data_ZVK
# 
_chem_comp.id                                    ZVK 
_chem_comp.name                                  
;ethyl N'-(4-ethylphenyl)-N-methylcarbamimidothioate
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-05 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        222.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZVK 
_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        7GA4 
_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 
ZVK C10 C1  C 0 1 N N N -43.196 9.645  -46.026 4.158  -0.667 0.315  C10 ZVK 1  
ZVK C15 C2  C 0 1 Y N N -40.787 5.517  -51.832 -2.251 -0.095 1.188  C15 ZVK 2  
ZVK C01 C3  C 0 1 N N N -41.725 2.556  -52.721 -4.522 1.845  -0.197 C01 ZVK 3  
ZVK C02 C4  C 0 1 N N N -40.411 3.035  -52.106 -4.521 0.382  0.249  C02 ZVK 4  
ZVK C03 C5  C 0 1 Y N N -40.591 4.279  -51.239 -3.128 -0.181 0.122  C03 ZVK 5  
ZVK C04 C6  C 0 1 Y N N -40.571 4.167  -49.861 -2.733 -0.781 -1.061 C04 ZVK 6  
ZVK C05 C7  C 0 1 Y N N -40.733 5.296  -49.074 -1.461 -1.298 -1.184 C05 ZVK 7  
ZVK C06 C8  C 0 1 Y N N -40.951 6.533  -49.664 -0.570 -1.215 -0.112 C06 ZVK 8  
ZVK N07 N1  N 0 1 N N N -41.113 7.740  -48.870 0.695  -1.726 -0.227 N07 ZVK 9  
ZVK C08 C9  C 0 1 N N N -42.132 7.962  -47.853 1.737  -0.960 0.002  C08 ZVK 10 
ZVK N09 N2  N 0 1 N N N -42.145 9.339  -47.121 3.005  -1.484 -0.069 N09 ZVK 11 
ZVK C11 C10 C 0 1 N N N -43.952 8.157  -45.424 2.811  2.895  -0.665 C11 ZVK 12 
ZVK C12 C11 C 0 1 N N N -44.453 7.418  -46.402 3.038  1.431  -0.280 C12 ZVK 13 
ZVK S13 S1  S 0 1 N N N -43.198 6.830  -47.471 1.509  0.742  0.400  S13 ZVK 14 
ZVK C14 C12 C 0 1 Y N N -40.962 6.644  -51.046 -0.975 -0.608 1.078  C14 ZVK 15 
ZVK H1  H1  H 0 1 N N N -43.036 10.661 -45.637 3.875  0.003  1.128  H1  ZVK 16 
ZVK H2  H2  H 0 1 N N N -44.206 9.572  -46.457 4.969  -1.316 0.646  H2  ZVK 17 
ZVK H3  H3  H 0 1 N N N -43.094 8.918  -45.206 4.489  -0.079 -0.541 H3  ZVK 18 
ZVK H4  H4  H 0 1 N N N -40.803 5.603  -52.908 -2.564 0.379  2.107  H4  ZVK 19 
ZVK H5  H5  H 0 1 N N N -41.539 1.661  -53.333 -4.198 1.909  -1.236 H5  ZVK 20 
ZVK H6  H6  H 0 1 N N N -42.437 2.310  -51.919 -5.529 2.252  -0.105 H6  ZVK 21 
ZVK H7  H7  H 0 1 N N N -42.145 3.352  -53.353 -3.840 2.417  0.431  H7  ZVK 22 
ZVK H8  H8  H 0 1 N N N -39.998 2.228  -51.483 -4.845 0.318  1.288  H8  ZVK 23 
ZVK H9  H9  H 0 1 N N N -39.706 3.269  -52.917 -5.202 -0.191 -0.380 H9  ZVK 24 
ZVK H10 H10 H 0 1 N N N -40.429 3.201  -49.399 -3.423 -0.844 -1.890 H10 ZVK 25 
ZVK H11 H11 H 0 1 N N N -40.689 5.213  -47.998 -1.154 -1.766 -2.108 H11 ZVK 26 
ZVK H12 H12 H 0 1 N N N -41.466 10.033 -47.362 3.136  -2.396 -0.373 H12 ZVK 27 
ZVK H13 H13 H 0 1 N N N -44.767 8.508  -44.774 2.518  3.461  0.219  H13 ZVK 28 
ZVK H14 H14 H 0 1 N N N -43.246 7.554  -44.833 3.732  3.310  -1.074 H14 ZVK 29 
ZVK H15 H15 H 0 1 N N N -43.426 9.023  -45.852 2.021  2.955  -1.414 H15 ZVK 30 
ZVK H16 H16 H 0 1 N N N -44.982 6.558  -45.965 3.331  0.864  -1.164 H16 ZVK 31 
ZVK H17 H17 H 0 1 N N N -45.161 8.027  -46.983 3.828  1.371  0.468  H17 ZVK 32 
ZVK H18 H18 H 0 1 N N N -41.107 7.609  -51.509 -0.291 -0.540 1.911  H18 ZVK 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 
ZVK C10 N09 SING N N 1  
ZVK C15 C03 DOUB Y N 2  
ZVK C15 C14 SING Y N 3  
ZVK C01 C02 SING N N 4  
ZVK C02 C03 SING N N 5  
ZVK C03 C04 SING Y N 6  
ZVK C04 C05 DOUB Y N 7  
ZVK C05 C06 SING Y N 8  
ZVK C06 N07 SING N N 9  
ZVK C06 C14 DOUB Y N 10 
ZVK N07 C08 DOUB N N 11 
ZVK C08 N09 SING N N 12 
ZVK C08 S13 SING N N 13 
ZVK C11 C12 SING N N 14 
ZVK C12 S13 SING N N 15 
ZVK C10 H1  SING N N 16 
ZVK C10 H2  SING N N 17 
ZVK C10 H3  SING N N 18 
ZVK C15 H4  SING N N 19 
ZVK C01 H5  SING N N 20 
ZVK C01 H6  SING N N 21 
ZVK C01 H7  SING N N 22 
ZVK C02 H8  SING N N 23 
ZVK C02 H9  SING N N 24 
ZVK C04 H10 SING N N 25 
ZVK C05 H11 SING N N 26 
ZVK N09 H12 SING N N 27 
ZVK C11 H13 SING N N 28 
ZVK C11 H14 SING N N 29 
ZVK C11 H15 SING N N 30 
ZVK C12 H16 SING N N 31 
ZVK C12 H17 SING N N 32 
ZVK C14 H18 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 
ZVK SMILES           ACDLabs              12.01 "CNC(/SCC)=N/c1ccc(cc1)CC"                                                               
ZVK InChI            InChI                1.06  "InChI=1S/C12H18N2S/c1-4-10-6-8-11(9-7-10)14-12(13-3)15-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)" 
ZVK InChIKey         InChI                1.06  ZUMALHSBJIUQMI-UHFFFAOYSA-N                                                              
ZVK SMILES_CANONICAL CACTVS               3.385 "CCSC(NC)=Nc1ccc(CC)cc1"                                                                 
ZVK SMILES           CACTVS               3.385 "CCSC(NC)=Nc1ccc(CC)cc1"                                                                 
ZVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(cc1)/N=C(/NC)\SCC"                                                              
ZVK SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccc(cc1)N=C(NC)SCC"                                                                 
# 
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 
ZVK "SYSTEMATIC NAME" ACDLabs              12.01 
;ethyl N'-(4-ethylphenyl)-N-methylcarbamimidothioate
;
ZVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;ethyl ~{N}'-(4-ethylphenyl)-~{N}-methyl-carbamimidothioate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZVK "Create component" 2023-07-05 RCSB 
ZVK "Initial release"  2023-07-26 RCSB 
# 
