING  N  N  55  
U6V  C08  H082  SING  N  N  56  
U6V  C13  H131  SING  N  N  57  
U6V  C13  H132  SING  N  N  58  
U6V  C16  H162  SING  N  N  59  
U6V  C16  H161  SING  N  N  60  
U6V  C17  H172  SING  N  N  61  
U6V  C17  H171  SING  N  N  62  
U6V  C18  H181  SING  N  N  63  
U6V  C18  H182  SING  N  N  64  
U6V  C20  H201  SING  N  N  65  
U6V  C23  H231  SING  N  N  66  
U6V  C26  H261  SING  N  N  67  
U6V  C26  H262  SING  N  N  68  
U6V  C28  H281  SING  N  N  69  
U6V  C29  H291  SING  N  N  70  
U6V  C31  H311  SING  N  N  71  
U6V  C32  H321  SING  N  N  72  
U6V  N27  H271  SING  N  N  73  
U6V  N27  H2    SING  N  N  74  
#   #
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
U6V  SMILES            ACDLabs               12.01  "C(c1ccc(F)cc1)N(CCc2ccc(cc2)S(N)(=O)=O)C(CN(CCc3ccccc3)CCCN)=O"  
U6V  InChI             InChI                 1.03   "InChI=1S/C28H35FN4O3S/c29-26-11-7-25(8-12-26)21-33(20-16-24-9-13-27(14-10-24)37(31,35)36)28(34)22-32(18-4-17-30)19-15-23-5-2-1-3-6-23/h1-3,5-14H,4,15-22,30H2,(H2,31,35,36)"  
U6V  InChIKey          InChI                 1.03   PTOFZDQATQXAPS-UHFFFAOYSA-N  
U6V  SMILES_CANONICAL  CACTVS                3.385  "NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3ccc(F)cc3"  
U6V  SMILES            CACTVS                3.385  "NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3ccc(F)cc3"  
U6V  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc(cc3)F"  
U6V  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc(cc3)F"  
#   #
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
U6V  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide"  
U6V  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[3-azanylpropyl(2-phenylethyl)amino]-~{N}-[(4-fluorophenyl)methyl]-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U6V  "Create component"  2020-04-29  RCSB  
U6V  "Initial release"   2020-06-24  RCSB  
##
