data_VY6
# 
_chem_comp.id                                    VY6 
_chem_comp.name                                  "2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        211.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VY6 
_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        7FNS 
_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 
VY6 C7  C1  C 0 1 N N N 42.301 27.813 49.047 2.367  0.806  1.383  C7  VY6 1  
VY6 C8  C2  C 0 1 N N N 40.616 27.241 47.564 3.741  -0.575 -0.011 C8  VY6 2  
VY6 C9  C3  C 0 1 N N N 39.637 28.245 48.189 2.586  -0.746 -1.001 C9  VY6 3  
VY6 O1  O1  O 0 1 N N N 39.443 32.772 50.907 -2.674 2.344  0.112  O1  VY6 4  
VY6 C1  C4  C 0 1 Y N N 42.307 33.444 47.966 -2.731 -1.917 0.780  C1  VY6 5  
VY6 C5  C5  C 0 1 N N N 41.266 30.080 47.663 0.173  -0.863 -1.184 C5  VY6 6  
VY6 C6  C6  C 0 1 N N N 41.397 28.807 49.791 1.198  0.649  0.408  C6  VY6 7  
VY6 C4  C7  C 0 1 N N N 39.790 31.858 50.090 -1.761 1.453  -0.324 C4  VY6 8  
VY6 C3  C8  C 0 1 Y N N 40.829 32.217 49.082 -1.922 0.023  -0.014 C3  VY6 9  
VY6 O3  O2  O 0 1 N N N 41.513 26.792 48.522 3.599  0.676  0.669  O3  VY6 10 
VY6 C2  C9  C 0 1 Y N N 41.410 31.474 48.078 -1.093 -0.999 -0.379 C2  VY6 11 
VY6 O2  O3  O 0 1 N N N 39.298 30.739 50.113 -0.805 1.831  -0.972 O2  VY6 12 
VY6 C   C10 C 0 1 Y N N 41.423 33.499 49.004 -3.003 -0.603 0.761  C   VY6 13 
VY6 O   O4  O 0 1 Y N N 42.308 32.212 47.382 -1.596 -2.141 0.101  O   VY6 14 
VY6 N   N1  N 0 1 N N N 40.454 29.386 48.765 1.309  -0.647 -0.278 N   VY6 15 
VY6 H1  H1  H 0 1 N N N 43.037 27.389 49.746 2.320  1.788  1.852  H1  VY6 16 
VY6 H2  H2  H 0 1 N N N 42.826 28.331 48.231 2.307  0.033  2.150  H2  VY6 17 
VY6 H3  H3  H 0 1 N N N 40.053 26.385 47.163 3.722  -1.388 0.715  H3  VY6 18 
VY6 H4  H4  H 0 1 N N N 41.169 27.731 46.749 4.688  -0.590 -0.550 H4  VY6 19 
VY6 H5  H5  H 0 1 N N N 38.950 28.627 47.420 2.636  0.037  -1.758 H5  VY6 20 
VY6 H6  H6  H 0 1 N N N 39.059 27.757 48.988 2.658  -1.722 -1.480 H6  VY6 21 
VY6 H7  H7  H 0 1 N N N 38.776 32.436 51.494 -2.525 3.272  -0.116 H7  VY6 22 
VY6 H8  H8  H 0 1 N N N 42.926 34.270 47.648 -3.329 -2.673 1.268  H8  VY6 23 
VY6 H9  H9  H 0 1 N N N 40.733 30.021 46.703 0.336  -1.773 -1.761 H9  VY6 24 
VY6 H10 H10 H 0 1 N N N 42.255 29.608 47.563 0.083  -0.014 -1.862 H10 VY6 25 
VY6 H11 H11 H 0 1 N N N 42.003 29.606 50.243 0.257  0.690  0.957  H11 VY6 26 
VY6 H12 H12 H 0 1 N N N 40.829 28.288 50.578 1.226  1.454  -0.327 H12 VY6 27 
VY6 H13 H13 H 0 1 N N N 41.218 34.349 49.638 -3.845 -0.106 1.222  H13 VY6 28 
# 
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 
VY6 O  C1  SING Y N 1  
VY6 O  C2  SING Y N 2  
VY6 C8 C9  SING N N 3  
VY6 C8 O3  SING N N 4  
VY6 C5 C2  SING N N 5  
VY6 C5 N   SING N N 6  
VY6 C1 C   DOUB Y N 7  
VY6 C2 C3  DOUB Y N 8  
VY6 C9 N   SING N N 9  
VY6 O3 C7  SING N N 10 
VY6 N  C6  SING N N 11 
VY6 C  C3  SING Y N 12 
VY6 C7 C6  SING N N 13 
VY6 C3 C4  SING N N 14 
VY6 C4 O2  DOUB N N 15 
VY6 C4 O1  SING N N 16 
VY6 C7 H1  SING N N 17 
VY6 C7 H2  SING N N 18 
VY6 C8 H3  SING N N 19 
VY6 C8 H4  SING N N 20 
VY6 C9 H5  SING N N 21 
VY6 C9 H6  SING N N 22 
VY6 O1 H7  SING N N 23 
VY6 C1 H8  SING N N 24 
VY6 C5 H9  SING N N 25 
VY6 C5 H10 SING N N 26 
VY6 C6 H11 SING N N 27 
VY6 C6 H12 SING N N 28 
VY6 C  H13 SING N N 29 
# 
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 
VY6 SMILES           ACDLabs              12.01 "O=C(O)c1ccoc1CN1CCOCC1"                                                                 
VY6 InChI            InChI                1.06  "InChI=1S/C10H13NO4/c12-10(13)8-1-4-15-9(8)7-11-2-5-14-6-3-11/h1,4H,2-3,5-7H2,(H,12,13)" 
VY6 InChIKey         InChI                1.06  WSBKJYRHFNGTRA-UHFFFAOYSA-N                                                              
VY6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccoc1CN2CCOCC2"                                                                 
VY6 SMILES           CACTVS               3.385 "OC(=O)c1ccoc1CN2CCOCC2"                                                                 
VY6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1coc(c1C(=O)O)CN2CCOCC2"                                                               
VY6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1coc(c1C(=O)O)CN2CCOCC2"                                                               
# 
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 
VY6 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid" 
VY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(morpholin-4-ylmethyl)furan-3-carboxylic acid"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VY6 "Create component" 2022-09-02 RCSB 
VY6 "Initial release"  2022-11-02 RCSB 
# 
