data_VO1 # _chem_comp.id VO1 _chem_comp.name "3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _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 297.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VO1 _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 4MLE _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 VO1 C1 C1 C 0 1 Y N N 38.092 16.542 60.769 2.427 -0.716 0.003 C1 VO1 1 VO1 N2 N2 N 0 1 Y N N 37.875 16.735 59.442 2.812 -1.954 -0.001 N2 VO1 2 VO1 C3 C3 C 0 1 Y N N 36.665 17.357 59.223 4.115 -2.174 0.000 C3 VO1 3 VO1 C4 C4 C 0 1 Y N N 35.949 17.640 60.366 4.864 -1.071 0.006 C4 VO1 4 VO1 S5 S5 S 0 1 Y N N 36.823 17.117 61.759 3.785 0.322 0.002 S5 VO1 5 VO1 C6 C6 C 0 1 N N N 36.258 17.652 57.827 4.707 -3.560 -0.004 C6 VO1 6 VO1 N7 N7 N 0 1 N N N 39.219 15.946 61.206 1.105 -0.295 0.002 N7 VO1 7 VO1 C8 C8 C 0 1 Y N N 39.641 15.695 62.502 0.807 1.066 0.001 C8 VO1 8 VO1 N9 N9 N 0 1 Y N N 38.858 16.143 63.506 1.790 1.953 -0.005 N9 VO1 9 VO1 C10 C10 C 0 1 Y N N 39.250 15.922 64.780 1.551 3.251 -0.006 C10 VO1 10 VO1 C11 C11 C 0 1 Y N N 40.430 15.247 65.085 0.259 3.736 -0.002 C11 VO1 11 VO1 C12 C12 C 0 1 Y N N 41.232 14.777 64.047 -0.803 2.842 0.004 C12 VO1 12 VO1 C13 C13 C 0 1 Y N N 40.832 15.004 62.738 -0.524 1.484 -0.000 C13 VO1 13 VO1 O14 O14 O 0 1 N N N 41.598 14.552 61.690 -1.533 0.572 -0.000 O14 VO1 14 VO1 C15 C15 C 0 1 N N N 42.859 13.982 62.085 -2.868 1.081 -0.001 C15 VO1 15 VO1 C16 C16 C 0 1 Y N N 42.776 12.472 62.152 -3.844 -0.067 -0.001 C16 VO1 16 VO1 C17 C17 C 0 1 Y N N 43.935 11.695 61.966 -4.287 -0.599 -1.197 C17 VO1 17 VO1 C18 C18 C 0 1 Y N N 43.865 10.298 62.035 -5.182 -1.652 -1.197 C18 VO1 18 VO1 C19 C19 C 0 1 Y N N 42.639 9.674 62.292 -5.634 -2.174 0.001 C19 VO1 19 VO1 C20 C20 C 0 1 Y N N 41.485 10.443 62.476 -5.191 -1.643 1.197 C20 VO1 20 VO1 C21 C21 C 0 1 Y N N 41.552 11.840 62.408 -4.292 -0.593 1.197 C21 VO1 21 VO1 H1 H1 H 0 1 N N N 34.981 18.119 60.387 5.943 -1.037 0.008 H1 VO1 22 VO1 H2 H2 H 0 1 N N N 37.040 17.304 57.135 4.851 -3.890 -1.032 H2 VO1 23 VO1 H3 H3 H 0 1 N N N 35.314 17.134 57.603 5.667 -3.546 0.512 H3 VO1 24 VO1 H4 H4 H 0 1 N N N 36.119 18.737 57.707 4.030 -4.246 0.506 H4 VO1 25 VO1 H5 H5 H 0 1 N N N 39.844 15.639 60.488 0.388 -0.948 0.002 H5 VO1 26 VO1 H6 H6 H 0 1 N N N 38.629 16.280 65.588 2.380 3.944 -0.011 H6 VO1 27 VO1 H7 H7 H 0 1 N N N 40.720 15.090 66.114 0.076 4.800 -0.003 H7 VO1 28 VO1 H8 H8 H 0 1 N N N 42.148 14.246 64.258 -1.824 3.197 0.007 H8 VO1 29 VO1 H9 H9 H 0 1 N N N 43.628 14.268 61.352 -3.025 1.692 0.888 H9 VO1 30 VO1 H10 H10 H 0 1 N N N 43.135 14.371 63.076 -3.024 1.690 -0.892 H10 VO1 31 VO1 H11 H11 H 0 1 N N N 44.881 12.178 61.770 -3.933 -0.191 -2.133 H11 VO1 32 VO1 H12 H12 H 0 1 N N N 44.755 9.704 61.890 -5.528 -2.067 -2.132 H12 VO1 33 VO1 H13 H13 H 0 1 N N N 42.584 8.597 62.348 -6.334 -2.997 0.001 H13 VO1 34 VO1 H14 H14 H 0 1 N N N 40.540 9.958 62.671 -5.544 -2.051 2.133 H14 VO1 35 VO1 H15 H15 H 0 1 N N N 40.660 12.431 62.553 -3.943 -0.180 2.132 H15 VO1 36 # 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 VO1 C6 C3 SING N N 1 VO1 C3 N2 SING Y N 2 VO1 C3 C4 DOUB Y N 3 VO1 N2 C1 DOUB Y N 4 VO1 C4 S5 SING Y N 5 VO1 C1 N7 SING N N 6 VO1 C1 S5 SING Y N 7 VO1 N7 C8 SING N N 8 VO1 O14 C15 SING N N 9 VO1 O14 C13 SING N N 10 VO1 C17 C18 DOUB Y N 11 VO1 C17 C16 SING Y N 12 VO1 C18 C19 SING Y N 13 VO1 C15 C16 SING N N 14 VO1 C16 C21 DOUB Y N 15 VO1 C19 C20 DOUB Y N 16 VO1 C21 C20 SING Y N 17 VO1 C8 C13 DOUB Y N 18 VO1 C8 N9 SING Y N 19 VO1 C13 C12 SING Y N 20 VO1 N9 C10 DOUB Y N 21 VO1 C12 C11 DOUB Y N 22 VO1 C10 C11 SING Y N 23 VO1 C4 H1 SING N N 24 VO1 C6 H2 SING N N 25 VO1 C6 H3 SING N N 26 VO1 C6 H4 SING N N 27 VO1 N7 H5 SING N N 28 VO1 C10 H6 SING N N 29 VO1 C11 H7 SING N N 30 VO1 C12 H8 SING N N 31 VO1 C15 H9 SING N N 32 VO1 C15 H10 SING N N 33 VO1 C17 H11 SING N N 34 VO1 C18 H12 SING N N 35 VO1 C19 H13 SING N N 36 VO1 C20 H14 SING N N 37 VO1 C21 H15 SING N N 38 # 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 VO1 SMILES ACDLabs 12.01 "n2cccc(OCc1ccccc1)c2Nc3nc(cs3)C" VO1 InChI InChI 1.03 "InChI=1S/C16H15N3OS/c1-12-11-21-16(18-12)19-15-14(8-5-9-17-15)20-10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,17,18,19)" VO1 InChIKey InChI 1.03 LPJWCRSWBACCSH-UHFFFAOYSA-N VO1 SMILES_CANONICAL CACTVS 3.385 "Cc1csc(Nc2ncccc2OCc3ccccc3)n1" VO1 SMILES CACTVS 3.385 "Cc1csc(Nc2ncccc2OCc3ccccc3)n1" VO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1csc(n1)Nc2c(cccn2)OCc3ccccc3" VO1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1csc(n1)Nc2c(cccn2)OCc3ccccc3" # 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 VO1 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine" VO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methyl-N-(3-phenylmethoxypyridin-2-yl)-1,3-thiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VO1 "Create component" 2013-09-10 RCSB VO1 "Initial release" 2013-09-25 RCSB #