data_7RI
#

_chem_comp.id                                   7RI
_chem_comp.name                                 5-bromanyl-N-methyl-1H-indazole-3-carboxamide
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H8 Br N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1H-Indazole-3-carboxamide, 5-bromo-N-methyl-"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-23
_chem_comp.pdbx_modified_date                   2021-10-15
_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                       254.083
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7RI
_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       7PJ9
_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
7RI  C10  C1   C   0  1  Y  N  N  23.098  -24.509  26.353   0.687  -0.610   0.004  C10  7RI   1  
7RI  C01  C2   C   0  1  N  N  N  22.200  -29.555  26.021   4.979   2.084  -0.004  C01  7RI   2  
7RI  C03  C3   C   0  1  N  N  N  22.812  -27.136  26.096   2.891   0.827   0.000  C03  7RI   3  
7RI  C04  C4   C   0  1  Y  N  N  22.330  -25.692  26.178   2.146  -0.444   0.002  C04  7RI   4  
7RI  C07  C5   C   0  1  Y  N  N  22.201  -23.478  26.347   0.493  -2.005  -0.000  C07  7RI   5  
7RI  C08  C6   C   0  1  Y  N  N  22.656  -22.144  26.503  -0.803  -2.511  -0.004  C08  7RI   6  
7RI  C09  C7   C   0  1  Y  N  N  24.007  -21.888  26.666  -1.867  -1.654  -0.004  C09  7RI   7  
7RI  C11  C8   C   0  1  Y  N  N  24.480  -24.251  26.513  -0.410   0.247   0.004  C11  7RI   8  
7RI  C12  C9   C   0  1  Y  N  N  24.921  -22.934  26.668  -1.674  -0.277   0.000  C12  7RI   9  
7RI  N02  N1   N   0  1  N  N  N  21.801  -28.164  26.111   4.239   0.819  -0.001  N02  7RI  10  
7RI  N05  N2   N   0  1  Y  N  N  21.055  -25.355  26.076   2.657  -1.657   0.003  N05  7RI  11  
7RI  N06  N3   N   0  1  Y  N  N  20.951  -24.001  26.180   1.746  -2.562   0.001  N06  7RI  12  
7RI  O14  O1   O   0  1  N  N  N  23.963  -27.411  25.995   2.289   1.884  -0.000  O14  7RI  13  
7RI  BR   BR1  BR  0  0  N  N  N  26.811  -22.552  26.899  -3.169   0.880  -0.000  BR   7RI  14  
7RI  H1   H1   H   0  1  N  N  N  21.306  -30.196  26.047   6.049   1.878  -0.005  H1   7RI  15  
7RI  H2   H2   H   0  1  N  N  N  22.743  -29.720  25.079   4.718   2.656  -0.894  H2   7RI  16  
7RI  H3   H3   H   0  1  N  N  N  22.854  -29.804  26.869   4.720   2.658   0.886  H3   7RI  17  
7RI  H4   H4   H   0  1  N  N  N  21.949  -21.328  26.495  -0.967  -3.579  -0.008  H4   7RI  18  
7RI  H5   H5   H   0  1  N  N  N  24.351  -20.872  26.792  -2.871  -2.051  -0.007  H5   7RI  19  
7RI  H6   H6   H   0  1  N  N  N  25.189  -25.066  26.515  -0.265   1.317   0.003  H6   7RI  20  
7RI  H7   H7   H   0  1  N  N  N  20.834  -27.920  26.183   4.719  -0.024  -0.001  H7   7RI  21  
7RI  H8   H8   H   0  1  N  N  N  20.100  -23.477  26.141   1.921  -3.516   0.001  H8   7RI  22  
#   #
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
7RI  O14  C03  DOUB  N  N   1  
7RI  C01  N02  SING  N  N   2  
7RI  N05  C04  DOUB  Y  N   3  
7RI  N05  N06  SING  Y  N   4  
7RI  C03  N02  SING  N  N   5  
7RI  C03  C04  SING  N  N   6  
7RI  C04  C10  SING  Y  N   7  
7RI  N06  C07  SING  Y  N   8  
7RI  C07  C10  DOUB  Y  N   9  
7RI  C07  C08  SING  Y  N  10  
7RI  C10  C11  SING  Y  N  11  
7RI  C08  C09  DOUB  Y  N  12  
7RI  C11  C12  DOUB  Y  N  13  
7RI  C09  C12  SING  Y  N  14  
7RI  C12  BR   SING  N  N  15  
7RI  C01  H1   SING  N  N  16  
7RI  C01  H2   SING  N  N  17  
7RI  C01  H3   SING  N  N  18  
7RI  C08  H4   SING  N  N  19  
7RI  C09  H5   SING  N  N  20  
7RI  C11  H6   SING  N  N  21  
7RI  N02  H7   SING  N  N  22  
7RI  N06  H8   SING  N  N  23  
#   #
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
7RI  InChI             InChI                 1.03   "InChI=1S/C9H8BrN3O/c1-11-9(14)8-6-4-5(10)2-3-7(6)12-13-8/h2-4H,1H3,(H,11,14)(H,12,13)"  
7RI  InChIKey          InChI                 1.03   LZKFBFNVDKRHMH-UHFFFAOYSA-N  
7RI  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)c1n[nH]c2ccc(Br)cc12"  
7RI  SMILES            CACTVS                3.385  "CNC(=O)c1n[nH]c2ccc(Br)cc12"  
7RI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNC(=O)c1c2cc(ccc2[nH]n1)Br"  
7RI  SMILES            "OpenEye OEToolkits"  2.0.7  "CNC(=O)c1c2cc(ccc2[nH]n1)Br"  
#
_pdbx_chem_comp_identifier.comp_id          7RI
_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       "5-bromanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7RI
_pdbx_chem_comp_synonyms.name        "1H-Indazole-3-carboxamide, 5-bromo-N-methyl-"
_pdbx_chem_comp_synonyms.provenance  PUBCHEM
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7RI  "Create component"  2021-08-23  PDBE  
7RI  "Initial release"   2021-10-20  RCSB  
##
