data_NVC # _chem_comp.id NVC _chem_comp.name "N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 359.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVC _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 3E3U _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 NVC O28 O28 O 0 1 N N N 20.362 53.795 15.913 0.130 -0.486 1.418 O28 NVC 1 NVC C27 C27 C 0 1 N N N 20.142 54.994 15.930 0.765 0.273 0.715 C27 NVC 2 NVC C29 C29 C 0 1 N N R 18.709 55.504 15.926 2.084 -0.166 0.133 C29 NVC 3 NVC C40 C40 C 0 1 N N N 17.901 55.091 17.160 2.388 -1.598 0.578 C40 NVC 4 NVC C43 C43 C 0 1 N N N 18.550 55.556 18.472 1.372 -2.553 -0.050 C43 NVC 5 NVC C46 C46 C 0 1 N N N 17.692 55.061 19.632 1.604 -3.968 0.484 C46 NVC 6 NVC C49 C49 C 0 1 N N N 18.339 55.303 20.979 0.589 -4.924 -0.145 C49 NVC 7 NVC C31 C31 C 0 1 N N N 18.069 54.923 14.659 3.193 0.767 0.623 C31 NVC 8 NVC N34 N34 N 0 1 N N N 16.763 55.517 14.395 4.462 0.387 -0.002 N34 NVC 9 NVC O35 O35 O 0 1 N N N 16.757 56.832 13.917 5.437 -0.317 0.746 O35 NVC 10 NVC C37 C37 C 0 1 N N N 15.742 54.828 14.606 4.702 0.709 -1.289 C37 NVC 11 NVC O39 O39 O 0 1 N N N 14.722 55.389 14.593 5.753 0.394 -1.806 O39 NVC 12 NVC N17 N17 N 0 1 N N N 21.145 55.880 15.898 0.288 1.505 0.451 N17 NVC 13 NVC C15 C15 C 0 1 N N S 22.533 55.408 15.859 -0.982 2.057 0.947 C15 NVC 14 NVC C24 C24 C 0 1 N N N 23.373 56.655 15.621 -1.119 3.481 0.369 C24 NVC 15 NVC C21 C21 C 0 1 N N N 22.516 57.768 16.209 -0.193 3.442 -0.876 C21 NVC 16 NVC C18 C18 C 0 1 N N N 21.080 57.351 15.888 0.955 2.525 -0.377 C18 NVC 17 NVC C3 C3 C 0 1 Y N N 22.896 54.862 17.179 -2.130 1.201 0.479 C3 NVC 18 NVC O1 O1 O 0 1 Y N N 23.708 53.771 17.152 -3.153 0.801 1.251 O1 NVC 19 NVC C6 C6 C 0 1 Y N N 23.892 53.472 18.508 -3.985 0.053 0.493 C6 NVC 20 NVC C5 C5 C 0 1 Y N N 23.200 54.364 19.305 -3.418 0.014 -0.789 C5 NVC 21 NVC N4 N4 N 0 1 Y N N 22.569 55.221 18.446 -2.275 0.749 -0.730 N4 NVC 22 NVC C7 C7 C 0 1 Y N N 24.656 52.427 19.007 -5.177 -0.611 0.742 C7 NVC 23 NVC C9 C9 C 0 1 Y N N 24.698 52.311 20.395 -5.800 -1.307 -0.273 C9 NVC 24 NVC C11 C11 C 0 1 Y N N 24.004 53.205 21.210 -5.242 -1.349 -1.543 C11 NVC 25 NVC C13 C13 C 0 1 Y N N 23.234 54.242 20.689 -4.060 -0.695 -1.807 C13 NVC 26 NVC H29 H29 H 0 1 N N N 18.712 56.604 15.946 2.031 -0.127 -0.955 H29 NVC 27 NVC H40 H40 H 0 1 N N N 16.900 55.542 17.088 3.392 -1.873 0.257 H40 NVC 28 NVC H40A H40A H 0 0 N N N 17.856 53.992 17.179 2.323 -1.662 1.664 H40A NVC 29 NVC H43 H43 H 0 1 N N N 19.565 55.141 18.554 0.362 -2.230 0.205 H43 NVC 30 NVC H43A H43A H 0 0 N N N 18.618 56.654 18.493 1.492 -2.550 -1.134 H43A NVC 31 NVC H46 H46 H 0 1 N N N 16.731 55.595 19.607 2.614 -4.292 0.229 H46 NVC 32 NVC H46A H46A H 0 0 N N N 17.562 53.975 19.513 1.485 -3.972 1.567 H46A NVC 33 NVC H49 H49 H 0 1 N N N 19.431 55.362 20.857 0.754 -5.932 0.236 H49 NVC 34 NVC H49A H49A H 0 0 N N N 17.966 56.248 21.400 -0.421 -4.601 0.110 H49A NVC 35 NVC H49B H49B H 0 0 N N N 18.090 54.475 21.659 0.708 -4.921 -1.228 H49B NVC 36 NVC H31 H31 H 0 1 N N N 18.730 55.127 13.804 2.949 1.795 0.355 H31 NVC 37 NVC H31A H31A H 0 0 N N N 17.932 53.842 14.807 3.283 0.686 1.707 H31A NVC 38 NVC HO35 HO35 H 0 0 N N N 16.756 57.436 14.650 6.240 -0.523 0.249 HO35 NVC 39 NVC H37 H37 H 0 1 N N N 15.803 53.766 14.791 3.959 1.246 -1.859 H37 NVC 40 NVC H15 H15 H 0 1 N N N 22.682 54.635 15.091 -0.967 2.099 2.036 H15 NVC 41 NVC H24 H24 H 0 1 N N N 24.350 56.588 16.122 -2.150 3.681 0.076 H24 NVC 42 NVC H24A H24A H 0 0 N N N 23.614 56.814 14.560 -0.770 4.224 1.086 H24A NVC 43 NVC H21 H21 H 0 1 N N N 22.671 57.859 17.294 -0.706 3.001 -1.730 H21 NVC 44 NVC H21A H21A H 0 0 N N N 22.768 58.754 15.791 0.180 4.437 -1.117 H21A NVC 45 NVC H18 H18 H 0 1 N N N 20.756 57.735 14.910 1.666 3.095 0.222 H18 NVC 46 NVC H18A H18A H 0 0 N N N 20.347 57.752 16.604 1.460 2.057 -1.222 H18A NVC 47 NVC H7 H7 H 0 1 N N N 25.186 51.745 18.359 -5.616 -0.583 1.728 H7 NVC 48 NVC H9 H9 H 0 1 N N N 25.276 51.518 20.846 -6.728 -1.823 -0.078 H9 NVC 49 NVC H11 H11 H 0 1 N N N 24.066 53.089 22.282 -5.739 -1.897 -2.329 H11 NVC 50 NVC H13 H13 H 0 1 N N N 22.689 54.919 21.330 -3.630 -0.730 -2.797 H13 NVC 51 # 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 NVC O28 C27 DOUB N N 1 NVC C27 C29 SING N N 2 NVC C27 N17 SING N N 3 NVC C29 C40 SING N N 4 NVC C29 C31 SING N N 5 NVC C40 C43 SING N N 6 NVC C43 C46 SING N N 7 NVC C46 C49 SING N N 8 NVC C31 N34 SING N N 9 NVC N34 O35 SING N N 10 NVC N34 C37 SING N N 11 NVC C37 O39 DOUB N N 12 NVC N17 C15 SING N N 13 NVC N17 C18 SING N N 14 NVC C15 C24 SING N N 15 NVC C15 C3 SING N N 16 NVC C24 C21 SING N N 17 NVC C21 C18 SING N N 18 NVC C3 O1 SING Y N 19 NVC C3 N4 DOUB Y N 20 NVC O1 C6 SING Y N 21 NVC C6 C5 DOUB Y N 22 NVC C6 C7 SING Y N 23 NVC C5 N4 SING Y N 24 NVC C5 C13 SING Y N 25 NVC C7 C9 DOUB Y N 26 NVC C9 C11 SING Y N 27 NVC C11 C13 DOUB Y N 28 NVC C29 H29 SING N N 29 NVC C40 H40 SING N N 30 NVC C40 H40A SING N N 31 NVC C43 H43 SING N N 32 NVC C43 H43A SING N N 33 NVC C46 H46 SING N N 34 NVC C46 H46A SING N N 35 NVC C49 H49 SING N N 36 NVC C49 H49A SING N N 37 NVC C49 H49B SING N N 38 NVC C31 H31 SING N N 39 NVC C31 H31A SING N N 40 NVC O35 HO35 SING N N 41 NVC C37 H37 SING N N 42 NVC C15 H15 SING N N 43 NVC C24 H24 SING N N 44 NVC C24 H24A SING N N 45 NVC C21 H21 SING N N 46 NVC C21 H21A SING N N 47 NVC C18 H18 SING N N 48 NVC C18 H18A SING N N 49 NVC C7 H7 SING N N 50 NVC C9 H9 SING N N 51 NVC C11 H11 SING N N 52 NVC C13 H13 SING N N 53 # 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 NVC SMILES ACDLabs 10.04 "O=CN(O)CC(C(=O)N3CCCC3c1nc2ccccc2o1)CCCC" NVC SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c2oc3ccccc3n2" NVC SMILES CACTVS 3.341 "CCCC[CH](CN(O)C=O)C(=O)N1CCC[CH]1c2oc3ccccc3n2" NVC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@H](CN(C=O)O)C(=O)N1CCC[C@H]1c2nc3ccccc3o2" NVC SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(CN(C=O)O)C(=O)N1CCCC1c2nc3ccccc3o2" NVC InChI InChI 1.03 "InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1" NVC InChIKey InChI 1.03 QDDZLTVSNABZIK-ZBFHGGJFSA-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 NVC "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide" NVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonylhexyl]-N-hydroxy-methanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NVC "Create component" 2008-08-15 RCSB NVC "Modify aromatic_flag" 2011-06-04 RCSB NVC "Modify descriptor" 2011-06-04 RCSB #