data_2SE
# 
_chem_comp.id                                    2SE 
_chem_comp.name                                  "4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H35 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-16 
_chem_comp.pdbx_modified_date                    2014-02-28 
_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                        473.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2SE 
_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        4OG7 
_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 
2SE CAI CAI C 0 1 Y N N -10.532 19.156 -13.158 -5.599  1.421  0.742  CAI 2SE 1  
2SE CAK CAK C 0 1 Y N N -10.051 20.397 -13.567 -6.958  1.190  0.651  CAK 2SE 2  
2SE CBA CBA C 0 1 Y N N -8.683  20.597 -13.680 -7.426  0.019  0.086  CBA 2SE 3  
2SE SBG SBG S 0 1 N N N -8.154  22.209 -14.248 -9.160  -0.272 -0.030 SBG 2SE 4  
2SE OAB OAB O 0 1 N N N -8.272  22.195 -15.724 -9.327  -1.681 -0.110 OAB 2SE 5  
2SE OAC OAC O 0 1 N N N -6.779  22.380 -13.680 -9.768  0.527  0.976  OAC 2SE 6  
2SE NAA NAA N 0 1 N N N -9.144  23.295 -13.684 -9.664  0.342  -1.483 NAA 2SE 7  
2SE CAL CAL C 0 1 Y N N -7.784  19.576 -13.371 -6.535  -0.926 -0.390 CAL 2SE 8  
2SE CAJ CAJ C 0 1 Y N N -8.274  18.339 -12.989 -5.175  -0.700 -0.301 CAJ 2SE 9  
2SE CAZ CAZ C 0 1 Y N N -9.667  18.131 -12.858 -4.703  0.475  0.266  CAZ 2SE 10 
2SE OAY OAY O 0 1 N N N -10.217 16.959 -12.495 -3.366  0.701  0.349  OAY 2SE 11 
2SE CAP CAP C 0 1 N N N -9.385  15.842 -12.099 -2.503  -0.316 -0.162 CAP 2SE 12 
2SE CAO CAO C 0 1 N N N -10.358 14.932 -11.360 -1.045  0.114  0.017  CAO 2SE 13 
2SE CAU CAU C 0 1 N N N -11.142 14.163 -12.397 -0.121  -0.975 -0.530 CAU 2SE 14 
2SE NBE NBE N 0 1 N N N -12.054 13.146 -11.745 1.278   -0.562 -0.357 NBE 2SE 15 
2SE CAW CAW C 0 1 N N N -11.489 11.955 -11.014 2.186   -1.464 -1.077 CAW 2SE 16 
2SE CAT CAT C 0 1 N N N -12.572 11.243 -10.172 3.615   -0.923 -0.997 CAT 2SE 17 
2SE CAV CAV C 0 1 N N N -13.012 12.747 -12.752 1.631   -0.479 1.066  CAV 2SE 18 
2SE CAS CAS C 0 1 N N N -14.183 11.985 -12.106 3.044   0.092  1.210  CAS 2SE 19 
2SE CBD CBD C 0 1 N N N -13.624 10.770 -11.294 4.033   -0.814 0.472  CBD 2SE 20 
2SE CBF CBF C 0 1 N N S -14.756 9.886  -10.658 5.439   -0.217 0.561  CBF 2SE 21 
2SE CBC CBC C 0 1 N N N -15.704 9.346  -11.767 6.401   -1.047 -0.292 CBC 2SE 22 
2SE CAQ CAQ C 0 1 N N N -15.173 8.351  -12.745 7.846   -0.505 -0.161 CAQ 2SE 23 
2SE CAM CAM C 0 1 N N N -16.398 8.118  -13.602 8.708   -1.737 -0.535 CAM 2SE 24 
2SE CAN CAN C 0 1 N N N -17.450 7.964  -12.524 7.954   -2.930 0.089  CAN 2SE 25 
2SE CAR CAR C 0 1 N N N -16.919 8.675  -11.278 6.488   -2.491 0.244  CAR 2SE 26 
2SE OAD OAD O 0 1 N N N -15.453 10.780 -9.840  5.876   -0.228 1.921  OAD 2SE 27 
2SE CBB CBB C 0 1 Y N N -14.251 8.804  -9.891  5.414   1.202  0.053  CBB 2SE 28 
2SE NAX NAX N 0 1 Y N N -13.265 8.021  -10.420 5.493   1.432  -1.243 NAX 2SE 29 
2SE CAG CAG C 0 1 Y N N -12.744 6.906  -9.740  5.475   2.657  -1.732 CAG 2SE 30 
2SE CAE CAE C 0 1 Y N N -13.207 6.611  -8.469  5.372   3.751  -0.895 CAE 2SE 31 
2SE CAF CAF C 0 1 Y N N -14.267 7.385  -7.935  5.287   3.549  0.474  CAF 2SE 32 
2SE CAH CAH C 0 1 Y N N -14.755 8.504  -8.617  5.304   2.247  0.951  CAH 2SE 33 
2SE H1  H1  H 0 1 N N N -11.597 18.997 -13.076 -5.235  2.338  1.180  H1  2SE 34 
2SE H2  H2  H 0 1 N N N -10.738 21.198 -13.795 -7.656  1.926  1.022  H2  2SE 35 
2SE H3  H3  H 0 1 N N N -9.079  23.320 -12.686 -10.419 -0.058 -1.943 H3  2SE 36 
2SE H4  H4  H 0 1 N N N -8.903  24.191 -14.056 -9.205  1.102  -1.874 H4  2SE 37 
2SE H5  H5  H 0 1 N N N -6.719  19.748 -13.429 -6.903  -1.840 -0.831 H5  2SE 38 
2SE H6  H6  H 0 1 N N N -7.589  17.528 -12.790 -4.479  -1.438 -0.673 H6  2SE 39 
2SE H7  H7  H 0 1 N N N -8.960  15.335 -12.978 -2.676  -1.246 0.380  H7  2SE 40 
2SE H8  H8  H 0 1 N N N -8.571  16.171 -11.436 -2.708  -0.470 -1.221 H8  2SE 41 
2SE H9  H9  H 0 1 N N N -11.041 15.535 -10.744 -0.872  1.044  -0.525 H9  2SE 42 
2SE H10 H10 H 0 1 N N N -9.803  14.234 -10.716 -0.839  0.267  1.077  H10 2SE 43 
2SE H11 H11 H 0 1 N N N -10.440 13.641 -13.064 -0.294  -1.905 0.013  H11 2SE 44 
2SE H12 H12 H 0 1 N N N -11.750 14.868 -12.983 -0.327  -1.129 -1.589 H12 2SE 45 
2SE H14 H14 H 0 1 N N N -11.082 11.244 -11.749 2.147   -2.455 -0.626 H14 2SE 46 
2SE H15 H15 H 0 1 N N N -10.683 12.294 -10.347 1.880   -1.529 -2.122 H15 2SE 47 
2SE H16 H16 H 0 1 N N N -13.038 11.935 -9.455  4.291   -1.601 -1.519 H16 2SE 48 
2SE H17 H17 H 0 1 N N N -12.153 10.382 -9.631  3.658   0.062  -1.462 H17 2SE 49 
2SE H18 H18 H 0 1 N N N -12.516 12.095 -13.486 0.923   0.172  1.578  H18 2SE 50 
2SE H19 H19 H 0 1 N N N -13.399 13.643 -13.260 1.595   -1.475 1.508  H19 2SE 51 
2SE H20 H20 H 0 1 N N N -14.731 12.658 -11.430 3.077   1.093  0.780  H20 2SE 52 
2SE H21 H21 H 0 1 N N N -14.862 11.621 -12.891 3.311   0.139  2.265  H21 2SE 53 
2SE H22 H22 H 0 1 N N N -13.071 10.132 -11.999 4.029   -1.805 0.927  H22 2SE 54 
2SE H23 H23 H 0 1 N N N -16.029 10.223 -12.347 6.084   -1.045 -1.335 H23 2SE 55 
2SE H24 H24 H 0 1 N N N -14.846 7.427  -12.246 8.017   0.313  -0.860 H24 2SE 56 
2SE H25 H25 H 0 1 N N N -14.340 8.765  -13.332 8.048   -0.186 0.862  H25 2SE 57 
2SE H26 H26 H 0 1 N N N -16.607 8.977  -14.256 8.765   -1.847 -1.618 H26 2SE 58 
2SE H27 H27 H 0 1 N N N -16.302 7.207  -14.212 9.705   -1.649 -0.106 H27 2SE 59 
2SE H28 H28 H 0 1 N N N -18.394 8.425  -12.849 8.017   -3.796 -0.569 H28 2SE 60 
2SE H29 H29 H 0 1 N N N -17.617 6.898  -12.309 8.377   -3.169 1.064  H29 2SE 61 
2SE H30 H30 H 0 1 N N N -17.649 9.406  -10.900 6.199   -2.518 1.294  H30 2SE 62 
2SE H31 H31 H 0 1 N N N -16.678 7.953  -10.484 5.839   -3.145 -0.339 H31 2SE 63 
2SE H32 H32 H 0 1 N N N -14.873 11.109 -9.163  5.312   0.279  2.520  H32 2SE 64 
2SE H33 H33 H 0 1 N N N -11.991 6.286  -10.204 5.541   2.806  -2.800 H33 2SE 65 
2SE H34 H34 H 0 1 N N N -12.769 5.807  -7.896  5.359   4.751  -1.302 H34 2SE 66 
2SE H35 H35 H 0 1 N N N -14.704 7.107  -6.988  5.206   4.385  1.153  H35 2SE 67 
2SE H36 H36 H 0 1 N N N -15.512 9.130  -8.168  5.235   2.052  2.011  H36 2SE 68 
# 
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 
2SE OAB SBG DOUB N N 1  
2SE SBG NAA SING N N 2  
2SE SBG CBA SING N N 3  
2SE SBG OAC DOUB N N 4  
2SE CBA CAK DOUB Y N 5  
2SE CBA CAL SING Y N 6  
2SE CAM CAQ SING N N 7  
2SE CAM CAN SING N N 8  
2SE CAK CAI SING Y N 9  
2SE CAL CAJ DOUB Y N 10 
2SE CAI CAZ DOUB Y N 11 
2SE CAJ CAZ SING Y N 12 
2SE CAZ OAY SING N N 13 
2SE CAV CAS SING N N 14 
2SE CAV NBE SING N N 15 
2SE CAQ CBC SING N N 16 
2SE CAN CAR SING N N 17 
2SE OAY CAP SING N N 18 
2SE CAU NBE SING N N 19 
2SE CAU CAO SING N N 20 
2SE CAS CBD SING N N 21 
2SE CAP CAO SING N N 22 
2SE CBC CAR SING N N 23 
2SE CBC CBF SING N N 24 
2SE NBE CAW SING N N 25 
2SE CBD CBF SING N N 26 
2SE CBD CAT SING N N 27 
2SE CAW CAT SING N N 28 
2SE CBF CBB SING N N 29 
2SE CBF OAD SING N N 30 
2SE NAX CBB DOUB Y N 31 
2SE NAX CAG SING Y N 32 
2SE CBB CAH SING Y N 33 
2SE CAG CAE DOUB Y N 34 
2SE CAH CAF DOUB Y N 35 
2SE CAE CAF SING Y N 36 
2SE CAI H1  SING N N 37 
2SE CAK H2  SING N N 38 
2SE NAA H3  SING N N 39 
2SE NAA H4  SING N N 40 
2SE CAL H5  SING N N 41 
2SE CAJ H6  SING N N 42 
2SE CAP H7  SING N N 43 
2SE CAP H8  SING N N 44 
2SE CAO H9  SING N N 45 
2SE CAO H10 SING N N 46 
2SE CAU H11 SING N N 47 
2SE CAU H12 SING N N 48 
2SE CAW H14 SING N N 49 
2SE CAW H15 SING N N 50 
2SE CAT H16 SING N N 51 
2SE CAT H17 SING N N 52 
2SE CAV H18 SING N N 53 
2SE CAV H19 SING N N 54 
2SE CAS H20 SING N N 55 
2SE CAS H21 SING N N 56 
2SE CBD H22 SING N N 57 
2SE CBC H23 SING N N 58 
2SE CAQ H24 SING N N 59 
2SE CAQ H25 SING N N 60 
2SE CAM H26 SING N N 61 
2SE CAM H27 SING N N 62 
2SE CAN H28 SING N N 63 
2SE CAN H29 SING N N 64 
2SE CAR H30 SING N N 65 
2SE CAR H31 SING N N 66 
2SE OAD H32 SING N N 67 
2SE CAG H33 SING N N 68 
2SE CAE H34 SING N N 69 
2SE CAF H35 SING N N 70 
2SE CAH H36 SING N N 71 
# 
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 
2SE SMILES           ACDLabs              12.01 "O=S(=O)(N)c4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4"                                                                                                                                           
2SE InChI            InChI                1.03  "InChI=1S/C25H35N3O4S/c26-33(30,31)23-11-9-22(10-12-23)32-19-5-16-28-17-13-21(14-18-28)25(29,20-6-1-2-7-20)24-8-3-4-15-27-24/h3-4,8-12,15,20-21,29H,1-2,5-7,13-14,16-19H2,(H2,26,30,31)/t25-/m0/s1" 
2SE InChIKey         InChI                1.03  NQXVDDGKDJESCO-VWLOTQADSA-N                                                                                                                                                                         
2SE SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C@@](O)(C3CCCC3)c4ccccn4)cc1"                                                                                                                                     
2SE SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C](O)(C3CCCC3)c4ccccn4)cc1"                                                                                                                                       
2SE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O"                                                                                                                                      
2SE SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)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 
2SE "SYSTEMATIC NAME" ACDLabs              12.01 "4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide"   
2SE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[3-[4-[(S)-cyclopentyl-oxidanyl-pyridin-2-yl-methyl]piperidin-1-yl]propoxy]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2SE "Create component" 2014-01-16 RCSB 
2SE "Initial release"  2014-03-05 RCSB 
# 
