data_JV5 # _chem_comp.id JV5 _chem_comp.name "~{N}-(1~{H}-benzotriazol-5-yl)-2-(2-methylphenoxy)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-02 _chem_comp.pdbx_modified_date 2019-05-03 _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 282.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JV5 _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 6R8Q _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 JV5 C4 C1 C 0 1 Y N N 0.772 5.321 4.076 5.572 -1.674 0.290 C4 JV5 1 JV5 C5 C2 C 0 1 Y N N -0.384 4.758 4.594 4.234 -1.337 0.232 C5 JV5 2 JV5 C6 C3 C 0 1 Y N N -1.041 5.405 5.631 3.862 -0.027 -0.035 C6 JV5 3 JV5 C7 C4 C 0 1 N N N -2.951 3.957 5.542 1.599 -0.740 0.130 C7 JV5 4 JV5 C8 C5 C 0 1 N N N -4.341 3.994 6.126 0.202 -0.185 0.026 C8 JV5 5 JV5 C10 C6 C 0 1 Y N N -5.715 6.488 8.486 -2.372 0.814 0.737 C10 JV5 6 JV5 C13 C7 C 0 1 Y N N -8.110 5.162 8.092 -4.496 -0.661 -0.269 C13 JV5 7 JV5 C1 C8 C 0 1 Y N N -0.573 6.605 6.164 4.834 0.940 -0.242 C1 JV5 8 JV5 C2 C9 C 0 1 Y N N 0.604 7.128 5.640 6.171 0.597 -0.183 C2 JV5 9 JV5 C3 C10 C 0 1 Y N N 1.266 6.497 4.600 6.540 -0.709 0.083 C3 JV5 10 JV5 C9 C11 C 0 1 Y N N -5.769 5.386 7.631 -2.155 -0.461 0.216 C9 JV5 11 JV5 C12 C12 C 0 1 Y N N -8.055 6.259 8.941 -4.702 0.629 0.255 C12 JV5 12 JV5 N N1 N 0 1 N N N -4.566 5.010 6.988 -0.860 -0.996 0.202 N JV5 13 JV5 C C13 C 0 1 N N N -1.355 7.346 7.217 4.433 2.363 -0.533 C JV5 14 JV5 O O1 O 0 1 N N N -2.186 4.946 6.224 2.546 0.308 -0.094 O JV5 15 JV5 C11 C14 C 0 1 Y N N -6.852 6.932 9.140 -3.628 1.352 0.760 C11 JV5 16 JV5 C14 C15 C 0 1 Y N N -6.973 4.714 7.426 -3.208 -1.200 -0.287 C14 JV5 17 JV5 N1 N2 N 0 1 Y N N -9.317 6.474 9.462 -6.049 0.864 0.117 N1 JV5 18 JV5 N2 N3 N 0 1 Y N N -10.114 5.559 8.967 -6.583 -0.173 -0.429 N2 JV5 19 JV5 N3 N4 N 0 1 Y N N -9.407 4.762 8.142 -5.710 -1.088 -0.671 N3 JV5 20 JV5 O1 O2 O 0 1 N N N -5.165 3.140 5.808 0.033 0.992 -0.215 O1 JV5 21 JV5 H1 H1 H 0 1 N N N 1.287 4.837 3.260 5.863 -2.693 0.502 H1 JV5 22 JV5 H2 H2 H 0 1 N N N -0.767 3.830 4.197 3.479 -2.092 0.393 H2 JV5 23 JV5 H3 H3 H 0 1 N N N -2.504 2.963 5.693 1.751 -1.160 1.124 H3 JV5 24 JV5 H4 H4 H 0 1 N N N -2.987 4.183 4.466 1.737 -1.519 -0.620 H4 JV5 25 JV5 H5 H5 H 0 1 N N N -4.776 7.000 8.639 -1.541 1.380 1.131 H5 JV5 26 JV5 H6 H6 H 0 1 N N N 1.009 8.041 6.051 6.929 1.349 -0.344 H6 JV5 27 JV5 H7 H7 H 0 1 N N N 2.172 6.927 4.198 7.586 -0.975 0.129 H7 JV5 28 JV5 H8 H8 H 0 1 N N N -3.770 5.576 7.202 -0.728 -1.950 0.318 H8 JV5 29 JV5 H9 H9 H 0 1 N N N -1.023 7.024 8.215 4.344 2.914 0.404 H9 JV5 30 JV5 H10 H10 H 0 1 N N N -1.186 8.427 7.106 5.190 2.833 -1.161 H10 JV5 31 JV5 H11 H11 H 0 1 N N N -2.427 7.128 7.099 3.474 2.372 -1.052 H11 JV5 32 JV5 H12 H12 H 0 1 N N N -6.806 7.789 9.796 -3.786 2.338 1.171 H12 JV5 33 JV5 H13 H13 H 0 1 N N N -7.023 3.863 6.763 -3.037 -2.188 -0.689 H13 JV5 34 JV5 H14 H14 H 0 1 N N N -9.576 7.198 10.102 -6.516 1.671 0.384 H14 JV5 35 # # 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 JV5 C4 C5 DOUB Y N 1 JV5 C4 C3 SING Y N 2 JV5 C5 C6 SING Y N 3 JV5 C3 C2 DOUB Y N 4 JV5 C7 C8 SING N N 5 JV5 C7 O SING N N 6 JV5 C6 C1 DOUB Y N 7 JV5 C6 O SING N N 8 JV5 C2 C1 SING Y N 9 JV5 O1 C8 DOUB N N 10 JV5 C8 N SING N N 11 JV5 C1 C SING N N 12 JV5 N C9 SING N N 13 JV5 C14 C9 DOUB Y N 14 JV5 C14 C13 SING Y N 15 JV5 C9 C10 SING Y N 16 JV5 C13 N3 SING Y N 17 JV5 C13 C12 DOUB Y N 18 JV5 N3 N2 DOUB Y N 19 JV5 C10 C11 DOUB Y N 20 JV5 C12 C11 SING Y N 21 JV5 C12 N1 SING Y N 22 JV5 N2 N1 SING Y N 23 JV5 C4 H1 SING N N 24 JV5 C5 H2 SING N N 25 JV5 C7 H3 SING N N 26 JV5 C7 H4 SING N N 27 JV5 C10 H5 SING N N 28 JV5 C2 H6 SING N N 29 JV5 C3 H7 SING N N 30 JV5 N H8 SING N N 31 JV5 C H9 SING N N 32 JV5 C H10 SING N N 33 JV5 C H11 SING N N 34 JV5 C11 H12 SING N N 35 JV5 C14 H13 SING N N 36 JV5 N1 H14 SING N N 37 # # 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 JV5 InChI InChI 1.03 "InChI=1S/C15H14N4O2/c1-10-4-2-3-5-14(10)21-9-15(20)16-11-6-7-12-13(8-11)18-19-17-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)" JV5 InChIKey InChI 1.03 VIBQPIOMWNLUQT-UHFFFAOYSA-N JV5 SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1OCC(=O)Nc2ccc3[nH]nnc3c2" JV5 SMILES CACTVS 3.385 "Cc1ccccc1OCC(=O)Nc2ccc3[nH]nnc3c2" JV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1OCC(=O)Nc2ccc3c(c2)nn[nH]3" JV5 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1OCC(=O)Nc2ccc3c(c2)nn[nH]3" # _pdbx_chem_comp_identifier.comp_id JV5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-(1~{H}-benzotriazol-5-yl)-2-(2-methylphenoxy)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 JV5 "Create component" 2019-04-02 RCSB JV5 "Initial release" 2019-05-08 RCSB ##