data_PVV # _chem_comp.id PVV _chem_comp.name "2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-26 _chem_comp.pdbx_modified_date 2019-11-01 _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 347.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVV _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 6U3X _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 PVV C4 C1 C 0 1 Y N N -4.255 25.579 -26.351 2.634 1.346 0.203 C4 PVV 1 PVV C5 C2 C 0 1 Y N N -4.962 26.404 -27.229 3.976 1.034 0.362 C5 PVV 2 PVV C6 C3 C 0 1 N N N -2.866 25.146 -26.752 2.201 2.775 0.408 C6 PVV 3 PVV N1 N1 N 0 1 N N N -6.922 22.060 -24.949 -2.951 -1.025 0.623 N1 PVV 4 PVV C7 C4 C 0 1 N N N -2.430 23.877 -26.050 0.816 2.994 -0.203 C7 PVV 5 PVV C8 C5 C 0 1 N N R -4.101 24.300 -24.134 0.267 0.650 -0.321 C8 PVV 6 PVV N2 N2 N 0 1 Y N N -8.765 21.287 -26.149 -5.270 -1.512 0.869 N2 PVV 7 PVV C9 C6 C 0 1 N N N -4.832 22.941 -24.080 -0.561 -0.458 0.332 C9 PVV 8 PVV C10 C7 C 0 1 N N N -6.321 22.732 -23.918 -2.027 -0.176 0.130 C10 PVV 9 PVV C11 C8 C 0 1 Y N N -8.275 22.074 -25.225 -4.303 -0.764 0.437 C11 PVV 10 PVV C12 C9 C 0 1 Y N N -10.643 22.455 -25.468 -6.575 0.026 -0.089 C12 PVV 11 PVV C13 C10 C 0 1 Y N N -10.117 21.517 -26.277 -6.499 -1.113 0.602 C13 PVV 12 PVV C14 C11 C 0 1 N N N -4.034 24.896 -22.705 -0.045 0.698 -1.818 C14 PVV 13 PVV C15 C12 C 0 1 N N N -8.610 26.807 -24.128 2.938 -3.518 -0.644 C15 PVV 14 PVV N N3 N 0 1 N N N -2.648 24.023 -24.576 -0.083 1.938 0.287 N PVV 15 PVV C C13 C 0 1 Y N N -6.190 26.938 -26.869 4.418 -0.266 0.192 C PVV 16 PVV O O1 O 0 1 N N N -6.930 23.146 -22.937 -2.376 0.815 -0.476 O PVV 17 PVV C1 C14 C 0 1 Y N N -6.734 26.632 -25.606 3.507 -1.265 -0.138 C1 PVV 18 PVV C16 C15 C 0 1 N N N -6.434 28.146 -28.926 6.610 0.512 0.687 C16 PVV 19 PVV C2 C16 C 0 1 Y N N -6.040 25.801 -24.743 2.170 -0.949 -0.296 C2 PVV 20 PVV C3 C17 C 0 1 Y N N -4.809 25.255 -25.103 1.732 0.357 -0.128 C3 PVV 21 PVV O1 O2 O 0 1 N N N -7.955 27.188 -25.339 3.930 -2.547 -0.306 O1 PVV 22 PVV O2 O3 O 0 1 N N N -6.949 27.769 -27.648 5.735 -0.566 0.348 O2 PVV 23 PVV S S1 S 0 1 Y N N -9.434 23.120 -24.469 -4.935 0.590 -0.395 S PVV 24 PVV H1 H1 H 0 1 N N N -4.547 26.629 -28.200 4.681 1.811 0.618 H1 PVV 25 PVV H2 H2 H 0 1 N N N -2.850 24.972 -27.838 2.163 2.992 1.476 H2 PVV 26 PVV H3 H3 H 0 1 N N N -2.159 25.950 -26.499 2.917 3.442 -0.070 H3 PVV 27 PVV H4 H4 H 0 1 N N N -6.335 21.517 -25.549 -2.672 -1.817 1.108 H4 PVV 28 PVV H5 H5 H 0 1 N N N -3.020 23.028 -26.426 0.434 3.970 0.098 H5 PVV 29 PVV H6 H6 H 0 1 N N N -1.363 23.697 -26.247 0.884 2.943 -1.289 H6 PVV 30 PVV H7 H7 H 0 1 N N N -4.572 22.438 -25.023 -0.309 -1.416 -0.124 H7 PVV 31 PVV H8 H8 H 0 1 N N N -4.373 22.402 -23.238 -0.341 -0.495 1.399 H8 PVV 32 PVV H9 H9 H 0 1 N N N -11.683 22.745 -25.454 -7.484 0.516 -0.405 H9 PVV 33 PVV H10 H10 H 0 1 N N N -10.722 20.974 -26.988 -7.373 -1.665 0.916 H10 PVV 34 PVV H11 H11 H 0 1 N N N -3.522 24.189 -22.036 -1.106 0.901 -1.962 H11 PVV 35 PVV H12 H12 H 0 1 N N N -3.479 25.845 -22.729 0.543 1.487 -2.287 H12 PVV 36 PVV H13 H13 H 0 1 N N N -5.054 25.077 -22.335 0.207 -0.261 -2.272 H13 PVV 37 PVV H14 H14 H 0 1 N N N -9.574 27.331 -24.051 3.409 -4.496 -0.748 H14 PVV 38 PVV H15 H15 H 0 1 N N N -8.783 25.721 -24.131 2.186 -3.559 0.143 H15 PVV 39 PVV H16 H16 H 0 1 N N N -7.977 27.075 -23.269 2.465 -3.241 -1.586 H16 PVV 40 PVV H17 H17 H 0 1 N N N -2.350 23.175 -24.137 -0.059 1.880 1.294 H17 PVV 41 PVV H19 H19 H 0 1 N N N -7.152 28.810 -29.430 6.573 1.270 -0.095 H19 PVV 42 PVV H20 H20 H 0 1 N N N -5.477 28.672 -28.795 6.296 0.951 1.634 H20 PVV 43 PVV H21 H21 H 0 1 N N N -6.276 27.246 -29.538 7.629 0.136 0.781 H21 PVV 44 PVV H22 H22 H 0 1 N N N -6.460 25.572 -23.775 1.462 -1.723 -0.554 H22 PVV 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 PVV C16 O2 SING N N 1 PVV O2 C SING N N 2 PVV C5 C DOUB Y N 3 PVV C5 C4 SING Y N 4 PVV C C1 SING Y N 5 PVV C6 C4 SING N N 6 PVV C6 C7 SING N N 7 PVV C4 C3 DOUB Y N 8 PVV C13 N2 SING Y N 9 PVV C13 C12 DOUB Y N 10 PVV N2 C11 DOUB Y N 11 PVV C7 N SING N N 12 PVV C1 O1 SING N N 13 PVV C1 C2 DOUB Y N 14 PVV C12 S SING Y N 15 PVV O1 C15 SING N N 16 PVV C11 N1 SING N N 17 PVV C11 S SING Y N 18 PVV C3 C2 SING Y N 19 PVV C3 C8 SING N N 20 PVV N1 C10 SING N N 21 PVV N C8 SING N N 22 PVV C8 C9 SING N N 23 PVV C8 C14 SING N N 24 PVV C9 C10 SING N N 25 PVV C10 O DOUB N N 26 PVV C5 H1 SING N N 27 PVV C6 H2 SING N N 28 PVV C6 H3 SING N N 29 PVV N1 H4 SING N N 30 PVV C7 H5 SING N N 31 PVV C7 H6 SING N N 32 PVV C9 H7 SING N N 33 PVV C9 H8 SING N N 34 PVV C12 H9 SING N N 35 PVV C13 H10 SING N N 36 PVV C14 H11 SING N N 37 PVV C14 H12 SING N N 38 PVV C14 H13 SING N N 39 PVV C15 H14 SING N N 40 PVV C15 H15 SING N N 41 PVV C15 H16 SING N N 42 PVV N H17 SING N N 43 PVV C16 H19 SING N N 44 PVV C16 H20 SING N N 45 PVV C16 H21 SING N N 46 PVV C2 H22 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 PVV SMILES ACDLabs 12.01 "c32c(C(CC(Nc1nccs1)=O)(C)NCC2)cc(c(c3)OC)OC" PVV InChI InChI 1.03 "InChI=1S/C17H21N3O3S/c1-17(10-15(21)20-16-18-6-7-24-16)12-9-14(23-3)13(22-2)8-11(12)4-5-19-17/h6-9,19H,4-5,10H2,1-3H3,(H,18,20,21)/t17-/m1/s1" PVV InChIKey InChI 1.03 GGTAOAOMAPVDLB-QGZVFWFLSA-N PVV SMILES_CANONICAL CACTVS 3.385 "COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1OC" PVV SMILES CACTVS 3.385 "COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1OC" PVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(c2cc(c(cc2CCN1)OC)OC)CC(=O)Nc3nccs3" PVV SMILES "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(c(cc2CCN1)OC)OC)CC(=O)Nc3nccs3" # # 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 PVV "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide" PVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(1~{R})-6,7-dimethoxy-1-methyl-3,4-dihydro-2~{H}-isoquinolin-1-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PVV "Create component" 2019-08-26 RCSB PVV "Initial release" 2019-11-06 RCSB ##