data_XQC # _chem_comp.id XQC _chem_comp.name "4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-12 _chem_comp.pdbx_modified_date 2013-09-20 _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 317.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XQC _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 4LDL _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 XQC CAA CAA C 0 1 N N N -4.584 -11.320 -51.709 -1.510 1.083 -0.695 CAA XQC 1 XQC CAB CAB C 0 1 N N N -4.657 -12.841 -51.623 -1.533 -0.410 -0.358 CAB XQC 2 XQC CAC CAC C 0 1 N N N -3.575 -13.473 -52.490 -1.587 -0.588 1.160 CAC XQC 3 XQC CAD CAD C 0 1 N N N -6.046 -13.360 -52.005 -2.767 -1.057 -0.992 CAD XQC 4 XQC CAE CAE C 0 1 Y N N -6.246 -13.514 -53.501 -4.011 -0.400 -0.452 CAE XQC 5 XQC CAF CAF C 0 1 Y N N -6.404 -12.402 -54.324 -4.545 0.701 -1.095 CAF XQC 6 XQC CAG CAG C 0 1 Y N N -6.595 -12.561 -55.691 -5.686 1.305 -0.603 CAG XQC 7 XQC CAH CAH C 0 1 Y N N -6.643 -13.837 -56.242 -6.297 0.804 0.538 CAH XQC 8 XQC CAJ CAJ C 0 1 Y N N -6.497 -14.950 -55.423 -5.760 -0.301 1.181 CAJ XQC 9 XQC CAK CAK C 0 1 Y N N -6.307 -14.789 -54.056 -4.622 -0.905 0.681 CAK XQC 10 XQC CAM CAM C 0 1 N N N -3.112 -12.826 -49.670 0.887 -0.452 -0.296 CAM XQC 11 XQC CAN CAN C 0 1 N N R -2.820 -13.641 -48.416 2.127 -1.143 -0.867 CAN XQC 12 XQC CAP CAP C 0 1 Y N N -1.512 -13.205 -47.874 3.365 -0.530 -0.264 CAP XQC 13 XQC CAQ CAQ C 0 1 Y N N -1.339 -12.990 -46.512 3.835 -0.983 0.954 CAQ XQC 14 XQC CAR CAR C 0 1 Y N N -0.100 -12.581 -46.029 4.971 -0.424 1.512 CAR XQC 15 XQC CAS CAS C 0 1 Y N N 0.965 -12.395 -46.904 5.640 0.592 0.849 CAS XQC 16 XQC CAU CAU C 0 1 Y N N 0.792 -12.615 -48.259 5.166 1.047 -0.379 CAU XQC 17 XQC CAW CAW C 0 1 Y N N -0.445 -13.021 -48.744 4.031 0.480 -0.933 CAW XQC 18 XQC NAL NAL N 0 1 N N N -4.385 -13.209 -50.249 -0.320 -1.049 -0.884 NAL XQC 19 XQC OAI OAI O 0 1 N N N -6.832 -13.996 -57.582 -7.419 1.396 1.024 OAI XQC 20 XQC OAO OAO O 0 1 N N N -3.872 -13.464 -47.460 2.083 -2.536 -0.552 OAO XQC 21 XQC OAT OAT O 0 1 N N N 2.180 -11.996 -46.431 6.756 1.143 1.396 OAT XQC 22 XQC OAV OAV O 0 1 N N N 1.833 -12.434 -49.118 5.819 2.045 -1.033 OAV XQC 23 XQC H1 H1 H 0 1 N N N -5.370 -10.878 -51.079 -1.472 1.210 -1.777 H1 XQC 24 XQC H2 H2 H 0 1 N N N -3.599 -10.980 -51.358 -2.411 1.557 -0.305 H2 XQC 25 XQC H3 H3 H 0 1 N N N -4.730 -11.004 -52.753 -0.632 1.544 -0.244 H3 XQC 26 XQC H4 H4 H 0 1 N N N -2.591 -13.082 -52.193 -2.488 -0.114 1.551 H4 XQC 27 XQC H5 H5 H 0 1 N N N -3.590 -14.565 -52.357 -1.604 -1.651 1.401 H5 XQC 28 XQC H6 H6 H 0 1 N N N -3.763 -13.229 -53.546 -0.709 -0.127 1.612 H6 XQC 29 XQC H7 H7 H 0 1 N N N -6.798 -12.653 -51.624 -2.728 -0.929 -2.074 H7 XQC 30 XQC H8 H8 H 0 1 N N N -6.193 -14.342 -51.532 -2.783 -2.120 -0.752 H8 XQC 31 XQC H9 H9 H 0 1 N N N -6.378 -11.410 -53.897 -4.069 1.091 -1.983 H9 XQC 32 XQC H10 H10 H 0 1 N N N -6.706 -11.694 -56.325 -6.102 2.166 -1.105 H10 XQC 33 XQC H11 H11 H 0 1 N N N -6.531 -15.942 -55.850 -6.233 -0.693 2.069 H11 XQC 34 XQC H12 H12 H 0 1 N N N -6.206 -15.657 -53.421 -4.203 -1.765 1.181 H12 XQC 35 XQC H13 H13 H 0 1 N N N -2.314 -13.000 -50.407 0.865 -0.580 0.786 H13 XQC 36 XQC H14 H14 H 0 1 N N N -3.142 -11.758 -49.407 0.920 0.611 -0.536 H14 XQC 37 XQC H15 H15 H 0 1 N N N -2.753 -14.702 -48.699 2.148 -1.015 -1.949 H15 XQC 38 XQC H16 H16 H 0 1 N N N -2.164 -13.140 -45.831 3.314 -1.775 1.472 H16 XQC 39 XQC H17 H17 H 0 1 N N N 0.035 -12.407 -44.972 5.336 -0.779 2.464 H17 XQC 40 XQC H18 H18 H 0 1 N N N -0.577 -13.194 -49.802 3.662 0.832 -1.885 H18 XQC 41 XQC H19 H19 H 0 1 N N N -5.101 -12.797 -49.686 -0.342 -2.046 -0.731 H19 XQC 42 XQC H21 H21 H 0 1 N N N -6.840 -14.922 -57.793 -8.241 1.036 0.665 H21 XQC 43 XQC H22 H22 H 0 1 N N N -3.683 -13.975 -46.682 2.062 -2.725 0.396 H22 XQC 44 XQC H23 H23 H 0 1 N N N 2.134 -11.889 -45.488 7.578 0.702 1.139 H23 XQC 45 XQC H24 H24 H 0 1 N N N 2.601 -12.158 -48.632 6.507 1.734 -1.637 H24 XQC 46 # 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 XQC OAI CAH SING N N 1 XQC CAH CAG DOUB Y N 2 XQC CAH CAJ SING Y N 3 XQC CAG CAF SING Y N 4 XQC CAJ CAK DOUB Y N 5 XQC CAF CAE DOUB Y N 6 XQC CAK CAE SING Y N 7 XQC CAE CAD SING N N 8 XQC CAC CAB SING N N 9 XQC CAD CAB SING N N 10 XQC CAA CAB SING N N 11 XQC CAB NAL SING N N 12 XQC NAL CAM SING N N 13 XQC CAM CAN SING N N 14 XQC OAV CAU SING N N 15 XQC CAW CAU DOUB Y N 16 XQC CAW CAP SING Y N 17 XQC CAN CAP SING N N 18 XQC CAN OAO SING N N 19 XQC CAU CAS SING Y N 20 XQC CAP CAQ DOUB Y N 21 XQC CAS OAT SING N N 22 XQC CAS CAR DOUB Y N 23 XQC CAQ CAR SING Y N 24 XQC CAA H1 SING N N 25 XQC CAA H2 SING N N 26 XQC CAA H3 SING N N 27 XQC CAC H4 SING N N 28 XQC CAC H5 SING N N 29 XQC CAC H6 SING N N 30 XQC CAD H7 SING N N 31 XQC CAD H8 SING N N 32 XQC CAF H9 SING N N 33 XQC CAG H10 SING N N 34 XQC CAJ H11 SING N N 35 XQC CAK H12 SING N N 36 XQC CAM H13 SING N N 37 XQC CAM H14 SING N N 38 XQC CAN H15 SING N N 39 XQC CAQ H16 SING N N 40 XQC CAR H17 SING N N 41 XQC CAW H18 SING N N 42 XQC NAL H19 SING N N 43 XQC OAI H21 SING N N 44 XQC OAO H22 SING N N 45 XQC OAT H23 SING N N 46 XQC OAV H24 SING N N 47 # 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 XQC SMILES ACDLabs 12.01 "Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)cc2" XQC InChI InChI 1.03 "InChI=1S/C18H23NO4/c1-18(2,10-12-3-6-14(20)7-4-12)19-11-17(23)13-5-8-15(21)16(22)9-13/h3-9,17,19-23H,10-11H2,1-2H3/t17-/m0/s1" XQC InChIKey InChI 1.03 CTXHFGIUMIBAFO-KRWDZBQOSA-N XQC SMILES_CANONICAL CACTVS 3.385 "CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O)c2" XQC SMILES CACTVS 3.385 "CC(C)(Cc1ccc(O)cc1)NC[CH](O)c2ccc(O)c(O)c2" XQC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(c2)O)O)O" XQC SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(Cc1ccc(cc1)O)NCC(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 XQC "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol" XQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(1R)-2-[[1-(4-hydroxyphenyl)-2-methyl-propan-2-yl]amino]-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 XQC "Create component" 2013-07-12 RCSB XQC "Initial release" 2013-09-25 RCSB #