data_35V
# 
_chem_comp.id                                    35V 
_chem_comp.name                                  "4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-06-23 
_chem_comp.pdbx_modified_date                    2014-07-18 
_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                        379.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     35V 
_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        4QKX 
_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 
35V CAJ CAJ C 0 1 Y N N 0.592  -21.587 -48.684 -5.966 -0.666 0.402  CAJ 35V 1  
35V CAU CAU C 0 1 Y N N -0.621 -22.072 -48.199 -6.984 -0.146 1.184  CAU 35V 2  
35V OAC OAC O 0 1 N N N -1.796 -21.926 -48.873 -7.642 -0.945 2.066  OAC 35V 3  
35V CAT CAT C 0 1 Y N N -0.684 -22.738 -46.981 -7.331 1.197  1.066  CAT 35V 4  
35V OAB OAB O 0 1 N N N -1.907 -23.182 -46.571 -8.329 1.713  1.833  OAB 35V 5  
35V CAF CAF C 0 1 Y N N 0.465  -22.930 -46.228 -6.657 2.007  0.167  CAF 35V 6  
35V CAH CAH C 0 1 Y N N 1.676  -22.449 -46.711 -5.643 1.481  -0.612 CAH 35V 7  
35V CAW CAW C 0 1 Y N N 1.748  -21.790 -47.934 -5.298 0.147  -0.495 CAW 35V 8  
35V CAZ CAZ C 0 1 N N R 2.988  -21.309 -48.367 -4.191 -0.421 -1.345 CAZ 35V 9  
35V OAD OAD O 0 1 N N N 3.933  -21.234 -47.281 -4.207 0.208  -2.628 OAD 35V 10 
35V CAP CAP C 0 1 N N N 3.625  -22.092 -49.531 -2.844 -0.163 -0.668 CAP 35V 11 
35V NAQ NAQ N 0 1 N N N 4.902  -21.393 -49.712 -1.765 -0.717 -1.497 NAQ 35V 12 
35V CAM CAM C 0 1 N N N 5.867  -21.683 -50.779 -0.454 -0.488 -0.876 CAM 35V 13 
35V CAO CAO C 0 1 N N N 5.320  -21.452 -52.191 0.642  -1.078 -1.767 CAO 35V 14 
35V CAV CAV C 0 1 Y N N 6.378  -21.621 -53.086 1.987  -0.843 -1.130 CAV 35V 15 
35V CAK CAK C 0 1 Y N N 7.636  -21.214 -52.663 2.512  -1.781 -0.259 CAK 35V 16 
35V CAY CAY C 0 1 Y N N 8.727  -21.335 -53.505 3.748  -1.567 0.327  CAY 35V 17 
35V OAR OAR O 0 1 N N N 9.988  -20.964 -53.149 4.266  -2.488 1.183  OAR 35V 18 
35V CAA CAA C 0 1 N N N 10.029 -20.443 -51.811 3.479  -3.655 1.432  CAA 35V 19 
35V CAG CAG C 0 1 Y N N 6.210  -22.121 -54.374 2.697  0.307  -1.421 CAG 35V 20 
35V CAI CAI C 0 1 Y N N 7.306  -22.239 -55.227 3.935  0.524  -0.844 CAI 35V 21 
35V CAX CAX C 0 1 Y N N 8.564  -21.834 -54.786 4.461  -0.406 0.038  CAX 35V 22 
35V OAS OAS O 0 1 N N N 9.698  -21.919 -55.540 5.678  -0.194 0.607  OAS 35V 23 
35V CAN CAN C 0 1 N N N 9.458  -22.438 -56.850 6.359  1.010  0.250  CAN 35V 24 
35V CAL CAL C 0 1 N N N 10.736 -23.093 -57.370 7.701  1.073  0.983  CAL 35V 25 
35V SAE SAE S 0 1 N N N 12.145 -21.930 -57.442 8.566  2.602  0.530  SAE 35V 26 
35V H1  H1  H 0 1 N N N 0.635  -21.062 -49.627 -5.692 -1.707 0.495  H1  35V 27 
35V H2  H2  H 0 1 N N N -2.499 -22.324 -48.374 -7.244 -0.969 2.948  H2  35V 28 
35V H3  H3  H 0 1 N N N -1.821 -23.618 -45.731 -8.030 2.069  2.681  H3  35V 29 
35V H4  H4  H 0 1 N N N 0.419  -23.446 -45.280 -6.925 3.049  0.073  H4  35V 30 
35V H5  H5  H 0 1 N N N 2.574  -22.589 -46.128 -5.118 2.113  -1.313 H5  35V 31 
35V H6  H6  H 0 1 N N N 2.838  -20.284 -48.737 -4.339 -1.494 -1.464 H6  35V 32 
35V H7  H7  H 0 1 N N N 3.548  -20.752 -46.558 -4.081 1.166  -2.599 H7  35V 33 
35V H8  H8  H 0 1 N N N 3.006  -22.032 -50.438 -2.696 0.910  -0.548 H8  35V 34 
35V H9  H9  H 0 1 N N N 3.782  -23.147 -49.263 -2.832 -0.643 0.311  H9  35V 35 
35V H10 H10 H 0 1 N N N 5.402  -21.522 -48.856 -1.795 -0.336 -2.430 H10 35V 36 
35V H12 H12 H 0 1 N N N 6.171  -22.737 -50.694 -0.289 0.583  -0.758 H12 35V 37 
35V H13 H13 H 0 1 N N N 6.745  -21.035 -50.637 -0.425 -0.970 0.101  H13 35V 38 
35V H14 H14 H 0 1 N N N 4.917  -20.432 -52.275 0.478  -2.149 -1.884 H14 35V 39 
35V H15 H15 H 0 1 N N N 4.524  -22.180 -52.409 0.614  -0.596 -2.744 H15 35V 40 
35V H16 H16 H 0 1 N N N 7.763  -20.801 -51.673 1.957  -2.680 -0.036 H16 35V 41 
35V H17 H17 H 0 1 N N N 11.061 -20.155 -51.561 3.311  -4.187 0.496  H17 35V 42 
35V H18 H18 H 0 1 N N N 9.375  -19.561 -51.741 4.006  -4.306 2.130  H18 35V 43 
35V H19 H19 H 0 1 N N N 9.682  -21.214 -51.107 2.521  -3.363 1.861  H19 35V 44 
35V H20 H20 H 0 1 N N N 5.229  -22.418 -54.713 2.284  1.037  -2.102 H20 35V 45 
35V H21 H21 H 0 1 N N N 7.181  -22.641 -56.222 4.485  1.425  -1.070 H21 35V 46 
35V H22 H22 H 0 1 N N N 9.164  -21.619 -57.523 6.532  1.025  -0.826 H22 35V 47 
35V H23 H23 H 0 1 N N N 8.652  -23.185 -56.808 5.751  1.869  0.532  H23 35V 48 
35V H24 H24 H 0 1 N N N 10.547 -23.480 -58.382 7.528  1.059  2.059  H24 35V 49 
35V H25 H25 H 0 1 N N N 11.001 -23.926 -56.703 8.309  0.214  0.701  H25 35V 50 
35V H26 H26 H 0 1 N N N 13.097 -22.687 -57.901 9.708  2.523  1.237  H26 35V 51 
# 
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 
35V SAE CAL SING N N 1  
35V CAL CAN SING N N 2  
35V CAN OAS SING N N 3  
35V OAS CAX SING N N 4  
35V CAI CAX DOUB Y N 5  
35V CAI CAG SING Y N 6  
35V CAX CAY SING Y N 7  
35V CAG CAV DOUB Y N 8  
35V CAY OAR SING N N 9  
35V CAY CAK DOUB Y N 10 
35V OAR CAA SING N N 11 
35V CAV CAK SING Y N 12 
35V CAV CAO SING N N 13 
35V CAO CAM SING N N 14 
35V CAM NAQ SING N N 15 
35V NAQ CAP SING N N 16 
35V CAP CAZ SING N N 17 
35V OAC CAU SING N N 18 
35V CAJ CAU DOUB Y N 19 
35V CAJ CAW SING Y N 20 
35V CAZ CAW SING N N 21 
35V CAZ OAD SING N N 22 
35V CAU CAT SING Y N 23 
35V CAW CAH DOUB Y N 24 
35V CAT OAB SING N N 25 
35V CAT CAF DOUB Y N 26 
35V CAH CAF SING Y N 27 
35V CAJ H1  SING N N 28 
35V OAC H2  SING N N 29 
35V OAB H3  SING N N 30 
35V CAF H4  SING N N 31 
35V CAH H5  SING N N 32 
35V CAZ H6  SING N N 33 
35V OAD H7  SING N N 34 
35V CAP H8  SING N N 35 
35V CAP H9  SING N N 36 
35V NAQ H10 SING N N 37 
35V CAM H12 SING N N 38 
35V CAM H13 SING N N 39 
35V CAO H14 SING N N 40 
35V CAO H15 SING N N 41 
35V CAK H16 SING N N 42 
35V CAA H17 SING N N 43 
35V CAA H18 SING N N 44 
35V CAA H19 SING N N 45 
35V CAG H20 SING N N 46 
35V CAI H21 SING N N 47 
35V CAN H22 SING N N 48 
35V CAN H23 SING N N 49 
35V CAL H24 SING N N 50 
35V CAL H25 SING N N 51 
35V SAE H26 SING N N 52 
# 
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 
35V SMILES           ACDLabs              12.01 "O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS"                                                                                                        
35V InChI            InChI                1.03  "InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1" 
35V InChIKey         InChI                1.03  ABMSPPLJHILUDP-KRWDZBQOSA-N                                                                                                                       
35V SMILES_CANONICAL CACTVS               3.385 "COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS"                                                                                                      
35V SMILES           CACTVS               3.385 "COc1cc(CCNC[CH](O)c2ccc(O)c(O)c2)ccc1OCCS"                                                                                                       
35V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)O)O"                                                                                                     
35V SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1OCCS)CCNCC(c2ccc(c(c2)O)O)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 
35V "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol" 
35V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(1R)-2-[2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethylamino]-1-oxidanyl-ethyl]benzene-1,2-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
35V "Create component" 2014-06-23 RCSB 
35V "Initial release"  2014-07-23 RCSB 
# 
