data_HX7
# 
_chem_comp.id                                    HX7 
_chem_comp.name                                  "N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H30 Cl2 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-30 
_chem_comp.pdbx_modified_date                    2019-01-25 
_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                        489.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HX7 
_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        6E7U 
_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 
HX7 CAB C1  C  0 1 N N N 195.451 -57.515 289.752 -8.142  -2.751 -0.680 CAB  HX7 1  
HX7 SBE S1  S  0 1 N N N 196.071 -57.328 291.452 -9.027  -1.173 -0.557 SBE  HX7 2  
HX7 OAC O1  O  0 1 N N N 197.112 -56.298 291.529 -10.154 -1.164 -1.423 OAC  HX7 3  
HX7 OAD O2  O  0 1 N N N 196.814 -58.519 291.874 -9.144  -0.770 0.800  OAD  HX7 4  
HX7 NAV N1  N  0 1 N N N 194.777 -56.987 292.530 -7.992  -0.065 -1.224 NAV  HX7 5  
HX7 CBA C2  C  0 1 Y N N 193.623 -57.891 292.608 -6.744  0.169  -0.635 CBA  HX7 6  
HX7 CAK C3  C  0 1 Y N N 192.669 -57.892 291.601 -6.657  0.912  0.535  CAK  HX7 7  
HX7 CAM C4  C  0 1 Y N N 191.555 -58.727 291.696 -5.426  1.143  1.116  CAM  HX7 8  
HX7 CAJ C5  C  0 1 Y N N 193.459 -58.704 293.718 -5.593  -0.345 -1.217 CAJ  HX7 9  
HX7 CAL C6  C  0 1 Y N N 192.381 -59.583 293.785 -4.362  -0.113 -0.635 CAL  HX7 10 
HX7 CBB C7  C  0 1 Y N N 191.443 -59.612 292.764 -4.276  0.634  0.531  CBB  HX7 11 
HX7 OAW O3  O  0 1 N N N 190.256 -60.415 292.920 -3.063  0.863  1.103  OAW  HX7 12 
HX7 CAT C8  C  0 1 N N N 189.576 -60.713 291.717 -1.921  0.309  0.446  CAT  HX7 13 
HX7 CBC C9  C  0 1 N N S 188.172 -61.244 292.056 -0.658  0.668  1.231  CBC  HX7 14 
HX7 OAE O4  O  0 1 N N N 187.485 -60.283 292.779 -0.699  0.039  2.513  OAE  HX7 15 
HX7 CAU C10 C  0 1 N N N 187.427 -61.570 290.747 0.574   0.183  0.464  CAU  HX7 16 
HX7 NBD N2  N  0 1 N N N 185.979 -61.401 290.902 1.789   0.619  1.164  NBD  HX7 17 
HX7 CAR C11 C  0 1 N N N 185.683 -60.022 291.230 1.927   2.081  1.120  CAR  HX7 18 
HX7 CAP C12 C  0 1 N N N 184.351 -59.625 290.597 1.911   2.551  -0.336 CAP  HX7 19 
HX7 CAO C13 C  0 1 N N N 184.358 -58.118 290.290 2.168   4.058  -0.389 CAO  HX7 20 
HX7 CAA C14 C  0 1 N N N 183.067 -57.743 289.535 2.152   4.528  -1.845 CAA  HX7 21 
HX7 CAS C15 C  0 1 N N N 185.455 -62.280 291.952 2.980   -0.039 0.610  CAS  HX7 22 
HX7 CAQ C16 C  0 1 N N N 186.478 -63.360 292.309 4.184   0.241  1.513  CAQ  HX7 23 
HX7 CAX C17 C  0 1 Y N N 185.747 -64.671 292.704 5.406   -0.433 0.944  CAX  HX7 24 
HX7 CAN C18 C  0 1 Y N N 186.484 -65.777 293.103 6.214   0.241  0.048  CAN  HX7 25 
HX7 CAZ C19 C  0 1 Y N N 185.843 -66.986 293.337 7.335   -0.377 -0.474 CAZ  HX7 26 
HX7 CL1 CL1 CL 0 0 N N N 186.787 -68.437 293.721 8.350   0.470  -1.599 CLAG HX7 27 
HX7 CAY C20 C  0 1 Y N N 184.493 -67.116 293.110 7.648   -1.673 -0.097 CAY  HX7 28 
HX7 CL2 CL2 CL 0 0 N N N 183.759 -68.748 293.159 9.056   -2.451 -0.750 CLAF HX7 29 
HX7 CAI C21 C  0 1 Y N N 183.741 -66.017 292.749 6.839   -2.346 0.799  CAI  HX7 30 
HX7 CAH C22 C  0 1 Y N N 184.368 -64.789 292.536 5.721   -1.725 1.324  CAH  HX7 31 
HX7 H1  H1  H  0 1 N N N 194.674 -58.293 289.728 -7.890  -2.947 -1.722 H1   HX7 32 
HX7 H2  H2  H  0 1 N N N 195.025 -56.560 289.410 -7.228  -2.702 -0.088 H2   HX7 33 
HX7 H3  H3  H  0 1 N N N 196.280 -57.805 289.089 -8.776  -3.553 -0.302 H3   HX7 34 
HX7 H4  H4  H  0 1 N N N 195.171 -56.944 293.448 -8.250  0.420  -2.023 H4   HX7 35 
HX7 H5  H5  H  0 1 N N N 192.788 -57.246 290.743 -7.552  1.309  0.991  H5   HX7 36 
HX7 H6  H6  H  0 1 N N N 190.782 -58.687 290.943 -5.358  1.720  2.026  H6   HX7 37 
HX7 H7  H7  H  0 1 N N N 194.168 -58.656 294.532 -5.660  -0.927 -2.125 H7   HX7 38 
HX7 H8  H8  H  0 1 N N N 192.275 -60.243 294.633 -3.467  -0.513 -1.087 H8   HX7 39 
HX7 H9  H9  H  0 1 N N N 190.134 -61.477 291.157 -2.022  -0.775 0.396  H9   HX7 40 
HX7 H10 H10 H  0 1 N N N 189.489 -59.802 291.107 -1.850  0.715  -0.563 H10  HX7 41 
HX7 H11 H11 H  0 1 N N N 188.278 -62.170 292.640 -0.604  1.749  1.358  H11  HX7 42 
HX7 H12 H12 H  0 1 N N N 187.956 -60.093 293.582 -0.747  -0.926 2.477  H12  HX7 43 
HX7 H13 H13 H  0 1 N N N 187.638 -62.612 290.465 0.559   -0.905 0.404  H13  HX7 44 
HX7 H14 H14 H  0 1 N N N 187.784 -60.896 289.954 0.564   0.602  -0.542 H14  HX7 45 
HX7 H16 H16 H  0 1 N N N 186.482 -59.373 290.842 1.098   2.540  1.659  H16  HX7 46 
HX7 H17 H17 H  0 1 N N N 185.618 -59.910 292.322 2.869   2.372  1.585  H17  HX7 47 
HX7 H18 H18 H  0 1 N N N 183.531 -59.853 291.294 2.689   2.030  -0.895 H18  HX7 48 
HX7 H19 H19 H  0 1 N N N 184.206 -60.189 289.664 0.939   2.332  -0.778 H19  HX7 49 
HX7 H20 H20 H  0 1 N N N 185.231 -57.874 289.667 1.390   4.579  0.170  H20  HX7 50 
HX7 H21 H21 H  0 1 N N N 184.410 -57.552 291.232 3.141   4.276  0.053  H21  HX7 51 
HX7 H22 H22 H  0 1 N N N 183.070 -56.665 289.315 2.930   4.007  -2.403 H22  HX7 52 
HX7 H23 H23 H  0 1 N N N 183.015 -58.309 288.594 1.180   4.310  -2.286 H23  HX7 53 
HX7 H24 H24 H  0 1 N N N 182.194 -57.987 290.158 2.336   5.602  -1.882 H24  HX7 54 
HX7 H25 H25 H  0 1 N N N 185.234 -61.681 292.848 2.810   -1.114 0.556  H25  HX7 55 
HX7 H26 H26 H  0 1 N N N 184.532 -62.760 291.595 3.178   0.349  -0.389 H26  HX7 56 
HX7 H27 H27 H  0 1 N N N 187.125 -63.551 291.440 4.355   1.316  1.567  H27  HX7 57 
HX7 H28 H28 H  0 1 N N N 187.092 -63.016 293.155 3.987   -0.146 2.512  H28  HX7 58 
HX7 H29 H29 H  0 1 N N N 187.553 -65.697 293.231 5.969   1.251  -0.245 H29  HX7 59 
HX7 H30 H30 H  0 1 N N N 182.671 -66.107 292.632 7.083   -3.357 1.093  H30  HX7 60 
HX7 H31 H31 H  0 1 N N N 183.785 -63.929 292.241 5.092   -2.249 2.027  H31  HX7 61 
# 
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 
HX7 CAA CAO SING N N 1  
HX7 CAB SBE SING N N 2  
HX7 CAO CAP SING N N 3  
HX7 CAP CAR SING N N 4  
HX7 CAU NBD SING N N 5  
HX7 CAU CBC SING N N 6  
HX7 NBD CAR SING N N 7  
HX7 NBD CAS SING N N 8  
HX7 SBE OAC DOUB N N 9  
HX7 SBE OAD DOUB N N 10 
HX7 SBE NAV SING N N 11 
HX7 CAK CAM DOUB Y N 12 
HX7 CAK CBA SING Y N 13 
HX7 CAM CBB SING Y N 14 
HX7 CAT CBC SING N N 15 
HX7 CAT OAW SING N N 16 
HX7 CAS CAQ SING N N 17 
HX7 CBC OAE SING N N 18 
HX7 CAQ CAX SING N N 19 
HX7 NAV CBA SING N N 20 
HX7 CAH CAX DOUB Y N 21 
HX7 CAH CAI SING Y N 22 
HX7 CBA CAJ DOUB Y N 23 
HX7 CAX CAN SING Y N 24 
HX7 CAI CAY DOUB Y N 25 
HX7 CBB OAW SING N N 26 
HX7 CBB CAL DOUB Y N 27 
HX7 CAN CAZ DOUB Y N 28 
HX7 CAY CL2 SING N N 29 
HX7 CAY CAZ SING Y N 30 
HX7 CAZ CL1 SING N N 31 
HX7 CAJ CAL SING Y N 32 
HX7 CAB H1  SING N N 33 
HX7 CAB H2  SING N N 34 
HX7 CAB H3  SING N N 35 
HX7 NAV H4  SING N N 36 
HX7 CAK H5  SING N N 37 
HX7 CAM H6  SING N N 38 
HX7 CAJ H7  SING N N 39 
HX7 CAL H8  SING N N 40 
HX7 CAT H9  SING N N 41 
HX7 CAT H10 SING N N 42 
HX7 CBC H11 SING N N 43 
HX7 OAE H12 SING N N 44 
HX7 CAU H13 SING N N 45 
HX7 CAU H14 SING N N 46 
HX7 CAR H16 SING N N 47 
HX7 CAR H17 SING N N 48 
HX7 CAP H18 SING N N 49 
HX7 CAP H19 SING N N 50 
HX7 CAO H20 SING N N 51 
HX7 CAO H21 SING N N 52 
HX7 CAA H22 SING N N 53 
HX7 CAA H23 SING N N 54 
HX7 CAA H24 SING N N 55 
HX7 CAS H25 SING N N 56 
HX7 CAS H26 SING N N 57 
HX7 CAQ H27 SING N N 58 
HX7 CAQ H28 SING N N 59 
HX7 CAN H29 SING N N 60 
HX7 CAI H30 SING N N 61 
HX7 CAH H31 SING N N 62 
# 
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 
HX7 SMILES           ACDLabs              12.01 "CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2"                                                                                                                    
HX7 InChI            InChI                1.03  "InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1" 
HX7 InChIKey         InChI                1.03  NHYMWKHINJIWJL-IBGZPJMESA-N                                                                                                                                                
HX7 SMILES_CANONICAL CACTVS               3.385 "CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2"                                                                                                              
HX7 SMILES           CACTVS               3.385 "CCCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2"                                                                                                               
HX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O"                                                                                                               
HX7 SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)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 
HX7 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide"          
HX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(2~{S})-3-[butyl-[2-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HX7 "Create component" 2018-07-30 RCSB 
HX7 "Initial release"  2019-01-30 RCSB 
# 
