data_VXP
#

_chem_comp.id                                   VXP
_chem_comp.name                                 "4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H11 Cl N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-20
_chem_comp.pdbx_modified_date                   2020-12-11
_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                       302.712
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VXP
_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       7K5F
_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
VXP  C10   C1   C   0  1  Y  N  N  13.337  -105.010  -38.162  -2.774  -0.244   0.924  C10   VXP   1  
VXP  C11   C2   C   0  1  Y  N  N  13.790  -104.551  -36.923  -4.007   0.324   0.655  C11   VXP   2  
VXP  C13   C3   C   0  1  Y  N  N  14.086  -103.222  -36.636  -4.534   0.263  -0.622  C13   VXP   3  
VXP  C14   C4   C   0  1  Y  N  N  13.901  -102.311  -37.688  -3.824  -0.368  -1.633  C14   VXP   4  
VXP  C16   C5   C   0  1  Y  N  N  13.445  -102.751  -38.958  -2.588  -0.936  -1.361  C16   VXP   5  
VXP  C17   C6   C   0  1  Y  N  N  10.832  -105.391  -42.977   2.001  -2.117   0.621  C17   VXP   6  
VXP  C18   C7   C   0  1  Y  N  N   9.989  -105.723  -44.025   3.320  -2.458   0.825  C18   VXP   7  
VXP  C19   C8   C   0  1  Y  N  N   8.664  -105.187  -44.124   4.331  -1.530   0.614  C19   VXP   8  
VXP  C20   C9   C   0  1  Y  N  N   8.266  -104.316  -43.130   4.016  -0.249   0.195  C20   VXP   9  
VXP  C02   C10  C   0  1  N  N  N   6.972  -103.575  -42.927   4.808   0.960  -0.117  C02   VXP  10  
VXP  C04   C11  C   0  1  N  N  N   8.417  -103.031  -41.195   2.687   1.518  -0.448  C04   VXP  11  
VXP  C05   C12  C   0  1  Y  N  N   9.144  -103.977  -42.064   2.668   0.110  -0.016  C05   VXP  12  
VXP  C06   C13  C   0  1  Y  N  N  10.436  -104.490  -41.938   1.661  -0.830   0.199  C06   VXP  13  
VXP  C08   C14  C   0  1  N  N  N  12.645  -104.608  -40.592  -0.721  -1.485   0.211  C08   VXP  14  
VXP  C09   C15  C   0  1  Y  N  N  13.168  -104.128  -39.220  -2.064  -0.868  -0.085  C09   VXP  15  
VXP  N03   N1   N   0  1  N  N  N   7.124  -102.830  -41.746   3.963   1.941  -0.482  N03   VXP  16  
VXP  N07   N2   N   0  1  N  N  N  11.286  -104.143  -40.888   0.333  -0.491  -0.011  N07   VXP  17  
VXP  O01   O1   O   0  1  N  N  N   5.935  -103.547  -43.560   6.018   1.051  -0.054  O01   VXP  18  
VXP  O15   O2   O   0  1  N  N  N  14.213  -100.988  -37.424  -4.339  -0.430  -2.889  O15   VXP  19  
VXP  O21   O3   O   0  1  N  N  N   8.772  -102.476  -40.174   1.711   2.187  -0.727  O21   VXP  20  
VXP  CL12  CL1  CL  0  0  N  N  N  14.004  -105.711  -35.659  -4.894   1.113   1.922  CL12  VXP  21  
VXP  H1    H1   H   0  1  N  N  N  13.117  -106.059  -38.298  -2.365  -0.196   1.922  H1    VXP  22  
VXP  H2    H2   H   0  1  N  N  N  14.437  -102.910  -35.663  -5.496   0.705  -0.832  H2    VXP  23  
VXP  H3    H3   H   0  1  N  N  N  13.304  -102.027  -39.746  -2.034  -1.428  -2.147  H3    VXP  24  
VXP  H4    H4   H   0  1  N  N  N  11.820  -105.826  -42.943   1.225  -2.850   0.785  H4    VXP  25  
VXP  H5    H5   H   0  1  N  N  N  10.340  -106.403  -44.787   3.571  -3.457   1.151  H5    VXP  26  
VXP  H6    H6   H   0  1  N  N  N   8.007  -105.452  -44.939   5.362  -1.807   0.777  H6    VXP  27  
VXP  H7    H7   H   0  1  N  N  N  12.648  -105.708  -40.602  -0.694  -1.817   1.249  H7    VXP  28  
VXP  H8    H8   H   0  1  N  N  N  13.321  -104.233  -41.374  -0.560  -2.338  -0.448  H8    VXP  29  
VXP  H9    H9   H   0  1  N  N  N   6.420  -102.241  -41.349   4.238   2.835  -0.737  H9    VXP  30  
VXP  H10   H10  H   0  1  N  N  N  11.377  -103.150  -40.964   0.101   0.404  -0.304  H10   VXP  31  
VXP  H11   H11  H   0  1  N  N  N  14.497  -100.903  -36.521  -4.094   0.317  -3.453  H11   VXP  32  
#   #
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
VXP  C19  C18   DOUB  Y  N   1  
VXP  C19  C20   SING  Y  N   2  
VXP  C18  C17   SING  Y  N   3  
VXP  O01  C02   DOUB  N  N   4  
VXP  C20  C02   SING  N  N   5  
VXP  C20  C05   DOUB  Y  N   6  
VXP  C17  C06   DOUB  Y  N   7  
VXP  C02  N03   SING  N  N   8  
VXP  C05  C06   SING  Y  N   9  
VXP  C05  C04   SING  N  N  10  
VXP  C06  N07   SING  N  N  11  
VXP  N03  C04   SING  N  N  12  
VXP  C04  O21   DOUB  N  N  13  
VXP  N07  C08   SING  N  N  14  
VXP  C08  C09   SING  N  N  15  
VXP  C09  C16   DOUB  Y  N  16  
VXP  C09  C10   SING  Y  N  17  
VXP  C16  C14   SING  Y  N  18  
VXP  C10  C11   DOUB  Y  N  19  
VXP  C14  O15   SING  N  N  20  
VXP  C14  C13   DOUB  Y  N  21  
VXP  C11  C13   SING  Y  N  22  
VXP  C11  CL12  SING  N  N  23  
VXP  C10  H1    SING  N  N  24  
VXP  C13  H2    SING  N  N  25  
VXP  C16  H3    SING  N  N  26  
VXP  C17  H4    SING  N  N  27  
VXP  C18  H5    SING  N  N  28  
VXP  C19  H6    SING  N  N  29  
VXP  C08  H7    SING  N  N  30  
VXP  C08  H8    SING  N  N  31  
VXP  N03  H9    SING  N  N  32  
VXP  N07  H10   SING  N  N  33  
VXP  O15  H11   SING  N  N  34  
#   #
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
VXP  SMILES            ACDLabs               12.01  "c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl"  
VXP  InChI             InChI                 1.03   "InChI=1S/C15H11ClN2O3/c16-9-4-8(5-10(19)6-9)7-17-12-3-1-2-11-13(12)15(21)18-14(11)20/h1-6,17,19H,7H2,(H,18,20,21)"  
VXP  InChIKey          InChI                 1.03   FVZAQJMHARITOQ-UHFFFAOYSA-N  
VXP  SMILES_CANONICAL  CACTVS                3.385  "Oc1cc(Cl)cc(CNc2cccc3C(=O)NC(=O)c23)c1"  
VXP  SMILES            CACTVS                3.385  "Oc1cc(Cl)cc(CNc2cccc3C(=O)NC(=O)c23)c1"  
VXP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(c(c1)NCc3cc(cc(c3)Cl)O)C(=O)NC2=O"  
VXP  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(c(c1)NCc3cc(cc(c3)Cl)O)C(=O)NC2=O"  
#   #
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
VXP  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione"  
VXP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[(3-chloranyl-5-oxidanyl-phenyl)methylamino]isoindole-1,3-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VXP  "Create component"  2020-09-20  RCSB  
VXP  "Initial release"   2020-12-16  RCSB  
##
