data_VI2
# 
_chem_comp.id                                    VI2 
_chem_comp.name                                  "N-(2-hydroxyethyl)-N'-(3-methylphenyl)thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        210.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VI2 
_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        7FOW 
_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 
VI2 N1  N1  N 0 1 N N N 22.405 6.416 -35.140 -2.291 0.489  0.024  N1  VI2 1  
VI2 C7  C1  C 0 1 N N N 22.534 7.496 -34.374 -0.975 0.205  0.092  C7  VI2 2  
VI2 C8  C2  C 0 1 N N N 23.243 5.235 -34.996 -3.276 -0.486 0.497  C8  VI2 3  
VI2 C9  C3  C 0 1 N N N 24.480 5.476 -35.850 -4.685 0.079  0.308  C9  VI2 4  
VI2 C1  C4  C 0 1 Y N N 18.410 8.146 -36.073 3.162  -0.653 -0.362 C1  VI2 5  
VI2 C5  C5  C 0 1 Y N N 20.689 8.517 -35.573 1.298  0.846  -0.191 C5  VI2 6  
VI2 C6  C6  C 0 1 Y N N 19.471 7.992 -35.224 1.812  -0.403 -0.513 C6  VI2 7  
VI2 C4  C7  C 0 1 Y N N 20.892 9.160 -36.783 2.144  1.840  0.283  C4  VI2 8  
VI2 C3  C8  C 0 1 Y N N 19.812 9.301 -37.619 3.493  1.582  0.437  C3  VI2 9  
VI2 C2  C9  C 0 1 Y N N 18.583 8.808 -37.265 4.001  0.338  0.115  C2  VI2 10 
VI2 S   S1  S 0 1 N N N 23.723 7.490 -33.062 -0.455 -1.295 0.732  S   VI2 11 
VI2 O   O1  O 0 1 N N N 24.853 4.211 -36.191 -4.951 0.239  -1.087 O   VI2 12 
VI2 N   N2  N 0 1 N N N 21.733 8.509 -34.591 -0.068 1.103  -0.343 N   VI2 13 
VI2 C   C10 C 0 1 N N N 17.090 7.619 -35.698 3.720  -2.009 -0.712 C   VI2 14 
VI2 H1  H1  H 0 1 N N N 21.699 6.416 -35.848 -2.585 1.341  -0.335 H1  VI2 15 
VI2 H2  H2  H 0 1 N N N 22.706 4.342 -35.349 -3.176 -1.410 -0.074 H2  VI2 16 
VI2 H3  H3  H 0 1 N N N 23.529 5.098 -33.943 -3.106 -0.692 1.554  H3  VI2 17 
VI2 H4  H4  H 0 1 N N N 25.269 5.981 -35.274 -5.413 -0.607 0.740  H4  VI2 18 
VI2 H5  H5  H 0 1 N N N 24.238 6.073 -36.741 -4.758 1.047  0.805  H5  VI2 19 
VI2 H6  H6  H 0 1 N N N 19.351 7.463 -34.290 1.157  -1.179 -0.882 H6  VI2 20 
VI2 H7  H7  H 0 1 N N N 21.866 9.537 -37.059 1.748  2.813  0.535  H7  VI2 21 
VI2 H8  H8  H 0 1 N N N 19.932 9.806 -38.566 4.150  2.354  0.809  H8  VI2 22 
VI2 H9  H9  H 0 1 N N N 17.742 8.941 -37.929 5.056  0.138  0.236  H9  VI2 23 
VI2 H10 H10 H 0 1 N N N 25.631 4.246 -36.735 -5.829 0.595  -1.282 H10 VI2 24 
VI2 H11 H11 H 0 1 N N N 21.858 9.331 -34.035 -0.364 1.926  -0.761 H11 VI2 25 
VI2 H12 H12 H 0 1 N N N 16.989 6.587 -36.064 4.021  -2.019 -1.759 H12 VI2 26 
VI2 H13 H13 H 0 1 N N N 16.988 7.631 -34.603 4.585  -2.218 -0.083 H13 VI2 27 
VI2 H14 H14 H 0 1 N N N 16.304 8.245 -36.146 2.957  -2.770 -0.546 H14 VI2 28 
# 
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 
VI2 C3 C2  DOUB Y N 1  
VI2 C3 C4  SING Y N 2  
VI2 C2 C1  SING Y N 3  
VI2 C4 C5  DOUB Y N 4  
VI2 O  C9  SING N N 5  
VI2 C1 C   SING N N 6  
VI2 C1 C6  DOUB Y N 7  
VI2 C9 C8  SING N N 8  
VI2 C5 C6  SING Y N 9  
VI2 C5 N   SING N N 10 
VI2 N1 C8  SING N N 11 
VI2 N1 C7  SING N N 12 
VI2 N  C7  SING N N 13 
VI2 C7 S   DOUB N N 14 
VI2 N1 H1  SING N N 15 
VI2 C8 H2  SING N N 16 
VI2 C8 H3  SING N N 17 
VI2 C9 H4  SING N N 18 
VI2 C9 H5  SING N N 19 
VI2 C6 H6  SING N N 20 
VI2 C4 H7  SING N N 21 
VI2 C3 H8  SING N N 22 
VI2 C2 H9  SING N N 23 
VI2 O  H10 SING N N 24 
VI2 N  H11 SING N N 25 
VI2 C  H12 SING N N 26 
VI2 C  H13 SING N N 27 
VI2 C  H14 SING N N 28 
# 
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 
VI2 SMILES           ACDLabs              12.01 "S=C(Nc1cc(C)ccc1)NCCO"                                                                      
VI2 InChI            InChI                1.06  "InChI=1S/C10H14N2OS/c1-8-3-2-4-9(7-8)12-10(14)11-5-6-13/h2-4,7,13H,5-6H2,1H3,(H2,11,12,14)" 
VI2 InChIKey         InChI                1.06  NOMGLIFDUHXWLB-UHFFFAOYSA-N                                                                  
VI2 SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(NC(=S)NCCO)c1"                                                                      
VI2 SMILES           CACTVS               3.385 "Cc1cccc(NC(=S)NCCO)c1"                                                                      
VI2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)NC(=S)NCCO"                                                                      
VI2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)NC(=S)NCCO"                                                                      
# 
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 
VI2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-hydroxyethyl)-N'-(3-methylphenyl)thiourea" 
VI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VI2 "Create component" 2022-08-29 RCSB 
VI2 "Initial release"  2022-11-02 RCSB 
# 
