data_LV7
#

_chem_comp.id                                   LV7
_chem_comp.name                                 "~{N}-[2-(aminocarbamoyl)phenyl]ethanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-15
_chem_comp.pdbx_modified_date                   2020-04-24
_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                       193.203
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LV7
_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       5QPQ
_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
LV7  N1   N1   N  0  1  N  N  N  -18.706  -7.290  -2.228   2.948  -0.521  -0.215  N1   LV7   1  
LV7  C4   C1   C  0  1  Y  N  N  -21.401  -3.178  -2.729  -0.824   2.834   0.124  C4   LV7   2  
LV7  C5   C2   C  0  1  Y  N  N  -21.586  -4.390  -2.107   0.546   2.958  -0.042  C5   LV7   3  
LV7  C6   C3   C  0  1  Y  N  N  -20.637  -5.340  -2.081   1.347   1.837  -0.068  C6   LV7   4  
LV7  C7   C4   C  0  1  Y  N  N  -19.449  -5.068  -2.735   0.778   0.570   0.073  C7   LV7   5  
LV7  C8   C5   C  0  1  N  N  N  -18.431  -6.061  -2.773   1.630  -0.634   0.046  C8   LV7   6  
LV7  N    N2   N  0  1  N  N  N  -17.984  -3.729  -4.180  -1.189  -0.810   0.388  N    LV7   7  
LV7  C    C6   C  0  1  N  N  N  -18.111  -1.270  -5.001  -3.091  -2.372   0.139  C    LV7   8  
LV7  O    O1   O  0  1  N  N  N  -16.404  -2.817  -5.562  -2.970  -0.206  -0.789  O    LV7   9  
LV7  C1   C7   C  0  1  N  N  N  -17.451  -2.626  -4.920  -2.414  -1.051  -0.121  C1   LV7  10  
LV7  C2   C8   C  0  1  Y  N  N  -19.215  -3.841  -3.405  -0.610   0.448   0.241  C2   LV7  11  
LV7  C3   C9   C  0  1  Y  N  N  -20.223  -2.892  -3.369  -1.401   1.589   0.270  C3   LV7  12  
LV7  N2   N3   N  0  1  N  N  N  -17.604  -8.109  -2.194   3.737  -1.636  -0.239  N2   LV7  13  
LV7  O1   O2   O  0  1  N  N  N  -17.272  -5.862  -3.294   1.144  -1.728   0.260  O1   LV7  14  
LV7  H1   H1   H  0  1  N  N  N  -19.609  -7.559  -1.893   3.335   0.351  -0.389  H1   LV7  15  
LV7  H2   H2   H  0  1  N  N  N  -22.192  -2.443  -2.713  -1.444   3.718   0.143  H2   LV7  16  
LV7  H3   H3   H  0  1  N  N  N  -22.530  -4.586  -1.621   0.988   3.937  -0.152  H3   LV7  17  
LV7  H4   H4   H  0  1  N  N  N  -20.795  -6.278  -1.570   2.415   1.939  -0.199  H4   LV7  18  
LV7  H5   H5   H  0  1  N  N  N  -17.422  -4.556  -4.197  -0.712  -1.512   0.857  H5   LV7  19  
LV7  H6   H6   H  0  1  N  N  N  -17.524  -0.615  -5.661  -2.825  -3.078  -0.647  H6   LV7  20  
LV7  H7   H7   H  0  1  N  N  N  -19.128  -1.381  -5.405  -2.767  -2.763   1.104  H7   LV7  21  
LV7  H8   H8   H  0  1  N  N  N  -18.162  -0.827  -3.996  -4.172  -2.230   0.150  H8   LV7  22  
LV7  H9   H9   H  0  1  N  N  N  -20.082  -1.932  -3.843  -2.468   1.501   0.407  H9   LV7  23  
LV7  H10  H10  H  0  1  N  N  N  -17.854  -8.989  -1.790   4.694  -1.397  -0.451  H10  LV7  24  
LV7  H11  H11  H  0  1  N  N  N  -17.267  -8.253  -3.124   3.675  -2.142   0.631  H11  LV7  25  
#   #
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
LV7  O   C1   DOUB  N  N   1  
LV7  C   C1   SING  N  N   2  
LV7  C1  N    SING  N  N   3  
LV7  N   C2   SING  N  N   4  
LV7  C2  C3   DOUB  Y  N   5  
LV7  C2  C7   SING  Y  N   6  
LV7  C3  C4   SING  Y  N   7  
LV7  O1  C8   DOUB  N  N   8  
LV7  C8  C7   SING  N  N   9  
LV7  C8  N1   SING  N  N  10  
LV7  C7  C6   DOUB  Y  N  11  
LV7  C4  C5   DOUB  Y  N  12  
LV7  N1  N2   SING  N  N  13  
LV7  C5  C6   SING  Y  N  14  
LV7  N1  H1   SING  N  N  15  
LV7  C4  H2   SING  N  N  16  
LV7  C5  H3   SING  N  N  17  
LV7  C6  H4   SING  N  N  18  
LV7  N   H5   SING  N  N  19  
LV7  C   H6   SING  N  N  20  
LV7  C   H7   SING  N  N  21  
LV7  C   H8   SING  N  N  22  
LV7  C3  H9   SING  N  N  23  
LV7  N2  H10  SING  N  N  24  
LV7  N2  H11  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
LV7  InChI             InChI                 1.03   "InChI=1S/C9H11N3O2/c1-6(13)11-8-5-3-2-4-7(8)9(14)12-10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)"  
LV7  InChIKey          InChI                 1.03   QECAIFFXHWSKAI-UHFFFAOYSA-N  
LV7  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1ccccc1C(=O)NN"  
LV7  SMILES            CACTVS                3.385  "CC(=O)Nc1ccccc1C(=O)NN"  
LV7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)Nc1ccccc1C(=O)NN"  
LV7  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)Nc1ccccc1C(=O)NN"  
#
_pdbx_chem_comp_identifier.comp_id          LV7
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "~{N}-[2-(aminocarbamoyl)phenyl]ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LV7  "Create component"  2019-03-15  RCSB  
LV7  "Initial release"   2020-04-29  RCSB  
##
