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 
# 
