data_IS6
# 
_chem_comp.id                                    IS6 
_chem_comp.name                                  "(2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 Br N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-12 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        273.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IS6 
_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        7ZFU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IS6 C4  C1  C  0 1 N N N -10.632 -2.994 -2.283 3.776  2.343  0.399  C4  IS6 1  
IS6 C5  C2  C  0 1 N N N -10.681 -4.368 -1.670 2.503  2.140  -0.464 C5  IS6 2  
IS6 C6  C3  C  0 1 N N R -11.880 -4.247 -0.730 2.437  0.607  -0.628 C6  IS6 3  
IS6 C7  C4  C  0 1 N N N -12.347 -5.616 -0.205 1.490  0.023  0.388  C7  IS6 4  
IS6 C8  C5  C  0 1 N N N -10.612 -5.417 1.535  -0.760 -0.504 1.161  C8  IS6 5  
IS6 C9  C6  C  0 1 N N N -10.941 -5.713 3.007  -2.146 -0.334 0.695  C9  IS6 6  
IS6 C10 C7  C  0 1 N N N -11.968 -6.509 3.818  -3.251 -0.199 0.323  C10 IS6 7  
IS6 N1  N1  N  0 1 N N N -12.819 -3.471 -1.553 3.793  0.086  -0.406 N1  IS6 8  
IS6 N2  N2  N  0 1 N N N -11.466 -6.242 0.611  0.160  0.064  0.172  N2  IS6 9  
IS6 C3  C8  C  0 1 N N N -12.088 -2.586 -2.476 4.698  1.219  -0.138 C3  IS6 10 
IS6 C1  C9  C  0 1 N N N -15.103 -3.138 -2.473 5.584  -1.607 -0.192 C1  IS6 11 
IS6 C2  C10 C  0 1 N N N -14.146 -3.644 -1.402 4.151  -1.213 -0.440 C2  IS6 12 
IS6 O1  O1  O  0 1 N N N -14.495 -4.307 -0.427 3.319  -2.065 -0.670 O1  IS6 13 
IS6 O2  O2  O  0 1 N N N -13.450 -6.101 -0.479 1.925  -0.485 1.400  O2  IS6 14 
IS6 BR1 BR1 BR 0 0 N N N -13.393 -7.709 4.537  -5.040 0.020  -0.279 BR1 IS6 15 
IS6 H1  H1  H  0 1 N N N -10.109 -3.022 -3.250 4.215  3.325  0.223  H1  IS6 16 
IS6 H2  H2  H  0 1 N N N -10.121 -2.290 -1.610 3.559  2.198  1.457  H2  IS6 17 
IS6 H3  H3  H  0 1 N N N -10.847 -5.142 -2.434 1.620  2.510  0.059  H3  IS6 18 
IS6 H4  H4  H  0 1 N N N -9.758  -4.592 -1.115 2.612  2.628  -1.432 H4  IS6 19 
IS6 H5  H5  H  0 1 N N N -11.577 -3.637 0.134  2.101  0.356  -1.634 H5  IS6 20 
IS6 H6  H6  H  0 1 N N N -9.553  -5.651 1.350  -0.632 0.009  2.114  H6  IS6 21 
IS6 H7  H7  H  0 1 N N N -10.793 -4.351 1.334  -0.547 -1.565 1.288  H7  IS6 22 
IS6 H12 H12 H  0 1 N N N -11.384 -7.239 0.600  -0.187 0.470  -0.637 H12 IS6 23 
IS6 H13 H13 H  0 1 N N N -12.239 -1.529 -2.210 5.189  1.538  -1.057 H13 IS6 24 
IS6 H14 H14 H  0 1 N N N -12.408 -2.751 -3.515 5.438  0.944  0.614  H14 IS6 25 
IS6 H15 H15 H  0 1 N N N -16.127 -3.458 -2.231 6.179  -0.713 -0.005 H15 IS6 26 
IS6 H16 H16 H  0 1 N N N -15.062 -2.039 -2.512 5.635  -2.266 0.674  H16 IS6 27 
IS6 H17 H17 H  0 1 N N N -14.811 -3.551 -3.450 5.975  -2.127 -1.067 H17 IS6 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 
IS6 C3  C4  SING N N 1  
IS6 C3  N1  SING N N 2  
IS6 C1  C2  SING N N 3  
IS6 C4  C5  SING N N 4  
IS6 C5  C6  SING N N 5  
IS6 N1  C2  SING N N 6  
IS6 N1  C6  SING N N 7  
IS6 C2  O1  DOUB N N 8  
IS6 C6  C7  SING N N 9  
IS6 O2  C7  DOUB N N 10 
IS6 C7  N2  SING N N 11 
IS6 N2  C8  SING N N 12 
IS6 C8  C9  SING N N 13 
IS6 C9  C10 TRIP N N 14 
IS6 C10 BR1 SING N N 15 
IS6 C4  H1  SING N N 16 
IS6 C4  H2  SING N N 17 
IS6 C5  H3  SING N N 18 
IS6 C5  H4  SING N N 19 
IS6 C6  H5  SING N N 20 
IS6 C8  H6  SING N N 21 
IS6 C8  H7  SING N N 22 
IS6 N2  H12 SING N N 23 
IS6 C3  H13 SING N N 24 
IS6 C3  H14 SING N N 25 
IS6 C1  H15 SING N N 26 
IS6 C1  H16 SING N N 27 
IS6 C1  H17 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 
IS6 InChI            InChI                1.06  "InChI=1S/C10H13BrN2O2/c1-8(14)13-7-2-4-9(13)10(15)12-6-3-5-11/h9H,2,4,6-7H2,1H3,(H,12,15)/t9-/m1/s1" 
IS6 InChIKey         InChI                1.06  KFRJPJBTQUXTFP-SECBINFHSA-N                                                                           
IS6 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCC[C@@H]1C(=O)NCC#CBr"                                                                      
IS6 SMILES           CACTVS               3.385 "CC(=O)N1CCC[CH]1C(=O)NCC#CBr"                                                                        
IS6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC[C@@H]1C(=O)NCC#CBr"                                                                      
IS6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCCC1C(=O)NCC#CBr"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           IS6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-~{N}-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IS6 "Create component"  2022-04-12 PDBE 
IS6 "Modify descriptor" 2022-08-22 RCSB 
IS6 "Initial release"   2022-11-23 RCSB 
# 
