data_2H4 # _chem_comp.id 2H4 _chem_comp.name "(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-27 _chem_comp.pdbx_modified_date 2016-06-03 _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 287.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2H4 _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 4P6M _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 2H4 OAC O1 O 0 1 N N N 8.944 17.954 1.858 5.777 0.649 0.141 OAC 2H4 1 2H4 CAQ C1 C 0 1 Y N N 8.073 16.855 1.930 4.447 0.383 0.042 CAQ 2H4 2 2H4 CAH C2 C 0 1 Y N N 8.123 15.902 0.952 4.009 -0.920 -0.120 CAH 2H4 3 2H4 CAR C3 C 0 1 Y N N 7.263 16.747 3.037 3.520 1.418 0.109 CAR 2H4 4 2H4 OAD O2 O 0 1 N N N 7.255 17.713 4.047 3.939 2.701 0.275 OAD 2H4 5 2H4 CAI C4 C 0 1 Y N N 6.371 15.653 3.136 2.169 1.137 0.005 CAI 2H4 6 2H4 CAT C5 C 0 1 Y N N 6.390 14.697 2.134 1.735 -0.170 -0.164 CAT 2H4 7 2H4 CAS C6 C 0 1 Y N N 7.227 14.784 1.024 2.654 -1.197 -0.221 CAS 2H4 8 2H4 CAK C7 C 0 1 N N N 7.302 13.733 -0.059 2.227 -2.633 -0.386 CAK 2H4 9 2H4 CAJ C8 C 0 1 N N N 6.166 12.758 -0.034 0.783 -2.694 -0.887 CAJ 2H4 10 2H4 NAM N1 N 0 1 N N N 5.873 12.323 1.394 -0.046 -1.836 -0.025 NAM 2H4 11 2H4 CAU C9 C 0 1 N N S 5.392 13.496 2.180 0.254 -0.423 -0.275 CAU 2H4 12 2H4 CAL C10 C 0 1 N N N 4.878 13.064 3.474 -0.483 0.436 0.755 CAL 2H4 13 2H4 CAN C11 C 0 1 Y N N 3.840 14.022 4.229 -1.970 0.280 0.566 CAN 2H4 14 2H4 CAG C12 C 0 1 Y N N 2.794 14.601 3.540 -2.649 1.126 -0.292 CAG 2H4 15 2H4 CAE C13 C 0 1 Y N N 4.064 14.254 5.531 -2.652 -0.711 1.247 CAE 2H4 16 2H4 CAF C14 C 0 1 Y N N 3.224 15.093 6.246 -4.016 -0.858 1.077 CAF 2H4 17 2H4 CAO C15 C 0 1 Y N N 2.159 15.698 5.619 -4.703 -0.011 0.223 CAO 2H4 18 2H4 OAA O3 O 0 1 N N N 1.317 16.546 6.340 -6.045 -0.154 0.056 OAA 2H4 19 2H4 CAP C16 C 0 1 Y N N 1.911 15.481 4.270 -4.016 0.984 -0.466 CAP 2H4 20 2H4 OAB O4 O 0 1 N N N 0.800 16.027 3.678 -4.685 1.815 -1.309 OAB 2H4 21 2H4 H1 H1 H 0 1 N N N 8.794 18.527 2.601 6.116 0.629 1.046 H1 2H4 22 2H4 H2 H2 H 0 1 N N N 8.826 15.989 0.137 4.727 -1.725 -0.168 H2 2H4 23 2H4 H3 H3 H 0 1 N N N 6.634 17.462 4.721 4.107 3.170 -0.554 H3 2H4 24 2H4 H4 H4 H 0 1 N N N 5.693 15.566 3.972 1.448 1.939 0.056 H4 2H4 25 2H4 H5 H5 H 0 1 N N N 8.241 13.174 0.064 2.880 -3.125 -1.107 H5 2H4 26 2H4 H6 H6 H 0 1 N N N 7.302 14.240 -1.035 2.299 -3.144 0.573 H6 2H4 27 2H4 H7 H7 H 0 1 N N N 5.270 13.234 -0.459 0.736 -2.335 -1.915 H7 2H4 28 2H4 H8 H8 H 0 1 N N N 6.432 11.876 -0.634 0.421 -3.721 -0.837 H8 2H4 29 2H4 H9 H9 H 0 1 N N N 5.169 11.613 1.389 -1.028 -2.026 -0.162 H9 2H4 30 2H4 H11 H11 H 0 1 N N N 4.512 13.859 1.629 -0.083 -0.152 -1.276 H11 2H4 31 2H4 H12 H12 H 0 1 N N N 4.378 12.096 3.321 -0.209 0.115 1.759 H12 2H4 32 2H4 H13 H13 H 0 1 N N N 5.742 12.929 4.141 -0.207 1.482 0.620 H13 2H4 33 2H4 H14 H14 H 0 1 N N N 2.640 14.403 2.490 -2.114 1.897 -0.825 H14 2H4 34 2H4 H15 H15 H 0 1 N N N 4.903 13.785 6.024 -2.117 -1.372 1.913 H15 2H4 35 2H4 H16 H16 H 0 1 N N N 3.405 15.272 7.296 -4.545 -1.634 1.610 H16 2H4 36 2H4 H17 H17 H 0 1 N N N 1.612 16.594 7.242 -6.576 0.363 0.677 H17 2H4 37 2H4 H18 H18 H 0 1 N N N 0.343 16.575 4.305 -4.736 1.495 -2.220 H18 2H4 38 # 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 2H4 CAK CAJ SING N N 1 2H4 CAK CAS SING N N 2 2H4 CAJ NAM SING N N 3 2H4 CAH CAS DOUB Y N 4 2H4 CAH CAQ SING Y N 5 2H4 CAS CAT SING Y N 6 2H4 NAM CAU SING N N 7 2H4 OAC CAQ SING N N 8 2H4 CAQ CAR DOUB Y N 9 2H4 CAT CAU SING N N 10 2H4 CAT CAI DOUB Y N 11 2H4 CAU CAL SING N N 12 2H4 CAR CAI SING Y N 13 2H4 CAR OAD SING N N 14 2H4 CAL CAN SING N N 15 2H4 CAG CAN DOUB Y N 16 2H4 CAG CAP SING Y N 17 2H4 OAB CAP SING N N 18 2H4 CAN CAE SING Y N 19 2H4 CAP CAO DOUB Y N 20 2H4 CAE CAF DOUB Y N 21 2H4 CAO CAF SING Y N 22 2H4 CAO OAA SING N N 23 2H4 OAC H1 SING N N 24 2H4 CAH H2 SING N N 25 2H4 OAD H3 SING N N 26 2H4 CAI H4 SING N N 27 2H4 CAK H5 SING N N 28 2H4 CAK H6 SING N N 29 2H4 CAJ H7 SING N N 30 2H4 CAJ H8 SING N N 31 2H4 NAM H9 SING N N 32 2H4 CAU H11 SING N N 33 2H4 CAL H12 SING N N 34 2H4 CAL H13 SING N N 35 2H4 CAG H14 SING N N 36 2H4 CAE H15 SING N N 37 2H4 CAF H16 SING N N 38 2H4 OAA H17 SING N N 39 2H4 OAB H18 SING N N 40 # 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 2H4 SMILES ACDLabs 12.01 "Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3" 2H4 InChI InChI 1.03 "InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1" 2H4 InChIKey InChI 1.03 ABXZOXDTHTTZJW-LBPRGKRZSA-N 2H4 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O" 2H4 SMILES CACTVS 3.385 "Oc1ccc(C[CH]2NCCc3cc(O)c(O)cc23)cc1O" 2H4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C[C@H]2c3cc(c(cc3CCN2)O)O)O)O" 2H4 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)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 2H4 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" 2H4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S)-1-[[3,4-bis(oxidanyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-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 2H4 "Create component" 2014-03-27 RCSB 2H4 "Modify descriptor" 2014-09-05 RCSB 2H4 "Initial release" 2016-06-08 RCSB #