data_ZVN
# 
_chem_comp.id                                    ZVN 
_chem_comp.name                                  "2-(piperazin-1-yl)-1,3-benzothiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N3 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                        219.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZVN 
_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        7GA5 
_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 
ZVN C10 C1  C 0 1 Y N N -10.772 23.566 -19.567 -2.951 -1.570 -0.232 C10 ZVN 1  
ZVN C13 C2  C 0 1 Y N N -9.479  23.605 -22.038 -3.329 1.126  0.299  C13 ZVN 2  
ZVN C01 C3  C 0 1 N N N -15.263 18.530 -20.920 3.884  0.880  -0.495 C01 ZVN 3  
ZVN C02 C4  C 0 1 N N N -14.679 19.954 -20.880 2.387  1.072  -0.238 C02 ZVN 4  
ZVN N03 N1  N 0 1 N N N -13.633 20.242 -21.916 1.694  -0.212 -0.413 N03 ZVN 5  
ZVN C04 C5  C 0 1 N N N -13.696 19.425 -23.183 2.222  -1.223 0.514  C04 ZVN 6  
ZVN C05 C6  C 0 1 N N N -14.348 18.049 -23.056 3.719  -1.415 0.257  C05 ZVN 7  
ZVN N06 N2  N 0 1 N N N -14.512 17.628 -21.707 4.412  -0.131 0.432  N06 ZVN 8  
ZVN C07 C7  C 0 1 Y N N -12.591 21.238 -21.684 0.331  -0.064 -0.258 C07 ZVN 9  
ZVN N08 N3  N 0 1 Y N N -12.385 21.876 -20.492 -0.529 -1.018 -0.356 N08 ZVN 10 
ZVN C09 C8  C 0 1 Y N N -11.243 22.768 -20.607 -1.831 -0.715 -0.179 C09 ZVN 11 
ZVN C11 C9  C 0 1 Y N N -9.662  24.379 -19.761 -4.215 -1.074 -0.028 C11 ZVN 12 
ZVN C12 C10 C 0 1 Y N N -9.024  24.400 -21.014 -4.410 0.273  0.237  C12 ZVN 13 
ZVN C14 C11 C 0 1 Y N N -10.608 22.782 -21.845 -2.041 0.641  0.090  C14 ZVN 14 
ZVN S15 S1  S 0 1 Y N N -11.416 21.721 -22.811 -0.479 1.455  0.101  S15 ZVN 15 
ZVN H1  H1  H 0 1 N N N -11.270 23.553 -18.609 -2.815 -2.621 -0.438 H1  ZVN 16 
ZVN H2  H2  H 0 1 N N N -8.972  23.610 -22.991 -3.482 2.175  0.506  H2  ZVN 17 
ZVN H3  H3  H 0 1 N N N -16.282 18.584 -21.331 4.037  0.547  -1.521 H3  ZVN 18 
ZVN H4  H4  H 0 1 N N N -15.303 18.143 -19.891 4.404  1.825  -0.337 H4  ZVN 19 
ZVN H5  H5  H 0 1 N N N -14.229 20.110 -19.889 2.236  1.431  0.780  H5  ZVN 20 
ZVN H6  H6  H 0 1 N N N -15.506 20.665 -21.023 1.988  1.800  -0.943 H6  ZVN 21 
ZVN H7  H7  H 0 1 N N N -12.666 19.279 -23.542 2.069  -0.890 1.541  H7  ZVN 22 
ZVN H8  H8  H 0 1 N N N -14.265 20.001 -23.928 1.702  -2.168 0.356  H8  ZVN 23 
ZVN H9  H9  H 0 1 N N N -15.338 18.086 -23.533 4.118  -2.143 0.963  H9  ZVN 24 
ZVN H10 H10 H 0 1 N N N -13.717 17.314 -23.577 3.870  -1.774 -0.761 H10 ZVN 25 
ZVN H11 H11 H 0 1 N N N -14.979 16.744 -21.706 4.348  0.187  1.388  H11 ZVN 26 
ZVN H13 H13 H 0 1 N N N -9.291  24.992 -18.953 -5.065 -1.738 -0.076 H13 ZVN 27 
ZVN H14 H14 H 0 1 N N N -8.172  25.044 -21.172 -5.407 0.653  0.400  H14 ZVN 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 
ZVN C04 C05 SING N N 1  
ZVN C04 N03 SING N N 2  
ZVN C05 N06 SING N N 3  
ZVN S15 C14 SING Y N 4  
ZVN S15 C07 SING Y N 5  
ZVN C13 C14 DOUB Y N 6  
ZVN C13 C12 SING Y N 7  
ZVN N03 C07 SING N N 8  
ZVN N03 C02 SING N N 9  
ZVN C14 C09 SING Y N 10 
ZVN N06 C01 SING N N 11 
ZVN C07 N08 DOUB Y N 12 
ZVN C12 C11 DOUB Y N 13 
ZVN C01 C02 SING N N 14 
ZVN C09 N08 SING Y N 15 
ZVN C09 C10 DOUB Y N 16 
ZVN C11 C10 SING Y N 17 
ZVN C10 H1  SING N N 18 
ZVN C13 H2  SING N N 19 
ZVN C01 H3  SING N N 20 
ZVN C01 H4  SING N N 21 
ZVN C02 H5  SING N N 22 
ZVN C02 H6  SING N N 23 
ZVN C04 H7  SING N N 24 
ZVN C04 H8  SING N N 25 
ZVN C05 H9  SING N N 26 
ZVN C05 H10 SING N N 27 
ZVN N06 H11 SING N N 28 
ZVN C11 H13 SING N N 29 
ZVN C12 H14 SING N N 30 
# 
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 
ZVN SMILES           ACDLabs              12.01 "c1cccc2sc(nc12)N1CCNCC1"                                                        
ZVN InChI            InChI                1.06  "InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2" 
ZVN InChIKey         InChI                1.06  LLQMZXMBCQNMJV-UHFFFAOYSA-N                                                      
ZVN SMILES_CANONICAL CACTVS               3.385 "C1CN(CCN1)c2sc3ccccc3n2"                                                        
ZVN SMILES           CACTVS               3.385 "C1CN(CCN1)c2sc3ccccc3n2"                                                        
ZVN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(s2)N3CCNCC3"                                                      
ZVN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(s2)N3CCNCC3"                                                      
# 
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 
ZVN "SYSTEMATIC NAME" ACDLabs              12.01 "2-(piperazin-1-yl)-1,3-benzothiazole" 
ZVN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2-piperazin-1-yl-1,3-benzothiazole     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZVN "Create component" 2023-07-05 RCSB 
ZVN "Initial release"  2023-07-26 RCSB 
# 
