data_GB5
#

_chem_comp.id                                   GB5
_chem_comp.name                                 "(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H8 Cl N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        4-CHLOROCINNAMYLHYDROXAMATE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-10-05
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       197.618
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GB5
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
GB5  O12   O12   O   0  1  N  N  N  34.779  27.399  11.121   2.112  -0.993  -4.405  O12   GB5   1  
GB5  C11   C11   C   0  1  N  N  N  34.459  28.190  11.999   1.025  -0.843  -3.857  C11   GB5   2  
GB5  N13   N13   N   0  1  N  N  N  34.432  27.773  13.280  -0.173  -0.658  -4.499  N13   GB5   3  
GB5  O14   O14   O   0  1  N  N  N  34.612  26.421  13.623  -0.119  -0.645  -5.900  O14   GB5   4  
GB5  C10   C10   C   0  1  N  N  N  33.991  29.573  11.644   0.862  -0.834  -2.377  C10   GB5   5  
GB5  C9    C9    C   0  1  N  N  N  33.772  29.902  10.352   1.929  -1.015  -1.566  C9    GB5   6  
GB5  C1    C1    C   0  1  Y  N  N  33.258  31.211   9.824   1.885  -1.036  -0.112  C1    GB5   7  
GB5  C2    C2    C   0  1  Y  N  N  32.940  32.323  10.612   0.807  -0.463   0.561  C2    GB5   8  
GB5  C3    C3    C   0  1  Y  N  N  32.451  33.501  10.022   0.764  -0.484   1.955  C3    GB5   9  
GB5  C4    C4    C   0  1  Y  N  N  32.263  33.604   8.638   1.800  -1.079   2.676  C4    GB5  10  
GB5  CL1   CL1   CL  0  0  N  N  N  31.742  34.885   8.021   1.747  -1.105   4.395  CL1   GB5  11  
GB5  C5    C5    C   0  1  Y  N  N  32.570  32.493   7.855   2.878  -1.652   2.002  C5    GB5  12  
GB5  C6    C6    C   0  1  Y  N  N  33.055  31.321   8.442   2.921  -1.631   0.608  C6    GB5  13  
GB5  HN13  HN13  H   0  0  N  N  N  34.280  28.443  14.007  -1.043  -0.539  -3.993  HN13  GB5  14  
GB5  HO14  HO14  H   0  0  N  N  N  34.653  25.896  12.832  -0.347  -1.572  -6.089  HO14  GB5  15  
GB5  H10   H10   H   0  1  N  N  N  33.830  30.304  12.422  -0.136  -0.690  -1.977  H10   GB5  16  
GB5  H9    H9    H   0  1  N  N  N  33.990  29.140   9.618   2.912  -1.181  -2.021  H9    GB5  17  
GB5  H2    H2    H   0  1  N  N  N  33.072  32.275  11.683  -0.008   0.004   0.013  H2    GB5  18  
GB5  H3    H3    H   0  1  N  N  N  32.215  34.347  10.651  -0.083  -0.034   2.467  H3    GB5  19  
GB5  H5    H5    H   0  1  N  N  N  32.432  32.538   6.785   3.693  -2.118   2.551  H5    GB5  20  
GB5  H6    H6    H   0  1  N  N  N  33.280  30.474   7.811   3.768  -2.082   0.097  H6    GB5  21  
#   #
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
GB5  O12  C11   DOUB  N  N   1  
GB5  C11  C10   SING  N  N   2  
GB5  C11  N13   SING  N  N   3  
GB5  N13  O14   SING  N  N   4  
GB5  N13  HN13  SING  N  N   5  
GB5  O14  HO14  SING  N  N   6  
GB5  C10  C9    DOUB  N  E   7  
GB5  C10  H10   SING  N  N   8  
GB5  C9   C1    SING  N  N   9  
GB5  C9   H9    SING  N  N  10  
GB5  C1   C6    SING  Y  N  11  
GB5  C1   C2    DOUB  Y  N  12  
GB5  C2   C3    SING  Y  N  13  
GB5  C2   H2    SING  N  N  14  
GB5  C3   C4    DOUB  Y  N  15  
GB5  C3   H3    SING  N  N  16  
GB5  C4   C5    SING  Y  N  17  
GB5  C4   CL1   SING  N  N  18  
GB5  C5   C6    DOUB  Y  N  19  
GB5  C5   H5    SING  N  N  20  
GB5  C6   H6    SING  N  N  21  
#   #
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
GB5  SMILES            ACDLabs               10.04  "Clc1ccc(/C=C/C(=O)NO)cc1"  
GB5  SMILES_CANONICAL  CACTVS                3.341  "ONC(=O)\C=C\c1ccc(Cl)cc1"  
GB5  SMILES            CACTVS                3.341  "ONC(=O)C=Cc1ccc(Cl)cc1"  
GB5  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1\C=C\C(=O)NO)Cl"  
GB5  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1C=CC(=O)NO)Cl"  
GB5  InChI             InChI                 1.03   "InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+"  
GB5  InChIKey          InChI                 1.03   YPYUWBDOEMPXSK-ZZXKWVIFSA-N  
#   #
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
GB5  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide"  
GB5  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(E)-3-(4-chlorophenyl)-N-hydroxy-prop-2-enamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GB5  "Create component"   2006-10-05  RCSB  
GB5  "Modify descriptor"  2011-06-04  RCSB  
GB5  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GB5
_pdbx_chem_comp_synonyms.name        4-CHLOROCINNAMYLHYDROXAMATE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
