data_OH7
#

_chem_comp.id                                   OH7
_chem_comp.name                                 "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H17 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-24
_chem_comp.pdbx_modified_date                   2019-12-06
_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                       211.261
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OH7
_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       6PG6
_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
OH7  C10  C1   C  0  1  N  N  N  135.616  -24.689  24.946  -2.834   0.209   0.102  C10  OH7   1  
OH7  C13  C2   C  0  1  N  N  N  135.231  -27.647  27.488  -6.645  -0.026  -0.171  C13  OH7   2  
OH7  O01  O1   O  0  1  N  N  N  137.632  -32.065  20.131   5.961   1.280   0.213  O01  OH7   3  
OH7  C02  C3   C  0  1  N  N  N  138.149  -31.007  20.931   4.708   1.500  -0.438  C02  OH7   4  
OH7  C03  C4   C  0  1  Y  N  N  137.155  -29.837  21.061   3.777   0.353  -0.140  C03  OH7   5  
OH7  C04  C5   C  0  1  Y  N  N  135.926  -29.711  20.431   4.062  -0.718   0.625  C04  OH7   6  
OH7  N05  N1   N  0  1  Y  N  N  135.421  -28.521  20.830   2.944  -1.508   0.631  N05  OH7   7  
OH7  C06  C6   C  0  1  Y  N  N  136.324  -27.922  21.655   2.015  -0.892  -0.130  C06  OH7   8  
OH7  C07  C7   C  0  1  N  N  N  136.194  -26.539  22.294   0.625  -1.404  -0.406  C07  OH7   9  
OH7  C08  C8   C  0  1  N  N  N  134.873  -26.259  23.033  -0.399  -0.337  -0.012  C08  OH7  10  
OH7  C09  C9   C  0  1  N  N  N  134.816  -24.847  23.643  -1.810  -0.857  -0.292  C09  OH7  11  
OH7  N11  N2   N  0  1  N  N  N  135.130  -25.615  25.951  -4.186  -0.288  -0.166  N11  OH7  12  
OH7  C12  C10  C  0  1  N  N  N  135.885  -26.754  26.435  -5.255   0.486   0.105  C12  OH7  13  
OH7  O14  O2   O  0  1  N  N  N  136.959  -26.997  26.011  -5.099   1.595   0.570  O14  OH7  14  
OH7  N15  N3   N  0  1  Y  N  N  137.373  -28.737  21.766   2.519   0.223  -0.584  N15  OH7  15  
OH7  H1   H1   H  0  1  N  N  N  136.678  -24.894  24.747  -2.734   0.435   1.163  H1   OH7  16  
OH7  H2   H2   H  0  1  N  N  N  135.505  -23.660  25.317  -2.658   1.114  -0.480  H2   OH7  17  
OH7  H3   H3   H  0  1  N  N  N  135.908  -28.477  27.737  -6.586  -1.033  -0.584  H3   OH7  18  
OH7  H4   H4   H  0  1  N  N  N  135.026  -27.057  28.393  -7.215  -0.048   0.758  H4   OH7  19  
OH7  H5   H5   H  0  1  N  N  N  134.287  -28.050  27.092  -7.140   0.632  -0.886  H5   OH7  20  
OH7  H6   H6   H  0  1  N  N  N  138.273  -32.764  20.076   6.610   1.980   0.064  H6   OH7  21  
OH7  H7   H7   H  0  1  N  N  N  138.370  -31.398  21.935   4.268   2.429  -0.075  H7   OH7  22  
OH7  H8   H8   H  0  1  N  N  N  139.076  -30.635  20.470   4.866   1.570  -1.515  H8   OH7  23  
OH7  H9   H9   H  0  1  N  N  N  135.465  -30.419  19.758   4.993  -0.916   1.135  H9   OH7  24  
OH7  H10  H10  H  0  1  N  N  N  134.534  -28.144  20.564   2.840  -2.353   1.096  H10  OH7  25  
OH7  H11  H11  H  0  1  N  N  N  137.015  -26.424  23.017   0.525  -1.630  -1.467  H11  OH7  26  
OH7  H12  H12  H  0  1  N  N  N  136.299  -25.789  21.497   0.449  -2.309   0.176  H12  OH7  27  
OH7  H13  H13  H  0  1  N  N  N  134.042  -26.367  22.320  -0.299  -0.112   1.050  H13  OH7  28  
OH7  H14  H14  H  0  1  N  N  N  134.760  -26.996  23.842  -0.223   0.567  -0.594  H14  OH7  29  
OH7  H15  H15  H  0  1  N  N  N  135.216  -24.136  22.905  -1.986  -1.762   0.290  H15  OH7  30  
OH7  H16  H16  H  0  1  N  N  N  133.764  -24.605  23.853  -1.911  -1.083  -1.354  H16  OH7  31  
OH7  H17  H17  H  0  1  N  N  N  134.219  -25.458  26.333  -4.311  -1.175  -0.538  H17  OH7  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
OH7  O01  C02  SING  N  N   1  
OH7  C04  N05  SING  Y  N   2  
OH7  C04  C03  DOUB  Y  N   3  
OH7  N05  C06  SING  Y  N   4  
OH7  C02  C03  SING  N  N   5  
OH7  C03  N15  SING  Y  N   6  
OH7  C06  N15  DOUB  Y  N   7  
OH7  C06  C07  SING  N  N   8  
OH7  C07  C08  SING  N  N   9  
OH7  C08  C09  SING  N  N  10  
OH7  C09  C10  SING  N  N  11  
OH7  C10  N11  SING  N  N  12  
OH7  N11  C12  SING  N  N  13  
OH7  O14  C12  DOUB  N  N  14  
OH7  C12  C13  SING  N  N  15  
OH7  C10  H1   SING  N  N  16  
OH7  C10  H2   SING  N  N  17  
OH7  C13  H3   SING  N  N  18  
OH7  C13  H4   SING  N  N  19  
OH7  C13  H5   SING  N  N  20  
OH7  O01  H6   SING  N  N  21  
OH7  C02  H7   SING  N  N  22  
OH7  C02  H8   SING  N  N  23  
OH7  C04  H9   SING  N  N  24  
OH7  N05  H10  SING  N  N  25  
OH7  C07  H11  SING  N  N  26  
OH7  C07  H12  SING  N  N  27  
OH7  C08  H13  SING  N  N  28  
OH7  C08  H14  SING  N  N  29  
OH7  C09  H15  SING  N  N  30  
OH7  C09  H16  SING  N  N  31  
OH7  N11  H17  SING  N  N  32  
#   #
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
OH7  SMILES            ACDLabs               12.01  "C(NC(C)=O)CCCc1ncc(CO)n1"  
OH7  InChI             InChI                 1.03   "InChI=1S/C10H17N3O2/c1-8(15)11-5-3-2-4-10-12-6-9(7-14)13-10/h6,14H,2-5,7H2,1H3,(H,11,15)(H,12,13)"  
OH7  InChIKey          InChI                 1.03   RGIIKOKBGRWBCV-UHFFFAOYSA-N  
OH7  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)NCCCCc1[nH]cc(CO)n1"  
OH7  SMILES            CACTVS                3.385  "CC(=O)NCCCCc1[nH]cc(CO)n1"  
OH7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)NCCCCc1[nH]cc(n1)CO"  
OH7  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)NCCCCc1[nH]cc(n1)CO"  
#   #
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
OH7  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide"  
OH7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-[4-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]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
OH7  "Create component"  2019-06-24  RCSB  
OH7  "Initial release"   2019-12-11  RCSB  
##
