data_KSI
# 
_chem_comp.id                                    KSI 
_chem_comp.name                                  "1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        308.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KSI 
_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        7GBB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
KSI N1  N1  N  0 1 N N N N N N 9.264  -2.179 22.572 0.558  -0.333 0.296  N1  KSI 1  
KSI C4  C1  C  0 1 N N S N N N 8.292  -3.288 22.387 1.882  -0.551 0.894  C4  KSI 2  
KSI C5  C2  C  0 1 N N N N N N 7.086  -2.769 21.623 2.961  -0.011 -0.050 C5  KSI 3  
KSI C6  C3  C  0 1 N N N N N N 8.486  -1.152 20.447 1.290  1.708  -0.842 C6  KSI 4  
KSI C7  C4  C  0 1 N N N N N N 9.675  -1.587 21.281 0.277  1.100  0.133  C7  KSI 5  
KSI C8  C5  C  0 1 N N N N N N 10.444 -2.574 23.358 -0.492 -0.988 1.086  C8  KSI 6  
KSI C10 C6  C  0 1 Y N N N N N 11.728 -0.515 24.049 -2.278 -1.764 -0.486 C10 KSI 7  
KSI C13 C7  C  0 1 Y N N N N N 13.602 -0.925 22.085 -3.809 0.479  0.036  C13 KSI 8  
KSI C15 C8  C  0 1 N N N N N N 7.127  -2.822 19.178 3.573  2.358  -0.224 C15 KSI 9  
KSI C16 C9  C  0 1 N N N N N N 8.078  -2.686 18.011 3.228  3.787  -0.554 C16 KSI 10 
KSI O   O1  O  0 1 N N N N N N 6.041  -3.340 19.080 4.686  2.078  0.170  O   KSI 11 
KSI N   N2  N  0 1 N N N N N N 7.536  -2.260 20.330 2.645  1.390  -0.366 N   KSI 12 
KSI C3  C10 C  0 1 N N N N N N 7.915  -3.982 23.697 2.101  -2.049 1.115  C3  KSI 13 
KSI C1  C11 C  0 1 N N N N N N 6.911  -5.134 23.578 2.191  -2.757 -0.238 C1  KSI 14 
KSI C2  C12 C  0 1 N N N N N N 7.319  -6.179 22.532 2.563  -4.225 -0.023 C2  KSI 15 
KSI C   C13 C  0 1 N N N N N N 6.696  -5.793 24.930 0.838  -2.673 -0.949 C   KSI 16 
KSI C9  C14 C  0 1 Y N N N N N 11.614 -1.626 23.226 -1.823 -0.808 0.402  C9  KSI 17 
KSI C14 C15 C  0 1 Y N N N N N 12.578 -1.836 22.244 -2.588 0.313  0.664  C14 KSI 18 
KSI CL  CL1 CL 0 0 N N N N N N 14.803 -1.216 20.856 -4.771 1.887  0.364  CL  KSI 19 
KSI C12 C16 C  0 1 Y N N N N N 13.710 0.191  22.885 -4.262 -0.476 -0.858 C12 KSI 20 
KSI C11 C17 C  0 1 Y N N N N N 12.765 0.388  23.880 -3.496 -1.596 -1.118 C11 KSI 21 
KSI H2  H2  H  0 1 N N N N N N 8.774  -4.045 21.751 1.939  -0.030 1.850  H2  KSI 22 
KSI H3  H3  H  0 1 N N N N N N 6.607  -1.960 22.193 3.934  -0.066 0.437  H3  KSI 23 
KSI H4  H4  H  0 1 N N N N N N 6.365  -3.586 21.469 2.976  -0.602 -0.966 H4  KSI 24 
KSI H5  H5  H  0 1 N N N N N N 8.830  -0.858 19.445 1.142  1.285  -1.836 H5  KSI 25 
KSI H6  H6  H  0 1 N N N N N N 7.993  -0.296 20.931 1.157  2.790  -0.881 H6  KSI 26 
KSI H7  H7  H  0 1 N N N N N N 10.250 -2.335 20.715 -0.731 1.231  -0.261 H7  KSI 27 
KSI H8  H8  H  0 1 N N N N N N 10.309 -0.710 21.479 0.357  1.599  1.099  H8  KSI 28 
KSI H9  H9  H  0 1 N N N N N N 10.154 -2.621 24.418 -0.270 -2.052 1.174  H9  KSI 29 
KSI H10 H10 H  0 1 N N N N N N 10.766 -3.571 23.022 -0.531 -0.542 2.080  H10 KSI 30 
KSI H11 H11 H  0 1 N N N N N N 11.000 -0.352 24.830 -1.680 -2.640 -0.691 H11 KSI 31 
KSI H12 H12 H  0 1 N N N N N N 7.620  -3.122 17.111 2.404  4.117  0.079  H12 KSI 32 
KSI H13 H13 H  0 1 N N N N N N 8.292  -1.621 17.834 4.098  4.420  -0.378 H13 KSI 33 
KSI H14 H14 H  0 1 N N N N N N 9.015  -3.215 18.238 2.933  3.858  -1.600 H14 KSI 34 
KSI H15 H15 H  0 1 N N N N N N 8.837  -4.383 24.144 3.027  -2.203 1.668  H15 KSI 35 
KSI H16 H16 H  0 1 N N N N N N 7.482  -3.225 24.367 1.266  -2.459 1.684  H16 KSI 36 
KSI H17 H17 H  0 1 N N N N N N 5.950  -4.704 23.259 2.953  -2.275 -0.850 H17 KSI 37 
KSI H18 H18 H  0 1 N N N N N N 6.562  -6.976 22.494 1.801  -4.707 0.589  H18 KSI 38 
KSI H19 H19 H  0 1 N N N N N N 7.396  -5.699 21.545 2.628  -4.729 -0.987 H19 KSI 39 
KSI H20 H20 H  0 1 N N N N N N 8.293  -6.611 22.806 3.527  -4.285 0.483  H20 KSI 40 
KSI H21 H21 H  0 1 N N N N N N 6.404  -5.031 25.668 0.055  -3.036 -0.283 H21 KSI 41 
KSI H22 H22 H  0 1 N N N N N N 5.899  -6.547 24.848 0.633  -1.638 -1.219 H22 KSI 42 
KSI H23 H23 H  0 1 N N N N N N 7.629  -6.278 25.254 0.862  -3.286 -1.849 H23 KSI 43 
KSI H24 H24 H  0 1 N N N N N N 12.525 -2.708 21.609 -2.232 1.060  1.358  H24 KSI 44 
KSI H25 H25 H  0 1 N N N N N N 14.514 0.898  22.740 -5.216 -0.347 -1.348 H25 KSI 45 
KSI H26 H26 H  0 1 N N N N N N 12.838 1.250  24.527 -3.849 -2.341 -1.816 H26 KSI 46 
# 
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 
KSI C16 C15 SING N N 1  
KSI O   C15 DOUB N N 2  
KSI C15 N   SING N N 3  
KSI N   C6  SING N N 4  
KSI N   C5  SING N N 5  
KSI C6  C7  SING N N 6  
KSI CL  C13 SING N N 7  
KSI C7  N1  SING N N 8  
KSI C5  C4  SING N N 9  
KSI C13 C14 DOUB Y N 10 
KSI C13 C12 SING Y N 11 
KSI C14 C9  SING Y N 12 
KSI C4  N1  SING N N 13 
KSI C4  C3  SING N N 14 
KSI C2  C1  SING N N 15 
KSI N1  C8  SING N N 16 
KSI C12 C11 DOUB Y N 17 
KSI C9  C8  SING N N 18 
KSI C9  C10 DOUB Y N 19 
KSI C1  C3  SING N N 20 
KSI C1  C   SING N N 21 
KSI C11 C10 SING Y N 22 
KSI C4  H2  SING N N 23 
KSI C5  H3  SING N N 24 
KSI C5  H4  SING N N 25 
KSI C6  H5  SING N N 26 
KSI C6  H6  SING N N 27 
KSI C7  H7  SING N N 28 
KSI C7  H8  SING N N 29 
KSI C8  H9  SING N N 30 
KSI C8  H10 SING N N 31 
KSI C10 H11 SING N N 32 
KSI C16 H12 SING N N 33 
KSI C16 H13 SING N N 34 
KSI C16 H14 SING N N 35 
KSI C3  H15 SING N N 36 
KSI C3  H16 SING N N 37 
KSI C1  H17 SING N N 38 
KSI C2  H18 SING N N 39 
KSI C2  H19 SING N N 40 
KSI C2  H20 SING N N 41 
KSI C   H21 SING N N 42 
KSI C   H22 SING N N 43 
KSI C   H23 SING N N 44 
KSI C14 H24 SING N N 45 
KSI C12 H25 SING N N 46 
KSI C11 H26 SING N N 47 
# 
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 
KSI SMILES           ACDLabs              12.01 "CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O"                                                                                           
KSI InChI            InChI                1.06  "InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1" 
KSI InChIKey         InChI                1.06  NQWZHKWPOKKPNU-KRWDZBQOSA-N                                                                                                     
KSI SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O"                                                                                       
KSI SMILES           CACTVS               3.385 "CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O"                                                                                        
KSI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C"                                                                                       
KSI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C"                                                                                           
# 
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 
KSI "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one" 
KSI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(3~{S})-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KSI "Create component" 2023-08-14 RCSB 
KSI "Initial release"  2023-11-08 RCSB 
KSI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            KSI 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C16 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
