data_A1I
#

_chem_comp.id                                   A1I
_chem_comp.name                                 "N-(cyclopent-3-ene-1-carbonyl)-L-histidine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-11-04
_chem_comp.pdbx_modified_date                   2021-11-26
_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                       249.266
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    A1I
_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       7SEW
_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
A1I  C10  C1   C  0  1  Y  N  N  -14.864  14.523  2.561   3.234   1.064   1.166  C10  A1I   1  
A1I  C15  C2   C  0  1  N  N  N  -16.423   8.440  7.486  -3.128   1.894  -0.768  C15  A1I   2  
A1I  C17  C3   C  0  1  N  N  N  -17.848   9.525  8.866  -4.207   0.451   0.701  C17  A1I   3  
A1I  O01  O1   O  0  1  N  N  N  -17.601  11.262  5.606  -1.329   0.017  -1.486  O01  A1I   4  
A1I  C02  C4   C  0  1  N  N  N  -16.971  10.232  5.390  -1.147   0.398  -0.349  C02  A1I   5  
A1I  N03  N1   N  0  1  N  N  N  -16.095  10.164  4.320  -0.140  -0.119   0.383  N03  A1I   6  
A1I  C04  C5   C  0  1  N  N  S  -15.811  11.357  3.383   0.736  -1.140  -0.196  C04  A1I   7  
A1I  C05  C6   C  0  1  N  N  N  -15.111  10.945  1.944   0.106  -2.498  -0.023  C05  A1I   8  
A1I  O06  O2   O  0  1  N  N  N  -14.334  10.004  1.989  -0.965  -2.602   0.527  O06  A1I   9  
A1I  O07  O3   O  0  1  N  N  N  -15.432  11.611  0.981   0.734  -3.593  -0.480  O07  A1I  10  
A1I  C08  C7   C  0  1  N  N  N  -14.874  12.383  4.141   2.091  -1.112   0.515  C08  A1I  11  
A1I  C09  C8   C  0  1  Y  N  N  -14.267  13.582  3.409   2.775   0.202   0.239  C09  A1I  12  
A1I  N11  N2   N  0  1  Y  N  N  -13.880  15.429  2.143   3.780   2.121   0.488  N11  A1I  13  
A1I  C12  C9   C  0  1  Y  N  N  -12.707  15.018  2.751   3.635   1.867  -0.831  C12  A1I  14  
A1I  N13  N3   N  0  1  Y  N  N  -12.912  13.932  3.512   3.033   0.718  -0.972  N13  A1I  15  
A1I  C14  C10  C  0  1  N  N  N  -17.384   9.025  6.508  -2.049   1.449   0.246  C14  A1I  16  
A1I  C16  C11  C  0  1  N  N  N  -16.776   8.831  8.731  -4.321   1.016  -0.470  C16  A1I  17  
A1I  C18  C12  C  0  1  N  N  N  -18.411   9.539  7.477  -2.919   0.858   1.379  C18  A1I  18  
A1I  H1   H1   H  0  1  N  N  N  -15.906  14.547  2.277   3.179   0.947   2.238  H1   A1I  19  
A1I  H2   H2   H  0  1  N  N  N  -16.452   7.342  7.421  -3.381   2.944  -0.617  H2   A1I  20  
A1I  H3   H3   H  0  1  N  N  N  -15.406   8.794  7.262  -2.781   1.730  -1.788  H3   A1I  21  
A1I  H4   H4   H  0  1  N  N  N  -18.245   9.985  9.759  -4.937  -0.219   1.130  H4   A1I  22  
A1I  H6   H6   H  0  1  N  N  N  -15.623   9.300  4.146   0.005   0.186   1.292  H6   A1I  23  
A1I  H7   H7   H  0  1  N  N  N  -16.762  11.862  3.155   0.878  -0.938  -1.257  H7   A1I  24  
A1I  H8   H8   H  0  1  N  N  N  -14.977  11.294  0.210   0.291  -4.442  -0.345  H8   A1I  25  
A1I  H9   H9   H  0  1  N  N  N  -15.466  12.791  4.974   1.940  -1.226   1.588  H9   A1I  26  
A1I  H10  H10  H  0  1  N  N  N  -14.031  11.801  4.541   2.711  -1.929   0.146  H10  A1I  27  
A1I  H11  H11  H  0  1  N  N  N  -14.001  16.211  1.532   4.193   2.905   0.881  H11  A1I  28  
A1I  H12  H12  H  0  1  N  N  N  -11.752  15.507  2.629   3.962   2.509  -1.635  H12  A1I  29  
A1I  H14  H14  H  0  1  N  N  N  -17.834   8.207  5.926  -1.470   2.302   0.601  H14  A1I  30  
A1I  H15  H15  H  0  1  N  N  N  -16.174   8.567  9.588  -5.158   0.875  -1.138  H15  A1I  31  
A1I  H17  H17  H  0  1  N  N  N  -19.304   8.897  7.438  -3.113   1.612   2.142  H17  A1I  32  
A1I  H18  H18  H  0  1  N  N  N  -18.687  10.568  7.205  -2.430  -0.012   1.819  H18  A1I  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
A1I  C10  C09  DOUB  Y  N   1  
A1I  C10  N11  SING  Y  N   2  
A1I  C15  C14  SING  N  N   3  
A1I  C15  C16  SING  N  N   4  
A1I  C17  C16  DOUB  N  N   5  
A1I  C17  C18  SING  N  N   6  
A1I  O01  C02  DOUB  N  N   7  
A1I  C02  N03  SING  N  N   8  
A1I  N03  C04  SING  N  N   9  
A1I  C04  C05  SING  N  N  10  
A1I  C04  C08  SING  N  N  11  
A1I  C05  O06  DOUB  N  N  12  
A1I  C05  O07  SING  N  N  13  
A1I  C08  C09  SING  N  N  14  
A1I  C09  N13  SING  Y  N  15  
A1I  N11  C12  SING  Y  N  16  
A1I  C12  N13  DOUB  Y  N  17  
A1I  C14  C18  SING  N  N  18  
A1I  C02  C14  SING  N  N  19  
A1I  C10  H1   SING  N  N  20  
A1I  C15  H2   SING  N  N  21  
A1I  C15  H3   SING  N  N  22  
A1I  C17  H4   SING  N  N  23  
A1I  N03  H6   SING  N  N  24  
A1I  C04  H7   SING  N  N  25  
A1I  O07  H8   SING  N  N  26  
A1I  C08  H9   SING  N  N  27  
A1I  C08  H10  SING  N  N  28  
A1I  N11  H11  SING  N  N  29  
A1I  C12  H12  SING  N  N  30  
A1I  C14  H14  SING  N  N  31  
A1I  C16  H15  SING  N  N  32  
A1I  C18  H17  SING  N  N  33  
A1I  C18  H18  SING  N  N  34  
#   #
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
A1I  SMILES            ACDLabs               12.01  "O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1"  
A1I  InChI             InChI                 1.03   "InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1"  
A1I  InChIKey          InChI                 1.03   SKAVNIUEIPWYLP-JTQLQIEISA-N  
A1I  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C2CC=CC2"  
A1I  SMILES            CACTVS                3.385  "OC(=O)[CH](Cc1c[nH]cn1)NC(=O)C2CC=CC2"  
A1I  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)C2CC=CC2"  
A1I  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(nc[nH]1)CC(C(=O)O)NC(=O)C2CC=CC2"  
#   #
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
A1I  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(cyclopent-3-ene-1-carbonyl)-L-histidine"  
A1I  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-2-(cyclopent-3-en-1-ylcarbonylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A1I  "Create component"  2021-11-04  RCSB  
A1I  "Initial release"   2021-12-01  RCSB  
##
