data_0VC # _chem_comp.id 0VC _chem_comp.name "3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-06 _chem_comp.pdbx_modified_date 2013-10-11 _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 262.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0VC _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 4FRR _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 0VC C18 C18 C 0 1 N N N 131.937 22.509 9.317 7.234 2.194 -0.850 C18 0VC 1 0VC O17 O17 O 0 1 N N N 130.724 22.269 8.586 6.262 1.751 0.100 O17 0VC 2 0VC C16 C16 C 0 1 N N N 130.922 21.469 7.394 5.283 0.862 -0.441 C16 0VC 3 0VC C15 C15 C 0 1 N N N 129.637 20.741 6.996 4.300 0.454 0.658 C15 0VC 4 0VC C13 C13 C 0 1 N N R 128.740 21.506 6.021 3.253 -0.498 0.078 C13 0VC 5 0VC C12 C12 C 0 1 N N S 127.254 21.313 6.352 2.106 -0.929 0.995 C12 0VC 6 0VC C14 C14 C 0 1 N N N 127.864 20.565 5.174 3.211 -1.924 0.632 C14 0VC 7 0VC C6 C6 C 0 1 Y N N 126.458 22.562 6.063 0.752 -1.133 0.367 C6 0VC 8 0VC C5 C5 C 0 1 Y N N 125.227 22.664 6.712 0.579 -2.070 -0.634 C5 0VC 9 0VC N4 N4 N 0 1 Y N N 124.425 23.721 6.573 -0.602 -2.256 -1.191 N4 0VC 10 0VC C3 C3 C 0 1 Y N N 124.761 24.765 5.812 -1.661 -1.563 -0.822 C3 0VC 11 0VC C2 C2 C 0 1 Y N N 125.963 24.738 5.120 -1.566 -0.604 0.176 C2 0VC 12 0VC C1 C1 C 0 1 Y N N 126.844 23.637 5.237 -0.337 -0.386 0.789 C1 0VC 13 0VC O7 O7 O 0 1 N N N 126.237 25.850 4.390 -2.662 0.105 0.557 O7 0VC 14 0VC C39 C39 C 0 1 N N N 127.161 25.837 3.303 -3.886 -0.179 -0.122 C39 0VC 15 0VC C8 C8 C 0 1 N N S 126.929 27.102 2.494 -4.998 0.710 0.439 C8 0VC 16 0VC C9 C9 C 0 1 N N N 126.994 28.384 3.330 -6.391 0.401 -0.140 C9 0VC 17 0VC C10 C10 C 0 1 N N N 125.487 28.586 3.070 -6.592 1.925 -0.210 C10 0VC 18 0VC N11 N11 N 0 1 N N N 125.508 27.351 2.269 -5.115 2.019 -0.241 N11 0VC 19 0VC H1 H1 H 0 1 N N N 131.716 23.119 10.205 6.734 2.722 -1.661 H1 0VC 20 0VC H2 H2 H 0 1 N N N 132.372 21.549 9.631 7.940 2.865 -0.361 H2 0VC 21 0VC H3 H3 H 0 1 N N N 132.653 23.043 8.675 7.768 1.333 -1.251 H3 0VC 22 0VC H4 H4 H 0 1 N N N 131.710 20.726 7.587 4.743 1.362 -1.245 H4 0VC 23 0VC H5 H5 H 0 1 N N N 131.232 22.126 6.568 5.778 -0.027 -0.834 H5 0VC 24 0VC H6 H6 H 0 1 N N N 129.058 20.544 7.911 4.841 -0.046 1.462 H6 0VC 25 0VC H7 H7 H 0 1 N N N 129.916 19.786 6.526 3.806 1.343 1.051 H7 0VC 26 0VC H8 H8 H 0 1 N N N 129.084 22.459 5.594 3.027 -0.361 -0.979 H8 0VC 27 0VC H9 H9 H 0 1 N N N 127.003 20.735 7.254 2.098 -0.535 2.011 H9 0VC 28 0VC H10 H10 H 0 1 N N N 127.592 20.845 4.145 2.957 -2.725 -0.062 H10 0VC 29 0VC H11 H11 H 0 1 N N N 128.012 19.477 5.231 3.930 -2.183 1.408 H11 0VC 30 0VC H12 H12 H 0 1 N N N 124.911 21.854 7.353 1.422 -2.658 -0.965 H12 0VC 31 0VC H13 H13 H 0 1 N N N 124.105 25.620 5.736 -2.611 -1.743 -1.302 H13 0VC 32 0VC H14 H14 H 0 1 N N N 127.786 23.621 4.708 -0.231 0.353 1.570 H14 0VC 33 0VC H15 H15 H 0 1 N N N 126.989 24.951 2.674 -3.765 0.019 -1.187 H15 0VC 34 0VC H16 H16 H 0 1 N N N 128.192 25.820 3.686 -4.149 -1.226 0.025 H16 0VC 35 0VC H17 H17 H 0 1 N N N 127.544 27.152 1.584 -4.980 0.778 1.526 H17 0VC 36 0VC H18 H18 H 0 1 N N N 127.255 28.225 4.387 -6.363 -0.084 -1.116 H18 0VC 37 0VC H19 H19 H 0 1 N N N 127.637 29.170 2.907 -7.057 -0.100 0.563 H19 0VC 38 0VC H20 H20 H 0 1 N N N 125.240 29.495 2.501 -7.073 2.263 -1.128 H20 0VC 39 0VC H21 H21 H 0 1 N N N 124.858 28.535 3.971 -7.042 2.351 0.687 H21 0VC 40 0VC H22 H22 H 0 1 N N N 125.283 27.503 1.307 -4.788 2.766 0.353 H22 0VC 41 # 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 0VC N11 C8 SING N N 1 0VC N11 C10 SING N N 2 0VC C8 C39 SING N N 3 0VC C8 C9 SING N N 4 0VC C10 C9 SING N N 5 0VC C39 O7 SING N N 6 0VC O7 C2 SING N N 7 0VC C2 C1 DOUB Y N 8 0VC C2 C3 SING Y N 9 0VC C14 C13 SING N N 10 0VC C14 C12 SING N N 11 0VC C1 C6 SING Y N 12 0VC C3 N4 DOUB Y N 13 0VC C13 C12 SING N N 14 0VC C13 C15 SING N N 15 0VC C6 C12 SING N N 16 0VC C6 C5 DOUB Y N 17 0VC N4 C5 SING Y N 18 0VC C15 C16 SING N N 19 0VC C16 O17 SING N N 20 0VC O17 C18 SING N N 21 0VC C18 H1 SING N N 22 0VC C18 H2 SING N N 23 0VC C18 H3 SING N N 24 0VC C16 H4 SING N N 25 0VC C16 H5 SING N N 26 0VC C15 H6 SING N N 27 0VC C15 H7 SING N N 28 0VC C13 H8 SING N N 29 0VC C12 H9 SING N N 30 0VC C14 H10 SING N N 31 0VC C14 H11 SING N N 32 0VC C5 H12 SING N N 33 0VC C3 H13 SING N N 34 0VC C1 H14 SING N N 35 0VC C39 H15 SING N N 36 0VC C39 H16 SING N N 37 0VC C8 H17 SING N N 38 0VC C9 H18 SING N N 39 0VC C9 H19 SING N N 40 0VC C10 H20 SING N N 41 0VC C10 H21 SING N N 42 0VC N11 H22 SING N N 43 # 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 0VC SMILES ACDLabs 12.01 "n2cc(OCC1NCC1)cc(c2)C3CC3CCOC" 0VC InChI InChI 1.03 "InChI=1S/C15H22N2O2/c1-18-5-3-11-7-15(11)12-6-14(9-16-8-12)19-10-13-2-4-17-13/h6,8-9,11,13,15,17H,2-5,7,10H2,1H3/t11-,13-,15-/m0/s1" 0VC InChIKey InChI 1.03 NMIIKXFGCKOYRV-WHOFXGATSA-N 0VC SMILES_CANONICAL CACTVS 3.370 "COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2" 0VC SMILES CACTVS 3.370 "COCC[CH]1C[CH]1c2cncc(OC[CH]3CCN3)c2" 0VC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCC[C@H]1C[C@@H]1c2cc(cnc2)OC[C@@H]3CCN3" 0VC SMILES "OpenEye OEToolkits" 1.7.6 "COCCC1CC1c2cc(cnc2)OCC3CCN3" # 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 0VC "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine" 0VC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0VC "Create component" 2012-07-06 RCSB 0VC "Initial release" 2013-10-16 RCSB #