data_V16 # _chem_comp.id V16 _chem_comp.name "N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-26 _chem_comp.pdbx_modified_date 2018-06-15 _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 206.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V16 _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 6C94 _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 V16 N N1 N 0 1 N N N -11.187 74.646 123.521 2.667 0.058 -0.154 N V16 1 V16 C C1 C 0 1 N N N -19.236 76.329 125.655 -5.956 -0.326 -1.344 C V16 2 V16 O O1 O 0 1 N N N -8.646 74.302 122.948 5.320 0.159 -0.594 O V16 3 V16 C1 C2 C 0 1 N N N -18.458 75.478 126.562 -5.173 -0.207 -0.035 C1 V16 4 V16 C10 C3 C 0 1 N N N -11.795 75.355 126.190 1.262 2.531 -0.073 C10 V16 5 V16 C11 C4 C 0 1 Y N N -14.194 75.459 125.454 -0.780 1.182 0.452 C11 V16 6 V16 C2 C5 C 0 1 N N N -17.223 74.885 125.881 -3.674 -0.176 -0.338 C2 V16 7 V16 C3 C6 C 0 1 N N N -16.615 75.781 124.856 -2.891 -0.058 0.971 C3 V16 8 V16 C4 C7 C 0 1 Y N N -15.206 75.378 124.509 -1.414 -0.027 0.672 C4 V16 9 V16 C5 C8 C 0 1 Y N N -14.866 75.031 123.219 -0.696 -1.208 0.618 C5 V16 10 V16 C6 C9 C 0 1 Y N N -13.550 74.803 122.868 0.657 -1.183 0.344 C6 V16 11 V16 C7 C10 C 0 1 Y N N -12.539 74.926 123.819 1.297 0.030 0.123 C7 V16 12 V16 C8 C11 C 0 1 N N N -10.743 74.091 122.374 3.407 -1.103 -0.092 C8 V16 13 V16 C9 C12 C 0 1 Y N N -12.856 75.246 125.132 0.572 1.214 0.172 C9 V16 14 V16 N1 N2 N 0 1 N N N -9.558 73.819 122.013 4.689 -1.061 -0.250 N1 V16 15 V16 H1 H1 H 0 1 N N N -20.110 76.731 126.188 -5.732 0.531 -1.980 H1 V16 16 V16 H2 H2 H 0 1 N N N -18.608 77.160 125.303 -5.670 -1.244 -1.857 H2 V16 17 V16 H3 H3 H 0 1 N N N -19.573 75.734 124.793 -7.024 -0.348 -1.128 H3 V16 18 V16 H4 H4 H 0 1 N N N -7.763 74.093 122.667 6.269 0.076 -0.765 H4 V16 19 V16 H5 H5 H 0 1 N N N -18.133 76.082 127.422 -5.459 0.711 0.478 H5 V16 20 V16 H6 H6 H 0 1 N N N -19.099 74.655 126.913 -5.397 -1.063 0.601 H6 V16 21 V16 H7 H7 H 0 1 N N N -11.424 76.390 126.233 1.226 2.767 -1.137 H7 V16 22 V16 H8 H8 H 0 1 N N N -12.220 75.077 127.166 0.757 3.316 0.490 H8 V16 23 V16 H9 H9 H 0 1 N N N -10.963 74.677 125.946 2.300 2.463 0.250 H9 V16 24 V16 H10 H10 H 0 1 N N N -14.453 75.696 126.476 -1.343 2.102 0.495 H10 V16 25 V16 H11 H11 H 0 1 N N N -17.515 73.944 125.391 -3.388 -1.094 -0.851 H11 V16 26 V16 H12 H12 H 0 1 N N N -16.467 74.677 126.653 -3.450 0.680 -0.974 H12 V16 27 V16 H13 H13 H 0 1 N N N -16.603 76.809 125.247 -3.177 0.861 1.484 H13 V16 28 V16 H14 H14 H 0 1 N N N -17.229 75.743 123.944 -3.115 -0.914 1.607 H14 V16 29 V16 H15 H15 H 0 1 N N N -15.640 74.936 122.472 -1.195 -2.150 0.791 H15 V16 30 V16 H16 H16 H 0 1 N N N -13.304 74.528 121.853 1.217 -2.106 0.303 H16 V16 31 V16 H17 H17 H 0 1 N N N -11.511 73.841 121.657 2.916 -2.047 0.089 H17 V16 32 V16 H19 H19 H 0 1 N N N -10.505 74.877 124.215 3.096 0.895 -0.394 H19 V16 33 # 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 V16 N1 C8 DOUB N Z 1 V16 N1 O SING N N 2 V16 C8 N SING N N 3 V16 C6 C5 DOUB Y N 4 V16 C6 C7 SING Y N 5 V16 C5 C4 SING Y N 6 V16 N C7 SING N N 7 V16 C7 C9 DOUB Y N 8 V16 C4 C3 SING N N 9 V16 C4 C11 DOUB Y N 10 V16 C3 C2 SING N N 11 V16 C9 C11 SING Y N 12 V16 C9 C10 SING N N 13 V16 C C1 SING N N 14 V16 C2 C1 SING N N 15 V16 C H1 SING N N 16 V16 C H2 SING N N 17 V16 C H3 SING N N 18 V16 O H4 SING N N 19 V16 C1 H5 SING N N 20 V16 C1 H6 SING N N 21 V16 C10 H7 SING N N 22 V16 C10 H8 SING N N 23 V16 C10 H9 SING N N 24 V16 C11 H10 SING N N 25 V16 C2 H11 SING N N 26 V16 C2 H12 SING N N 27 V16 C3 H13 SING N N 28 V16 C3 H14 SING N N 29 V16 C5 H15 SING N N 30 V16 C6 H16 SING N N 31 V16 C8 H17 SING N N 32 V16 N H19 SING N N 33 # 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 V16 SMILES ACDLabs 12.01 "N(c1ccc(cc1C)CCCC)[C@H]=NO" V16 InChI InChI 1.03 "InChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)" V16 InChIKey InChI 1.03 LYNOGBKNFIHKLE-UHFFFAOYSA-N V16 SMILES_CANONICAL CACTVS 3.385 "CCCCc1ccc(N\C=N/O)c(C)c1" V16 SMILES CACTVS 3.385 "CCCCc1ccc(NC=NO)c(C)c1" V16 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCc1ccc(c(c1)C)N/C=N\O" V16 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCc1ccc(c(c1)C)NC=NO" # 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 V16 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide" V16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-butyl-2-methyl-phenyl)-~{N}'-oxidanyl-methanimidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V16 "Create component" 2018-01-26 RCSB V16 "Initial release" 2018-06-20 RCSB #