data_T9B
#

_chem_comp.id                                   T9B
_chem_comp.name                                 "(2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H17 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-20
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       235.279
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9B
_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       7BCK
_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
T9B  C13  C1   C  0  1  N  N  S   0.250   -5.000   6.207  -3.216  -0.160   0.592  C13  T9B   1  
T9B  C15  C2   C  0  1  N  N  N  -1.699   -6.072   5.385  -4.785  -1.815  -0.264  C15  T9B   2  
T9B  C01  C3   C  0  1  N  N  N  -0.802  -13.641   9.305   5.963  -0.678   1.153  C01  T9B   3  
T9B  C03  C4   C  0  1  Y  N  N  -0.488  -11.401   8.557   4.002  -0.393  -0.161  C03  T9B   4  
T9B  C04  C5   C  0  1  Y  N  N  -0.798  -10.059   8.772   3.241  -0.615  -1.299  C04  T9B   5  
T9B  C05  C6   C  0  1  Y  N  N   0.048   -9.054   8.329   1.986  -0.049  -1.412  C05  T9B   6  
T9B  C06  C7   C  0  1  Y  N  N   1.215   -9.355   7.668   1.488   0.739  -0.391  C06  T9B   7  
T9B  C07  C8   C  0  1  Y  N  N   1.544  -10.698   7.438   2.244   0.962   0.745  C07  T9B   8  
T9B  C08  C9   C  0  1  Y  N  N   0.684  -11.722   7.883   3.497   0.394   0.865  C08  T9B   9  
T9B  C09  C10  C  0  1  N  N  N   2.174   -8.245   7.206   0.119   1.357  -0.517  C09  T9B  10  
T9B  C11  C11  C  0  1  N  N  N   0.904   -6.049   7.062  -2.185   0.783   0.027  C11  T9B  11  
T9B  C14  C12  C  0  1  N  N  N  -1.371   -5.269   6.360  -3.283  -1.452  -0.252  C14  T9B  12  
T9B  C16  C13  C  0  1  N  N  N  -0.676   -5.769   4.230  -5.447  -0.700   0.575  C16  T9B  13  
T9B  N10  N1   N  0  1  N  N  N   1.511   -7.193   6.413  -0.882   0.440   0.033  N10  T9B  14  
T9B  O02  O1   O  0  1  N  N  N  -1.372  -12.372   9.033   5.236  -0.950  -0.047  O02  T9B  15  
T9B  O12  O2   O  0  1  N  N  N   0.915   -5.963   8.263  -2.529   1.852  -0.432  O12  T9B  16  
T9B  O17  O3   O  0  1  N  N  N   0.576   -5.235   4.942  -4.536   0.417   0.490  O17  T9B  17  
T9B  H1   H1   H  0  1  N  N  N   0.489   -3.986   6.559  -2.983  -0.397   1.630  H1   T9B  18  
T9B  H2   H2   H  0  1  N  N  N  -2.727   -5.871   5.050  -5.172  -1.808  -1.283  H2   T9B  19  
T9B  H3   H3   H  0  1  N  N  N  -1.617   -7.121   5.706  -4.945  -2.790   0.197  H3   T9B  20  
T9B  H4   H4   H  0  1  N  N  N  -1.583  -14.323   9.672   6.116   0.397   1.250  H4   T9B  21  
T9B  H5   H5   H  0  1  N  N  N  -0.361  -14.050   8.384   5.397  -1.043   2.010  H5   T9B  22  
T9B  H6   H6   H  0  1  N  N  N  -0.019  -13.535  10.070   6.929  -1.181   1.115  H6   T9B  23  
T9B  H7   H7   H  0  1  N  N  N  -1.709   -9.799   9.290   3.630  -1.230  -2.097  H7   T9B  24  
T9B  H8   H8   H  0  1  N  N  N  -0.213   -8.021   8.506   1.394  -0.221  -2.299  H8   T9B  25  
T9B  H9   H9   H  0  1  N  N  N   2.458  -10.948   6.919   1.853   1.579   1.541  H9   T9B  26  
T9B  H10  H10  H  0  1  N  N  N   0.936  -12.756   7.700   4.088   0.568   1.752  H10  T9B  27  
T9B  H11  H11  H  0  1  N  N  N   2.964   -8.700   6.591   0.093   2.297   0.035  H11  T9B  28  
T9B  H12  H12  H  0  1  N  N  N   2.624   -7.780   8.096  -0.099   1.546  -1.568  H12  T9B  29  
T9B  H13  H13  H  0  1  N  N  N  -1.924   -4.322   6.277  -2.928  -1.264  -1.266  H13  T9B  30  
T9B  H14  H14  H  0  1  N  N  N  -1.590   -5.738   7.331  -2.701  -2.246   0.217  H14  T9B  31  
T9B  H15  H15  H  0  1  N  N  N  -1.082   -5.013   3.542  -6.416  -0.433   0.154  H15  T9B  32  
T9B  H16  H16  H  0  1  N  N  N  -0.441   -6.686   3.670  -5.559  -1.021   1.611  H16  T9B  33  
T9B  H17  H17  H  0  1  N  N  N   1.480   -7.270   5.416  -0.608  -0.415   0.400  H17  T9B  34  
#   #
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
T9B  C16  O17  SING  N  N   1  
T9B  C16  C15  SING  N  N   2  
T9B  O17  C13  SING  N  N   3  
T9B  C15  C14  SING  N  N   4  
T9B  C13  C14  SING  N  N   5  
T9B  C13  C11  SING  N  N   6  
T9B  N10  C11  SING  N  N   7  
T9B  N10  C09  SING  N  N   8  
T9B  C11  O12  DOUB  N  N   9  
T9B  C09  C06  SING  N  N  10  
T9B  C07  C06  DOUB  Y  N  11  
T9B  C07  C08  SING  Y  N  12  
T9B  C06  C05  SING  Y  N  13  
T9B  C08  C03  DOUB  Y  N  14  
T9B  C05  C04  DOUB  Y  N  15  
T9B  C03  C04  SING  Y  N  16  
T9B  C03  O02  SING  N  N  17  
T9B  O02  C01  SING  N  N  18  
T9B  C13  H1   SING  N  N  19  
T9B  C15  H2   SING  N  N  20  
T9B  C15  H3   SING  N  N  21  
T9B  C01  H4   SING  N  N  22  
T9B  C01  H5   SING  N  N  23  
T9B  C01  H6   SING  N  N  24  
T9B  C04  H7   SING  N  N  25  
T9B  C05  H8   SING  N  N  26  
T9B  C07  H9   SING  N  N  27  
T9B  C08  H10  SING  N  N  28  
T9B  C09  H11  SING  N  N  29  
T9B  C09  H12  SING  N  N  30  
T9B  C14  H13  SING  N  N  31  
T9B  C14  H14  SING  N  N  32  
T9B  C16  H15  SING  N  N  33  
T9B  C16  H16  SING  N  N  34  
T9B  N10  H17  SING  N  N  35  
#   #
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
T9B  InChI             InChI                 1.03   "InChI=1S/C13H17NO3/c1-16-11-6-4-10(5-7-11)9-14-13(15)12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m0/s1"  
T9B  InChIKey          InChI                 1.03   VUHXHMGNBINEHD-LBPRGKRZSA-N  
T9B  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(CNC(=O)[C@@H]2CCCO2)cc1"  
T9B  SMILES            CACTVS                3.385  "COc1ccc(CNC(=O)[CH]2CCCO2)cc1"  
T9B  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)CNC(=O)[C@@H]2CCCO2"  
T9B  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)CNC(=O)C2CCCO2"  
#
_pdbx_chem_comp_identifier.comp_id          T9B
_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       "(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide"
#   #
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  T9B  "(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide"  PDB      ?  
2  T9B  898585                                                         PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T9B  "Create component"  2020-12-20  PDBE  
T9B  "Initial release"   2022-01-12  RCSB  
##
