data_N6O
#

_chem_comp.id                                   N6O
_chem_comp.name                                 "(3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H16 Cl F N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-03-24
_chem_comp.pdbx_modified_date                   2022-04-29
_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                       386.807
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N6O
_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       7UFV
_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
N6O  N1   N1   N   0  1  N  N  N  -0.599  -11.423  31.952   0.346   0.547  -0.820  N1   N6O   1  
N6O  C7   C1   C   0  1  Y  N  N  -1.717   -7.382  31.897   4.701   0.710   1.035  C7   N6O   2  
N6O  C8   C2   C   0  1  Y  N  N  -1.335   -8.701  31.767   3.540  -0.001   0.788  C8   N6O   3  
N6O  N2   N2   N   0  1  Y  N  N  -4.020  -13.420  33.338  -3.100   3.019  -1.327  N2   N6O   4  
N6O  C9   C3   C   0  1  N  N  N  -0.784  -11.819  33.220  -0.929   0.219  -0.534  C9   N6O   5  
N6O  O1   O1   O   0  1  N  N  N   2.522  -12.232  30.753   3.063  -2.452  -0.161  O1   N6O   6  
N6O  C1   C4   C   0  1  N  N  N   0.857  -10.632  30.171   1.653  -1.330  -1.685  C1   N6O   7  
N6O  C5   C5   C   0  1  Y  N  N   0.529   -6.722  32.249   4.171   2.199  -0.764  C5   N6O   8  
N6O  C6   C6   C   0  1  Y  N  N  -0.807   -6.383  32.126   5.016   1.811   0.258  C6   N6O   9  
N6O  N3   N3   N   0  1  Y  N  N  -3.583  -13.815  34.557  -4.041   2.127  -0.805  N3   N6O  10  
N6O  C4   C7   C   0  1  Y  N  N   0.928   -8.043  32.136   3.011   1.489  -1.010  C4   N6O  11  
N6O  C3   C8   C   0  1  Y  N  N   0.002   -9.039  31.880   2.696   0.389  -0.234  C3   N6O  12  
N6O  C2   C9   C   0  1  N  N  S   0.445  -10.457  31.623   1.431  -0.385  -0.503  C2   N6O  13  
N6O  C    C10  C   0  1  N  N  N   1.590  -11.939  30.003   2.660  -2.384  -1.303  C    N6O  14  
N6O  N    N4   N   0  1  N  N  N   1.114  -12.765  29.087   3.113  -3.251  -2.230  N    N6O  15  
N6O  CL   CL1  CL  0  0  N  N  N  -3.392   -6.980  31.741   5.759   0.226   2.324  CL   N6O  16  
N6O  O    O2   O   0  1  N  N  N   0.014  -11.554  34.129  -1.189  -0.883  -0.091  O    N6O  17  
N6O  C10  C11  C   0  1  Y  N  N  -2.012  -12.575  33.490  -2.009   1.196  -0.758  C10  N6O  18  
N6O  C12  C12  C   0  1  Y  N  N  -2.361  -13.286  34.658  -3.431   1.019  -0.450  C12  N6O  19  
N6O  C11  C13  C   0  1  Y  N  N  -3.121  -12.689  32.677  -1.883   2.457  -1.304  C11  N6O  20  
N6O  C13  C14  C   0  1  Y  N  N  -1.603  -13.424  35.919  -4.062  -0.182   0.148  C13  N6O  21  
N6O  C18  C15  C   0  1  Y  N  N  -0.353  -14.025  35.979  -4.923  -0.052   1.238  C18  N6O  22  
N6O  F    F1   F   0  1  N  N  N   0.158  -14.580  34.864  -5.184   1.169   1.753  F    N6O  23  
N6O  C17  C16  C   0  1  Y  N  N   0.391  -14.098  37.130  -5.508  -1.177   1.791  C17  N6O  24  
N6O  C16  C17  C   0  1  Y  N  N  -0.134  -13.557  38.290  -5.240  -2.427   1.264  C16  N6O  25  
N6O  C15  C18  C   0  1  Y  N  N  -1.383  -12.974  38.282  -4.387  -2.561   0.183  C15  N6O  26  
N6O  C14  C19  C   0  1  Y  N  N  -2.118  -12.906  37.111  -3.802  -1.446  -0.381  C14  N6O  27  
N6O  H1   H1   H   0  1  N  N  N  -1.180  -11.792  31.227   0.545   1.399  -1.240  H1   N6O  28  
N6O  H2   H2   H   0  1  N  N  N  -2.075   -9.465  31.578   3.294  -0.860   1.394  H2   N6O  29  
N6O  H3   H3   H   0  1  N  N  N  -4.921  -13.652  32.972  -3.299   3.909  -1.660  H3   N6O  30  
N6O  H4   H4   H   0  1  N  N  N   1.517   -9.803  29.876   0.710  -1.808  -1.951  H4   N6O  31  
N6O  H5   H5   H   0  1  N  N  N  -0.040  -10.632  29.534   2.026  -0.764  -2.538  H5   N6O  32  
N6O  H6   H6   H   0  1  N  N  N   1.264   -5.953  32.434   4.417   3.059  -1.370  H6   N6O  33  
N6O  H7   H7   H   0  1  N  N  N  -1.125   -5.354  32.209   5.922   2.366   0.451  H7   N6O  34  
N6O  H8   H8   H   0  1  N  N  N   1.971   -8.298  32.249   2.351   1.793  -1.809  H8   N6O  35  
N6O  H9   H9   H   0  1  N  N  N   1.324  -10.660  32.252   1.165  -0.965   0.381  H9   N6O  36  
N6O  H10  H10  H   0  1  N  N  N   1.513  -13.676  28.979   2.791  -3.196  -3.144  H10  N6O  37  
N6O  H11  H11  H   0  1  N  N  N   0.355  -12.479  28.502   3.762  -3.929  -1.985  H11  N6O  38  
N6O  H12  H12  H   0  1  N  N  N  -3.239  -12.266  31.690  -0.965   2.913  -1.644  H12  N6O  39  
N6O  H13  H13  H   0  1  N  N  N   1.364  -14.567  37.130  -6.174  -1.079   2.635  H13  N6O  40  
N6O  H14  H14  H   0  1  N  N  N   0.437  -13.592  39.206  -5.699  -3.303   1.698  H14  N6O  41  
N6O  H15  H15  H   0  1  N  N  N  -1.791  -12.567  39.196  -4.182  -3.540  -0.223  H15  N6O  42  
N6O  H16  H16  H   0  1  N  N  N  -3.097  -12.449  37.118  -3.140  -1.552  -1.228  H16  N6O  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
N6O  N    C    SING  N  N   1  
N6O  C    C1   SING  N  N   2  
N6O  C    O1   DOUB  N  N   3  
N6O  C1   C2   SING  N  N   4  
N6O  C2   C3   SING  N  N   5  
N6O  C2   N1   SING  N  N   6  
N6O  CL   C7   SING  N  N   7  
N6O  C8   C3   DOUB  Y  N   8  
N6O  C8   C7   SING  Y  N   9  
N6O  C3   C4   SING  Y  N  10  
N6O  C7   C6   DOUB  Y  N  11  
N6O  N1   C9   SING  N  N  12  
N6O  C6   C5   SING  Y  N  13  
N6O  C4   C5   DOUB  Y  N  14  
N6O  C11  N2   SING  Y  N  15  
N6O  C11  C10  DOUB  Y  N  16  
N6O  C9   C10  SING  N  N  17  
N6O  C9   O    DOUB  N  N  18  
N6O  N2   N3   SING  Y  N  19  
N6O  C10  C12  SING  Y  N  20  
N6O  N3   C12  DOUB  Y  N  21  
N6O  C12  C13  SING  N  N  22  
N6O  F    C18  SING  N  N  23  
N6O  C13  C18  DOUB  Y  N  24  
N6O  C13  C14  SING  Y  N  25  
N6O  C18  C17  SING  Y  N  26  
N6O  C14  C15  DOUB  Y  N  27  
N6O  C17  C16  DOUB  Y  N  28  
N6O  C15  C16  SING  Y  N  29  
N6O  N1   H1   SING  N  N  30  
N6O  C8   H2   SING  N  N  31  
N6O  N2   H3   SING  N  N  32  
N6O  C1   H4   SING  N  N  33  
N6O  C1   H5   SING  N  N  34  
N6O  C5   H6   SING  N  N  35  
N6O  C6   H7   SING  N  N  36  
N6O  C4   H8   SING  N  N  37  
N6O  C2   H9   SING  N  N  38  
N6O  N    H10  SING  N  N  39  
N6O  N    H11  SING  N  N  40  
N6O  C11  H12  SING  N  N  41  
N6O  C17  H13  SING  N  N  42  
N6O  C16  H14  SING  N  N  43  
N6O  C15  H15  SING  N  N  44  
N6O  C14  H16  SING  N  N  45  
#   #
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
N6O  SMILES            ACDLabs               12.01  "Clc1cccc(c1)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccccc1F"  
N6O  InChI             InChI                 1.03   "InChI=1S/C19H16ClFN4O2/c20-12-5-3-4-11(8-12)16(9-17(22)26)24-19(27)14-10-23-25-18(14)13-6-1-2-7-15(13)21/h1-8,10,16H,9H2,(H2,22,26)(H,23,25)(H,24,27)/t16-/m0/s1"  
N6O  InChIKey          InChI                 1.03   IURDZXWYYGBBOU-INIZCTEOSA-N  
N6O  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)C[C@H](NC(=O)c1c[nH]nc1c2ccccc2F)c3cccc(Cl)c3"  
N6O  SMILES            CACTVS                3.385  "NC(=O)C[CH](NC(=O)c1c[nH]nc1c2ccccc2F)c3cccc(Cl)c3"  
N6O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)c2c(c[nH]n2)C(=O)N[C@@H](CC(=O)N)c3cccc(c3)Cl)F"  
N6O  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)c2c(c[nH]n2)C(=O)NC(CC(=O)N)c3cccc(c3)Cl)F"  
#   #
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
N6O  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide"  
N6O  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[(1~{S})-3-azanyl-1-(3-chlorophenyl)-3-oxidanylidene-propyl]-3-(2-fluorophenyl)-1~{H}-pyrazole-4-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
N6O  "Create component"  2022-03-24  RCSB  
N6O  "Initial release"   2022-05-04  RCSB  
##
