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 #