data_1VE # _chem_comp.id 1VE _chem_comp.name "(4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 335.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VE _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 4OYA _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 1VE C2 C1 C 0 1 Y N N 17.290 20.704 -1.016 -6.182 -1.130 0.001 C2 1VE 1 1VE C6 C2 C 0 1 Y N N 18.094 21.872 -1.149 -4.943 -0.318 0.001 C6 1VE 2 1VE C7 C3 C 0 1 N N N 17.611 23.218 -1.558 -3.535 -0.777 -0.003 C7 1VE 3 1VE C10 C4 C 0 1 Y N N 19.497 24.522 -0.475 -2.723 1.578 -0.006 C10 1VE 4 1VE C11 C5 C 0 1 Y N N 20.170 25.717 -0.267 -1.694 2.497 -0.004 C11 1VE 5 1VE C12 C6 C 0 1 Y N N 19.725 26.877 -0.868 -0.379 2.070 -0.003 C12 1VE 6 1VE C13 C7 C 0 1 Y N N 18.620 26.839 -1.690 -0.084 0.713 -0.004 C13 1VE 7 1VE C15 C8 C 0 1 N N N 16.818 28.310 -2.423 2.216 1.315 -0.001 C15 1VE 8 1VE C16 C9 C 0 1 Y N N 16.374 28.084 -3.825 3.579 0.672 -0.001 C16 1VE 9 1VE C19 C10 C 0 1 Y N N 14.628 26.548 -6.522 7.129 0.579 0.003 C19 1VE 10 1VE C21 C11 C 0 1 Y N N 15.329 28.061 -8.253 7.372 -1.802 0.002 C21 1VE 11 1VE C22 C12 C 0 1 Y N N 16.071 28.790 -7.332 6.003 -1.967 0.000 C22 1VE 12 1VE C23 C13 C 0 1 Y N N 16.091 28.393 -5.990 5.177 -0.851 -0.000 C23 1VE 13 1VE C26 C14 C 0 1 Y N N 17.929 25.658 -1.883 -1.108 -0.219 -0.006 C26 1VE 14 1VE N1 N1 N 0 1 N N N 15.953 20.611 -1.196 -6.315 -2.511 0.001 N1 1VE 15 1VE N3 N2 N 0 1 Y N N 18.038 19.701 -0.661 -7.122 -0.213 0.005 N3 1VE 16 1VE O4 O1 O 0 1 Y N N 19.307 20.214 -0.572 -6.616 0.884 0.008 O4 1VE 17 1VE N5 N3 N 0 1 Y N N 19.333 21.561 -0.890 -5.408 0.913 0.006 N5 1VE 18 1VE O8 O2 O 0 1 N N N 16.541 23.279 -2.154 -3.283 -1.965 -0.008 O8 1VE 19 1VE C9 C15 C 0 1 Y N N 18.368 24.479 -1.286 -2.437 0.211 -0.002 C9 1VE 20 1VE O14 O3 O 0 1 N N N 18.213 28.053 -2.255 1.211 0.299 -0.003 O14 1VE 21 1VE N17 N4 N 0 1 Y N N 15.552 27.115 -4.230 4.708 1.319 0.001 N17 1VE 22 1VE C18 C16 C 0 1 Y N N 15.377 27.287 -5.586 5.740 0.436 0.002 C18 1VE 23 1VE C20 C17 C 0 1 Y N N 14.616 26.943 -7.850 7.927 -0.530 0.003 C20 1VE 24 1VE N24 N5 N 0 1 Y N N 16.691 28.867 -4.867 3.808 -0.669 0.004 N24 1VE 25 1VE H29 H1 H 0 1 N N N 19.853 23.618 -0.003 -3.749 1.916 -0.006 H29 1VE 26 1VE H30 H2 H 0 1 N N N 21.044 25.740 0.367 -1.917 3.554 -0.004 H30 1VE 27 1VE H31 H3 H 0 1 N N N 20.241 27.810 -0.695 0.422 2.795 -0.001 H31 1VE 28 1VE H33 H4 H 0 1 N N N 16.614 29.356 -2.150 2.106 1.934 0.889 H33 1VE 29 1VE H32 H5 H 0 1 N N N 16.251 27.641 -1.759 2.107 1.935 -0.891 H32 1VE 30 1VE H34 H6 H 0 1 N N N 14.067 25.680 -6.207 7.572 1.564 0.004 H34 1VE 31 1VE H36 H7 H 0 1 N N N 15.308 28.367 -9.288 8.017 -2.669 0.002 H36 1VE 32 1VE H37 H8 H 0 1 N N N 16.629 29.658 -7.650 5.576 -2.958 -0.001 H37 1VE 33 1VE H38 H9 H 0 1 N N N 17.043 25.649 -2.501 -0.880 -1.274 -0.007 H38 1VE 34 1VE H28 H10 H 0 1 N N N 15.656 19.673 -1.015 -7.198 -2.913 0.005 H28 1VE 35 1VE H27 H11 H 0 1 N N N 15.488 21.235 -0.568 -5.526 -3.075 -0.003 H27 1VE 36 1VE H35 H13 H 0 1 N N N 14.049 26.377 -8.574 9.002 -0.416 0.004 H35 1VE 37 1VE H25 H14 H 0 1 N N N 17.278 29.675 -4.824 3.135 -1.367 0.004 H25 1VE 38 # 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 1VE C21 C20 DOUB Y N 1 1VE C21 C22 SING Y N 2 1VE C20 C19 SING Y N 3 1VE C22 C23 DOUB Y N 4 1VE C19 C18 DOUB Y N 5 1VE C23 C18 SING Y N 6 1VE C23 N24 SING Y N 7 1VE C18 N17 SING Y N 8 1VE N24 C16 SING Y N 9 1VE N17 C16 DOUB Y N 10 1VE C16 C15 SING N N 11 1VE C15 O14 SING N N 12 1VE O14 C13 SING N N 13 1VE O8 C7 DOUB N N 14 1VE C26 C13 DOUB Y N 15 1VE C26 C9 SING Y N 16 1VE C13 C12 SING Y N 17 1VE C7 C9 SING N N 18 1VE C7 C6 SING N N 19 1VE C9 C10 DOUB Y N 20 1VE N1 C2 SING N N 21 1VE C6 C2 SING Y N 22 1VE C6 N5 DOUB Y N 23 1VE C2 N3 DOUB Y N 24 1VE N5 O4 SING Y N 25 1VE C12 C11 DOUB Y N 26 1VE N3 O4 SING Y N 27 1VE C10 C11 SING Y N 28 1VE C10 H29 SING N N 29 1VE C11 H30 SING N N 30 1VE C12 H31 SING N N 31 1VE C15 H33 SING N N 32 1VE C15 H32 SING N N 33 1VE C19 H34 SING N N 34 1VE C21 H36 SING N N 35 1VE C22 H37 SING N N 36 1VE C26 H38 SING N N 37 1VE N1 H28 SING N N 38 1VE N1 H27 SING N N 39 1VE C20 H35 SING N N 40 1VE N24 H25 SING N N 41 # 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 1VE SMILES ACDLabs 12.01 "O=C(c3cccc(OCc2nc1ccccc1n2)c3)c4nonc4N" 1VE InChI InChI 1.03 "InChI=1S/C17H13N5O3/c18-17-15(21-25-22-17)16(23)10-4-3-5-11(8-10)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H2,18,22)(H,19,20)" 1VE InChIKey InChI 1.03 BVOFVPANMGREFZ-UHFFFAOYSA-N 1VE SMILES_CANONICAL CACTVS 3.385 "Nc1nonc1C(=O)c2cccc(OCc3[nH]c4ccccc4n3)c2" 1VE SMILES CACTVS 3.385 "Nc1nonc1C(=O)c2cccc(OCc3[nH]c4ccccc4n3)c2" 1VE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)COc3cccc(c3)C(=O)c4c(non4)N" 1VE SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)COc3cccc(c3)C(=O)c4c(non4)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 1VE "SYSTEMATIC NAME" ACDLabs 12.01 "(4-amino-1,2,5-oxadiazol-3-yl)[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone" 1VE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VE "Create component" 2014-02-18 RCSB 1VE "Initial release" 2014-04-02 RCSB 1VE "Modify descriptor" 2014-09-05 RCSB #