data_N9A
#

_chem_comp.id                                   N9A
_chem_comp.name                                 "(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H21 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-08
_chem_comp.pdbx_modified_date                   2020-05-08
_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                       307.345
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N9A
_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       6OVD
_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
N9A  C18  C1   C  0  1  N  N  N  -19.393  15.716  -10.010  -3.743   2.082  -0.584  C18  N9A   1  
N9A  C13  C2   C  0  1  Y  N  N  -16.234  20.749  -13.605   3.761   0.952   0.140  C13  N9A   2  
N9A  C21  C3   C  0  1  N  N  N  -14.904  21.432  -13.299   5.209   0.587  -0.068  C21  N9A   3  
N9A  C22  C4   C  0  1  N  N  N  -14.009  21.370  -14.534   5.624   0.940  -1.497  C22  N9A   4  
N9A  C02  C5   C  0  1  N  N  R  -20.393  16.646  -10.687  -2.927   1.182   0.307  C02  N9A   5  
N9A  C03  C6   C  0  1  N  N  N  -19.650  17.931  -11.028  -1.610   0.832  -0.391  C03  N9A   6  
N9A  C04  C7   C  0  1  N  N  S  -20.560  18.969  -11.377  -0.841  -0.186   0.454  C04  N9A   7  
N9A  C05  C8   C  0  1  N  N  N  -21.321  19.498  -10.115  -1.597  -1.539   0.513  C05  N9A   8  
N9A  C06  C9   C  0  1  N  N  S  -21.018  20.822  -10.040  -0.457  -2.549   0.770  C06  N9A   9  
N9A  C09  C10  C  0  1  Y  N  N  -18.690  20.117  -12.861   1.438   0.365   0.062  C09  N9A  10  
N9A  C10  C11  C  0  1  Y  N  N  -18.903  19.389  -14.188   1.104   1.632   0.524  C10  N9A  11  
N9A  C11  C12  C  0  1  Y  N  N  -17.781  19.342  -15.221   2.099   2.553   0.786  C11  N9A  12  
N9A  C12  C13  C  0  1  Y  N  N  -16.445  20.022  -14.932   3.426   2.214   0.595  C12  N9A  13  
N9A  C14  C14  C  0  1  Y  N  N  -17.355  20.794  -12.572   2.772   0.028  -0.130  C14  N9A  14  
N9A  C15  C15  C  0  1  N  N  N  -20.831  21.481   -8.673  -0.688  -3.806  -0.029  C15  N9A  15  
N9A  N01  N1   N  0  1  N  N  N  -20.888  16.026  -11.903  -2.642   1.871   1.572  N01  N9A  16  
N9A  N07  N2   N  0  1  N  N  N  -20.187  21.228  -11.190   0.783  -1.883   0.324  N07  N9A  17  
N9A  N08  N3   N  0  1  N  N  N  -19.749  20.162  -11.869   0.434  -0.568  -0.209  N08  N9A  18  
N9A  O16  O1   O  0  1  N  N  N  -21.593  21.169   -7.719  -1.552  -4.733   0.413  O16  N9A  19  
N9A  O17  O2   O  0  1  N  N  N  -19.922  22.337   -8.498  -0.094  -3.979  -1.067  O17  N9A  20  
N9A  O19  O3   O  0  1  N  N  N  -18.823  16.081   -8.949  -4.456   1.560  -1.594  O19  N9A  21  
N9A  O20  O4   O  0  1  N  N  N  -19.135  14.591  -10.510  -3.760   3.274  -0.385  O20  N9A  22  
N9A  H1   H1   H  0  1  N  N  N  -14.411  20.917  -12.461   5.828   1.140   0.638  H1   N9A  23  
N9A  H2   H2   H  0  1  N  N  N  -15.084  22.483  -13.028   5.341  -0.483   0.095  H2   N9A  24  
N9A  H3   H3   H  0  1  N  N  N  -13.049  21.862  -14.317   5.492   2.010  -1.660  H3   N9A  25  
N9A  H4   H4   H  0  1  N  N  N  -13.830  20.319  -14.804   6.671   0.676  -1.647  H4   N9A  26  
N9A  H5   H5   H  0  1  N  N  N  -14.503  21.885  -15.371   5.005   0.386  -2.203  H5   N9A  27  
N9A  H6   H6   H  0  1  N  N  N  -21.221  16.867   -9.997  -3.485   0.268   0.509  H6   N9A  28  
N9A  H7   H7   H  0  1  N  N  N  -18.976  17.743  -11.877  -1.821   0.405  -1.371  H7   N9A  29  
N9A  H8   H8   H  0  1  N  N  N  -19.060  18.248  -10.155  -1.010   1.734  -0.508  H8   N9A  30  
N9A  H9   H9   H  0  1  N  N  N  -21.280  18.648  -12.144  -0.660   0.201   1.456  H9   N9A  31  
N9A  H10  H10  H  0  1  N  N  N  -22.406  19.357  -10.232  -2.313  -1.546   1.335  H10  N9A  32  
N9A  H11  H11  H  0  1  N  N  N  -20.979  18.973   -9.211  -2.093  -1.747  -0.435  H11  N9A  33  
N9A  H12  H12  H  0  1  N  N  N  -21.979  21.271  -10.331  -0.397  -2.786   1.832  H12  N9A  34  
N9A  H13  H13  H  0  1  N  N  N  -19.848  18.908  -14.394   0.068   1.897   0.674  H13  N9A  35  
N9A  H14  H14  H  0  1  N  N  N  -17.932  18.827  -16.158   1.841   3.540   1.141  H14  N9A  36  
N9A  H15  H15  H  0  1  N  N  N  -15.651  19.989  -15.664   4.202   2.936   0.801  H15  N9A  37  
N9A  H16  H16  H  0  1  N  N  N  -17.203  21.307  -11.634   3.034  -0.956  -0.489  H16  N9A  38  
N9A  H17  H17  H  0  1  N  N  N  -21.375  15.183  -11.674  -2.193   2.760   1.407  H17  N9A  39  
N9A  H18  H18  H  0  1  N  N  N  -21.511  16.655  -12.368  -3.482   1.987   2.118  H18  N9A  40  
N9A  H20  H20  H  0  1  N  N  N  -19.401  21.749  -10.857   1.263  -2.439  -0.369  H20  N9A  41  
N9A  H22  H22  H  0  1  N  N  N  -21.352  21.664   -6.945  -1.666  -5.523  -0.134  H22  N9A  42  
N9A  H23  H23  H  0  1  N  N  N  -18.232  15.398   -8.655  -4.964   2.178  -2.138  H23  N9A  43  
#   #
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
N9A  C11  C12  DOUB  Y  N   1  
N9A  C11  C10  SING  Y  N   2  
N9A  C12  C13  SING  Y  N   3  
N9A  C22  C21  SING  N  N   4  
N9A  C10  C09  DOUB  Y  N   5  
N9A  C13  C21  SING  N  N   6  
N9A  C13  C14  DOUB  Y  N   7  
N9A  C09  C14  SING  Y  N   8  
N9A  C09  N08  SING  N  N   9  
N9A  N01  C02  SING  N  N  10  
N9A  N08  C04  SING  N  N  11  
N9A  N08  N07  SING  N  N  12  
N9A  C04  C03  SING  N  N  13  
N9A  C04  C05  SING  N  N  14  
N9A  N07  C06  SING  N  N  15  
N9A  C03  C02  SING  N  N  16  
N9A  C02  C18  SING  N  N  17  
N9A  O20  C18  DOUB  N  N  18  
N9A  C05  C06  SING  N  N  19  
N9A  C06  C15  SING  N  N  20  
N9A  C18  O19  SING  N  N  21  
N9A  C15  O17  DOUB  N  N  22  
N9A  C15  O16  SING  N  N  23  
N9A  C21  H1   SING  N  N  24  
N9A  C21  H2   SING  N  N  25  
N9A  C22  H3   SING  N  N  26  
N9A  C22  H4   SING  N  N  27  
N9A  C22  H5   SING  N  N  28  
N9A  C02  H6   SING  N  N  29  
N9A  C03  H7   SING  N  N  30  
N9A  C03  H8   SING  N  N  31  
N9A  C04  H9   SING  N  N  32  
N9A  C05  H10  SING  N  N  33  
N9A  C05  H11  SING  N  N  34  
N9A  C06  H12  SING  N  N  35  
N9A  C10  H13  SING  N  N  36  
N9A  C11  H14  SING  N  N  37  
N9A  C12  H15  SING  N  N  38  
N9A  C14  H16  SING  N  N  39  
N9A  N01  H17  SING  N  N  40  
N9A  N01  H18  SING  N  N  41  
N9A  N07  H20  SING  N  N  42  
N9A  O16  H22  SING  N  N  43  
N9A  O19  H23  SING  N  N  44  
#   #
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
N9A  SMILES            ACDLabs               12.01  "C(O)(C(CC1CC(C(=O)O)NN1c2cc(CC)ccc2)N)=O"  
N9A  InChI             InChI                 1.03   "InChI=1S/C15H21N3O4/c1-2-9-4-3-5-10(6-9)18-11(7-12(16)14(19)20)8-13(17-18)15(21)22/h3-6,11-13,17H,2,7-8,16H2,1H3,(H,19,20)(H,21,22)/t11-,12+,13-/m0/s1"  
N9A  InChIKey          InChI                 1.03   LCLMUHPMEPOVIB-XQQFMLRXSA-N  
N9A  SMILES_CANONICAL  CACTVS                3.385  "CCc1cccc(c1)N2N[C@@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O"  
N9A  SMILES            CACTVS                3.385  "CCc1cccc(c1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O"  
N9A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1cccc(c1)N2[C@H](C[C@H](N2)C(=O)O)C[C@H](C(=O)O)N"  
N9A  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1cccc(c1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N"  
#   #
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
N9A  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid"  
N9A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic 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
N9A  "Create component"  2019-05-08  RCSB  
N9A  "Initial release"   2020-05-13  RCSB  
##
