data_SLX # _chem_comp.id SLX _chem_comp.name "(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-scoulerine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 327.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SLX _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 3FW9 _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 SLX C1 C1 C 0 1 Y N N -29.303 -8.317 -10.952 1.809 0.006 0.308 C1 SLX 1 SLX C2 C2 C 0 1 Y N N -28.702 -9.516 -10.654 2.365 -1.242 0.555 C2 SLX 2 SLX C3 C3 C 0 1 Y N N -28.720 -10.567 -11.560 3.718 -1.457 0.365 C3 SLX 3 SLX C5 C5 C 0 1 Y N N -29.335 -10.434 -12.770 4.528 -0.416 -0.077 C5 SLX 4 SLX C8 C8 C 0 1 Y N N -29.969 -9.218 -13.118 3.970 0.827 -0.323 C8 SLX 5 SLX C9 C9 C 0 1 Y N N -29.950 -8.142 -12.188 2.613 1.036 -0.130 C9 SLX 6 SLX C10 C10 C 0 1 N N N -30.824 -6.908 -12.428 2.048 2.405 -0.410 C10 SLX 7 SLX C11 C11 C 0 1 N N N -30.290 -5.747 -11.597 0.706 2.557 0.305 C11 SLX 8 SLX N12 N12 N 0 1 N N N -30.316 -6.233 -10.221 -0.161 1.426 -0.061 N12 SLX 9 SLX C14 C14 C 0 1 N N S -29.291 -7.233 -9.938 0.328 0.176 0.527 C14 SLX 10 SLX C16 C16 C 0 1 N N N -29.543 -7.883 -8.583 -0.402 -0.997 -0.136 C16 SLX 11 SLX C17 C17 C 0 1 Y N N -29.526 -6.778 -7.528 -1.889 -0.760 -0.124 C17 SLX 12 SLX C25 C25 C 0 1 Y N N -29.135 -7.066 -6.236 -2.732 -1.837 -0.348 C25 SLX 13 SLX C24 C24 C 0 1 Y N N -29.122 -6.071 -5.290 -4.103 -1.666 -0.351 C24 SLX 14 SLX C21 C21 C 0 1 Y N N -29.513 -4.746 -5.657 -4.641 -0.409 -0.130 C21 SLX 15 SLX O22 O22 O 0 1 N N N -29.504 -3.778 -4.760 -5.989 -0.233 -0.134 O22 SLX 16 SLX C23 C23 C 0 1 N N N -28.901 -4.006 -3.466 -6.794 -1.389 -0.374 C23 SLX 17 SLX C19 C19 C 0 1 Y N N -29.891 -4.477 -6.918 -3.796 0.672 0.097 C19 SLX 18 SLX O20 O20 O 0 1 N N N -30.261 -3.204 -7.256 -4.321 1.907 0.315 O20 SLX 19 SLX C18 C18 C 0 1 Y N N -29.901 -5.464 -7.865 -2.418 0.494 0.102 C18 SLX 20 SLX C13 C13 C 0 1 N N N -30.329 -5.117 -9.273 -1.540 1.690 0.374 C13 SLX 21 SLX O6 O6 O 0 1 N N N -29.332 -11.490 -13.624 5.859 -0.617 -0.267 O6 SLX 22 SLX C7 C7 C 0 1 N N N -29.432 -11.288 -14.957 6.626 0.499 -0.723 C7 SLX 23 SLX O4 O4 O 0 1 N N N -28.123 -11.738 -11.243 4.255 -2.682 0.610 O4 SLX 24 SLX H2 H2 H 0 1 N N N -28.209 -9.642 -9.702 1.737 -2.051 0.899 H2 SLX 25 SLX H8 H8 H 0 1 N N N -30.459 -9.109 -14.074 4.594 1.638 -0.666 H8 SLX 26 SLX H10 H10 H 0 1 N N N -30.798 -6.640 -13.495 2.741 3.165 -0.048 H10 SLX 27 SLX H10A H10A H 0 0 N N N -31.861 -7.127 -12.134 1.904 2.526 -1.484 H10A SLX 28 SLX H11 H11 H 0 1 N N N -29.268 -5.479 -11.903 0.865 2.561 1.383 H11 SLX 29 SLX H11A H11A H 0 0 N N N -30.891 -4.835 -11.725 0.235 3.492 0.001 H11A SLX 30 SLX H14 H14 H 0 1 N N N -28.323 -6.711 -9.952 0.117 0.174 1.596 H14 SLX 31 SLX H16 H16 H 0 1 N N N -30.519 -8.390 -8.583 -0.061 -1.098 -1.167 H16 SLX 32 SLX H16A H16A H 0 0 N N N -28.769 -8.634 -8.366 -0.178 -1.915 0.407 H16A SLX 33 SLX H25 H25 H 0 1 N N N -28.840 -8.070 -5.970 -2.314 -2.818 -0.521 H25 SLX 34 SLX H24 H24 H 0 1 N N N -28.819 -6.288 -4.276 -4.753 -2.510 -0.526 H24 SLX 35 SLX H23 H23 H 0 1 N N N -27.808 -4.064 -3.575 -6.550 -1.806 -1.351 H23 SLX 36 SLX H23A H23A H 0 0 N N N -29.158 -3.177 -2.791 -6.598 -2.134 0.398 H23A SLX 37 SLX H23B H23B H 0 0 N N N -29.278 -4.951 -3.048 -7.847 -1.110 -0.350 H23B SLX 38 SLX HO20 HO20 H 0 0 N N N -30.347 -2.679 -6.469 -4.497 2.101 1.246 HO20 SLX 39 SLX H13 H13 H 0 1 N N N -29.637 -4.350 -9.652 -1.544 1.913 1.441 H13 SLX 40 SLX H13A H13A H 0 0 N N N -31.375 -4.782 -9.204 -1.931 2.548 -0.173 H13A SLX 41 SLX H7 H7 H 0 1 N N N -29.459 -10.208 -15.164 6.240 0.836 -1.685 H7 SLX 42 SLX H7A H7A H 0 1 N N N -28.563 -11.736 -15.462 6.553 1.310 0.002 H7A SLX 43 SLX H7B H7B H 0 1 N N N -30.355 -11.756 -15.330 7.669 0.203 -0.833 H7B SLX 44 SLX HO4 HO4 H 0 1 N N N -27.983 -12.247 -12.033 4.255 -3.272 -0.156 HO4 SLX 45 # # 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 SLX C1 C2 DOUB Y N 1 SLX C1 C9 SING Y N 2 SLX C1 C14 SING N N 3 SLX C2 C3 SING Y N 4 SLX C3 C5 DOUB Y N 5 SLX C3 O4 SING N N 6 SLX C5 C8 SING Y N 7 SLX C5 O6 SING N N 8 SLX C8 C9 DOUB Y N 9 SLX C9 C10 SING N N 10 SLX C10 C11 SING N N 11 SLX C11 N12 SING N N 12 SLX N12 C14 SING N N 13 SLX N12 C13 SING N N 14 SLX C14 C16 SING N N 15 SLX C16 C17 SING N N 16 SLX C17 C25 DOUB Y N 17 SLX C17 C18 SING Y N 18 SLX C25 C24 SING Y N 19 SLX C24 C21 DOUB Y N 20 SLX C21 O22 SING N N 21 SLX C21 C19 SING Y N 22 SLX O22 C23 SING N N 23 SLX C19 O20 SING N N 24 SLX C19 C18 DOUB Y N 25 SLX C18 C13 SING N N 26 SLX O6 C7 SING N N 27 SLX C2 H2 SING N N 28 SLX C8 H8 SING N N 29 SLX C10 H10 SING N N 30 SLX C10 H10A SING N N 31 SLX C11 H11 SING N N 32 SLX C11 H11A SING N N 33 SLX C14 H14 SING N N 34 SLX C16 H16 SING N N 35 SLX C16 H16A SING N N 36 SLX C25 H25 SING N N 37 SLX C24 H24 SING N N 38 SLX C23 H23 SING N N 39 SLX C23 H23A SING N N 40 SLX C23 H23B SING N N 41 SLX O20 HO20 SING N N 42 SLX C13 H13 SING N N 43 SLX C13 H13A SING N N 44 SLX C7 H7 SING N N 45 SLX C7 H7A SING N N 46 SLX C7 H7B SING N N 47 SLX O4 HO4 SING N N 48 # # 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 SLX SMILES ACDLabs 10.04 "Oc1c4c(ccc1OC)CC3c2c(cc(OC)c(O)c2)CCN3C4" SLX SMILES_CANONICAL CACTVS 3.341 "COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O" SLX SMILES CACTVS 3.341 "COc1ccc2C[CH]3N(CCc4cc(OC)c(O)cc34)Cc2c1O" SLX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc2c(c1O)C[N@]3CCc4cc(c(cc4[C@@H]3C2)O)OC" SLX SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc2c(c1O)CN3CCc4cc(c(cc4C3C2)O)OC" SLX InChI InChI 1.03 "InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1" SLX InChIKey InChI 1.03 KNWVMRVOBAFFMH-HNNXBMFYSA-N # # 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 SLX "SYSTEMATIC NAME" ACDLabs 10.04 "(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol" SLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(7R,13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-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 SLX "Create component" 2009-01-20 RCSB SLX "Modify aromatic_flag" 2011-06-04 RCSB SLX "Modify descriptor" 2011-06-04 RCSB SLX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SLX _pdbx_chem_comp_synonyms.name "(S)-scoulerine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##