data_913
#

_chem_comp.id                                   913
_chem_comp.name                                 "(3-PYRAZOL-1-YLPHENYL)METHANAMINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H11 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "FRAGMENT CC32913"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-12-08
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       173.214
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    913
_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       4ABE
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
913  C1    C1    C  0  1  N  N  N  -1.817  16.061  18.259  -3.160   1.046  -0.531  C1    913   1  
913  N1    N1    N  0  1  N  N  N  -3.094  15.926  19.013  -3.625   1.579   0.756  N1    913   2  
913  C2    C2    C  0  1  Y  N  N  -1.723  15.136  17.045  -2.048   0.056  -0.292  C2    913   3  
913  N2    N2    N  0  1  Y  N  N  -3.061  11.955  15.336   1.620   0.010  -0.004  N2    913   4  
913  C3    C3    C  0  1  Y  N  N  -0.957  15.562  15.993  -2.342  -1.282  -0.107  C3    913   5  
913  C4    C4    C  0  1  Y  N  N  -0.896  14.847  14.823  -1.325  -2.193   0.112  C4    913   6  
913  C5    C5    C  0  1  Y  N  N  -1.562  13.656  14.628  -0.012  -1.768   0.147  C5    913   7  
913  C6    C6    C  0  1  Y  N  N  -2.344  13.201  15.638   0.287  -0.425  -0.039  C6    913   8  
913  C7    C7    C  0  1  Y  N  N  -2.606  10.908  14.557   2.712  -0.780   0.105  C7    913   9  
913  C8    C8    C  0  1  Y  N  N  -3.560   9.927  14.645   3.802   0.022   0.101  C8    913  10  
913  C9    C9    C  0  1  Y  N  N  -4.549  10.502  15.497   3.363   1.345  -0.015  C9    913  11  
913  C11   C11   C  0  1  Y  N  N  -2.412  13.949  16.798  -0.736   0.487  -0.264  C11   913  12  
913  N8    N8    N  0  1  Y  N  N  -4.293  11.762  15.863   2.056   1.339  -0.083  N8    913  13  
913  H11C  H11C  H  0  0  N  N  N  -1.726  17.101  17.912  -3.986   0.548  -1.039  H11C  913  14  
913  H12C  H12C  H  0  0  N  N  N  -0.985  15.828  18.939  -2.792   1.863  -1.151  H12C  913  15  
913  H11N  H11N  H  0  0  N  N  N  -3.091  16.555  19.790  -2.863   1.989   1.275  H11N  913  16  
913  H12N  H12N  H  0  0  N  N  N  -3.861  16.145  18.410  -4.372   2.245   0.622  H12N  913  17  
913  H3    H3    H  0  1  N  N  N  -0.391  16.477  16.086  -3.369  -1.617  -0.133  H3    913  18  
913  H11   H11   H  0  1  N  N  N  -3.056  13.582  17.583  -0.506   1.531  -0.413  H11   913  19  
913  H7    H7    H  0  1  N  N  N  -1.686  10.870  13.993   2.714  -1.857   0.183  H7    913  20  
913  H4    H4    H  0  1  N  N  N  -0.296  15.237  14.014  -1.558  -3.237   0.257  H4    913  21  
913  H5    H5    H  0  1  N  N  N  -1.464  13.105  13.704   0.783  -2.479   0.318  H5    913  22  
913  H8    H8    H  0  1  N  N  N  -3.562   8.952  14.180   4.829  -0.303   0.175  H8    913  23  
913  H9    H9    H  0  1  N  N  N  -5.429   9.965  15.819   3.994   2.221  -0.046  H9    913  24  
#   #
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
913  C1   N1    SING  N  N   1  
913  C1   C2    SING  N  N   2  
913  C2   C3    SING  Y  N   3  
913  C2   C11   DOUB  Y  N   4  
913  N2   C6    SING  N  N   5  
913  N2   C7    SING  Y  N   6  
913  N2   N8    SING  Y  N   7  
913  C3   C4    DOUB  Y  N   8  
913  C4   C5    SING  Y  N   9  
913  C5   C6    DOUB  Y  N  10  
913  C6   C11   SING  Y  N  11  
913  C7   C8    DOUB  Y  N  12  
913  C8   C9    SING  Y  N  13  
913  C9   N8    DOUB  Y  N  14  
913  C1   H11C  SING  N  N  15  
913  C1   H12C  SING  N  N  16  
913  N1   H11N  SING  N  N  17  
913  N1   H12N  SING  N  N  18  
913  C3   H3    SING  N  N  19  
913  C11  H11   SING  N  N  20  
913  C7   H7    SING  N  N  21  
913  C4   H4    SING  N  N  22  
913  C5   H5    SING  N  N  23  
913  C8   H8    SING  N  N  24  
913  C9   H9    SING  N  N  25  
#   #
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
913  SMILES            ACDLabs               12.01  "n1cccn1c2cccc(c2)CN"  
913  InChI             InChI                 1.03   "InChI=1S/C10H11N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H,8,11H2"  
913  InChIKey          InChI                 1.03   YWZKZHCZKIKAAC-UHFFFAOYSA-N  
913  SMILES_CANONICAL  CACTVS                3.385  "NCc1cccc(c1)n2cccn2"  
913  SMILES            CACTVS                3.385  "NCc1cccc(c1)n2cccn2"  
913  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "c1cc(cc(c1)n2cccn2)CN"  
913  SMILES            "OpenEye OEToolkits"  1.9.2  "c1cc(cc(c1)n2cccn2)CN"  
#   #
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
913  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[3-(1H-pyrazol-1-yl)phenyl]methanamine"  
913  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(3-pyrazol-1-ylphenyl)methanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
913  "Create component"   2011-12-08  EBI   
913  "Modify descriptor"  2014-09-05  RCSB  
913  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     913
_pdbx_chem_comp_synonyms.name        "FRAGMENT CC32913"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
