data_RV2
#

_chem_comp.id                                   RV2
_chem_comp.name                                 "5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H13 Cl N2 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid; TM5484; CHEMBL4210355"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-21
_chem_comp.pdbx_modified_date                   2021-02-12
_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                       384.770
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RV2
_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       7AQF
_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
RV2  C10   C1   C   0  1  Y  N  N  32.702  -4.342   1.018   3.000   0.139   0.296  C10   RV2   1  
RV2  C14   C2   C   0  1  N  N  N  35.348  -2.427  -0.990  -0.657   0.918   0.118  C14   RV2   2  
RV2  C02   C3   C   0  1  N  N  N  33.226  -6.690   0.190   3.093  -2.349   0.147  C02   RV2   3  
RV2  C04   C4   C   0  1  Y  N  N  32.467  -5.704   1.083   3.754  -1.032   0.127  C04   RV2   4  
RV2  C05   C5   C   0  1  Y  N  N  31.517  -6.180   1.952   5.135  -0.942  -0.061  C05   RV2   5  
RV2  C06   C6   C   0  1  Y  N  N  30.827  -5.303   2.757   5.748   0.293  -0.079  C06   RV2   6  
RV2  C08   C7   C   0  1  Y  N  N  31.066  -3.934   2.715   4.999   1.449   0.088  C08   RV2   7  
RV2  C09   C8   C   0  1  Y  N  N  32.016  -3.437   1.832   3.634   1.375   0.275  C09   RV2   8  
RV2  C12   C9   C   0  1  N  N  N  34.266  -2.608   0.039   0.826   1.046   0.013  C12   RV2   9  
RV2  C17   C10  C   0  1  Y  N  N  36.954  -0.729  -2.008  -2.837   1.826  -0.161  C17   RV2  10  
RV2  C18   C11  C   0  1  Y  N  N  37.177   0.622  -2.178  -3.568   2.981   0.091  C18   RV2  11  
RV2  C19   C12  C   0  1  Y  N  N  38.187   1.059  -3.012  -4.935   2.912   0.275  C19   RV2  12  
RV2  C20   C13  C   0  1  Y  N  N  38.969   0.131  -3.670  -5.583   1.694   0.210  C20   RV2  13  
RV2  C21   C14  C   0  1  Y  N  N  38.771  -1.223  -3.489  -4.859   0.531  -0.042  C21   RV2  14  
RV2  C22   C15  C   0  1  Y  N  N  39.617  -2.109  -4.149  -5.555  -0.778  -0.112  C22   RV2  15  
RV2  C23   C16  C   0  1  Y  N  N  39.714  -3.475  -3.934  -6.990  -1.028   0.059  C23   RV2  16  
RV2  C24   C17  C   0  1  Y  N  N  40.714  -3.954  -4.770  -7.156  -2.353  -0.089  C24   RV2  17  
RV2  C26   C18  C   0  1  Y  N  N  40.596  -1.791  -5.081  -4.995  -1.992  -0.354  C26   RV2  18  
RV2  C27   C19  C   0  1  Y  N  N  37.755  -1.672  -2.645  -3.482   0.600  -0.233  C27   RV2  19  
RV2  N11   N1   N   0  1  N  N  N  33.722  -3.941   0.090   1.622   0.064   0.478  N11   RV2  20  
RV2  N16   N2   N   0  1  N  N  N  35.903  -1.096  -1.093  -1.454   1.900  -0.347  N16   RV2  21  
RV2  O01   O1   O   0  1  N  N  N  32.886  -7.902   0.213   3.832  -3.475   0.097  O01   RV2  22  
RV2  O03   O2   O   0  1  N  N  N  34.190  -6.321  -0.556   1.881  -2.420   0.208  O03   RV2  23  
RV2  O13   O3   O   0  1  N  N  N  33.924  -1.695   0.720   1.315   2.036  -0.492  O13   RV2  24  
RV2  O15   O4   O   0  1  N  N  N  35.668  -3.358  -1.653  -1.146  -0.072   0.622  O15   RV2  25  
RV2  O25   O5   O   0  1  Y  N  N  41.229  -2.913  -5.449  -5.964  -2.919  -0.330  O25   RV2  26  
RV2  CL1   CL1  CL  0  0  N  N  N  29.632  -6.014   3.868   7.465   0.403  -0.313  CL07  RV2  27  
RV2  H051  H1   H   0  0  N  N  N  31.312  -7.239   2.004   5.723  -1.839  -0.192  H051  RV2  28  
RV2  H081  H2   H   0  0  N  N  N  30.519  -3.264   3.362   5.488   2.412   0.073  H081  RV2  29  
RV2  H091  H3   H   0  0  N  N  N  32.219  -2.378   1.776   3.057   2.279   0.404  H091  RV2  30  
RV2  H181  H4   H   0  0  N  N  N  36.560   1.339  -1.657  -3.065   3.936   0.143  H181  RV2  31  
RV2  H191  H5   H   0  0  N  N  N  38.363   2.116  -3.148  -5.498   3.812   0.472  H191  RV2  32  
RV2  H201  H6   H   0  0  N  N  N  39.748   0.470  -4.337  -6.652   1.643   0.359  H201  RV2  33  
RV2  H231  H7   H   0  0  N  N  N  39.122  -4.058  -3.244  -7.758  -0.296   0.262  H231  RV2  34  
RV2  H241  H8   H   0  0  N  N  N  41.025  -4.984  -4.860  -8.098  -2.879  -0.023  H241  RV2  35  
RV2  H261  H9   H   0  0  N  N  N  40.812  -0.799  -5.450  -3.946  -2.180  -0.529  H261  RV2  36  
RV2  H271  H10  H   0  0  N  N  N  37.594  -2.728  -2.489  -2.916  -0.299  -0.429  H271  RV2  37  
RV2  H111  H11  H   0  0  N  N  N  34.072  -4.622  -0.553   1.235  -0.697   0.940  H111  RV2  38  
RV2  H161  H12  H   0  0  N  N  N  35.535  -0.386  -0.492  -1.067   2.659  -0.812  H161  RV2  39  
RV2  H1    H13  H   0  1  N  N  N  33.443  -8.399  -0.375   3.353  -4.315   0.113  H1    RV2  40  
#   #
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
RV2  O25  C26   SING  Y  N   1  
RV2  O25  C24   SING  Y  N   2  
RV2  C26  C22   DOUB  Y  N   3  
RV2  C24  C23   DOUB  Y  N   4  
RV2  C22  C23   SING  Y  N   5  
RV2  C22  C21   SING  N  N   6  
RV2  C20  C21   DOUB  Y  N   7  
RV2  C20  C19   SING  Y  N   8  
RV2  C21  C27   SING  Y  N   9  
RV2  C19  C18   DOUB  Y  N  10  
RV2  C27  C17   DOUB  Y  N  11  
RV2  C18  C17   SING  Y  N  12  
RV2  C17  N16   SING  N  N  13  
RV2  O15  C14   DOUB  N  N  14  
RV2  N16  C14   SING  N  N  15  
RV2  C14  C12   SING  N  N  16  
RV2  O03  C02   DOUB  N  N  17  
RV2  C12  N11   SING  N  N  18  
RV2  C12  O13   DOUB  N  N  19  
RV2  N11  C10   SING  N  N  20  
RV2  C02  O01   SING  N  N  21  
RV2  C02  C04   SING  N  N  22  
RV2  C10  C04   DOUB  Y  N  23  
RV2  C10  C09   SING  Y  N  24  
RV2  C04  C05   SING  Y  N  25  
RV2  C09  C08   DOUB  Y  N  26  
RV2  C05  C06   DOUB  Y  N  27  
RV2  C08  C06   SING  Y  N  28  
RV2  C06  CL1   SING  N  N  29  
RV2  C05  H051  SING  N  N  30  
RV2  C08  H081  SING  N  N  31  
RV2  C09  H091  SING  N  N  32  
RV2  C18  H181  SING  N  N  33  
RV2  C19  H191  SING  N  N  34  
RV2  C20  H201  SING  N  N  35  
RV2  C23  H231  SING  N  N  36  
RV2  C24  H241  SING  N  N  37  
RV2  C26  H261  SING  N  N  38  
RV2  C27  H271  SING  N  N  39  
RV2  N11  H111  SING  N  N  40  
RV2  N16  H161  SING  N  N  41  
RV2  O01  H1    SING  N  N  42  
#   #
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
RV2  InChI             InChI                 1.03   "InChI=1S/C19H13ClN2O5/c20-13-4-5-16(15(9-13)19(25)26)22-18(24)17(23)21-14-3-1-2-11(8-14)12-6-7-27-10-12/h1-10H,(H,21,23)(H,22,24)(H,25,26)"  
RV2  InChIKey          InChI                 1.03   MSFCICRWSXXZFO-UHFFFAOYSA-N  
RV2  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3"  
RV2  SMILES            CACTVS                3.385  "OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3"  
RV2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc2C(=O)O)Cl)c3ccoc3"  
RV2  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc2C(=O)O)Cl)c3ccoc3"  
#
_pdbx_chem_comp_identifier.comp_id          RV2
_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-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  RV2  "5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid"  PDB     ?  
2  RV2  CHEMBL4210355                                                                                  CHEMBL  ?  
3  RV2  TM5484                                                                                         AUTHOR  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RV2  "Create component"  2020-10-21  PDBE  
RV2  "Initial release"   2021-02-17  RCSB  
##
