data_9VW
# 
_chem_comp.id                                    9VW 
_chem_comp.name                                  "1-cyclohexyl-3-(pyridin-3-ylmethyl)urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-19 
_chem_comp.pdbx_modified_date                    2018-02-09 
_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                        233.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9VW 
_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        5OIL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9VW C13 C1  C 0 1 Y N N 35.953 48.758 -77.377 5.669  0.317  -0.801 C13 9VW 1  
9VW C20 C2  C 0 1 N N N 42.126 52.307 -81.706 -2.816 0.267  0.113  C20 9VW 2  
9VW C22 C3  C 0 1 N N N 41.668 53.738 -81.435 -3.648 1.419  -0.453 C22 9VW 3  
9VW C28 C4  C 0 1 N N N 43.999 54.578 -81.852 -5.631 -0.092 -0.616 C28 9VW 4  
9VW O01 O1  O 0 1 N N N 39.922 50.711 -82.580 -0.720 -0.748 1.473  O01 9VW 5  
9VW C02 C5  C 0 1 N N N 40.268 50.687 -81.392 -0.436 -0.106 0.481  C02 9VW 6  
9VW N03 N1  N 0 1 N N N 39.654 49.934 -80.452 0.855  0.058  0.130  N03 9VW 7  
9VW C05 C6  C 0 1 N N N 38.528 49.060 -80.736 1.916  -0.540 0.944  C05 9VW 8  
9VW C08 C7  C 0 1 Y N N 37.585 48.958 -79.565 3.257  -0.212 0.340  C08 9VW 9  
9VW C09 C8  C 0 1 Y N N 36.390 49.663 -79.527 3.936  0.936  0.719  C09 9VW 10 
9VW C11 C9  C 0 1 Y N N 35.556 49.561 -78.427 5.167  1.198  0.138  C11 9VW 11 
9VW N15 N2  N 0 1 Y N N 37.114 48.076 -77.368 4.991  -0.761 -1.145 N15 9VW 12 
9VW C16 C10 C 0 1 Y N N 37.904 48.198 -78.448 3.820  -1.044 -0.609 C16 9VW 13 
9VW N18 N3  N 0 1 N N N 41.328 51.376 -80.912 -1.413 0.444  -0.269 N18 9VW 14 
9VW C25 C11 C 0 1 N N N 42.527 54.748 -82.187 -5.114 1.234  -0.055 C25 9VW 15 
9VW C31 C12 C 0 1 N N N 44.460 53.160 -82.130 -4.799 -1.244 -0.050 C31 9VW 16 
9VW C34 C13 C 0 1 N N N 43.601 52.138 -81.381 -3.333 -1.059 -0.449 C34 9VW 17 
9VW H1  H1  H 0 1 N N N 35.300 48.672 -76.521 6.625  0.515  -1.262 H1  9VW 18 
9VW H2  H2  H 0 1 N N N 41.978 52.092 -82.774 -2.899 0.258  1.199  H2  9VW 19 
9VW H3  H3  H 0 1 N N N 41.741 53.939 -80.356 -3.279 2.364  -0.053 H3  9VW 20 
9VW H4  H4  H 0 1 N N N 40.622 53.846 -81.758 -3.565 1.428  -1.540 H4  9VW 21 
9VW H5  H5  H 0 1 N N N 44.590 55.275 -82.464 -6.675 -0.224 -0.333 H5  9VW 22 
9VW H6  H6  H 0 1 N N N 44.154 54.804 -80.787 -5.548 -0.083 -1.703 H6  9VW 23 
9VW H7  H7  H 0 1 N N N 39.992 49.981 -79.512 1.081  0.570  -0.662 H7  9VW 24 
9VW H8  H8  H 0 1 N N N 37.978 49.459 -81.601 1.866  -0.140 1.957  H8  9VW 25 
9VW H9  H9  H 0 1 N N N 38.909 48.056 -80.974 1.786  -1.622 0.974  H9  9VW 26 
9VW H10 H10 H 0 1 N N N 36.110 50.293 -80.358 3.515  1.611  1.450  H10 9VW 27 
9VW H11 H11 H 0 1 N N N 34.619 50.096 -78.391 5.727  2.079  0.415  H11 9VW 28 
9VW H12 H12 H 0 1 N N N 38.847 47.671 -78.447 3.298  -1.940 -0.910 H12 9VW 29 
9VW H13 H13 H 0 1 N N N 41.581 51.240 -79.954 -1.186 0.957  -1.060 H13 9VW 30 
9VW H14 H14 H 0 1 N N N 42.211 55.764 -81.909 -5.196 1.226  1.032  H14 9VW 31 
9VW H15 H15 H 0 1 N N N 42.387 54.603 -83.268 -5.706 2.055  -0.458 H15 9VW 32 
9VW H16 H16 H 0 1 N N N 44.388 52.965 -83.210 -4.882 -1.253 1.036  H16 9VW 33 
9VW H17 H17 H 0 1 N N N 45.506 53.054 -81.807 -5.168 -2.189 -0.450 H17 9VW 34 
9VW H18 H18 H 0 1 N N N 43.917 51.125 -81.670 -3.251 -1.051 -1.535 H18 9VW 35 
9VW H19 H19 H 0 1 N N N 43.747 52.273 -80.299 -2.741 -1.880 -0.045 H19 9VW 36 
# 
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 
9VW O01 C02 DOUB N N 1  
9VW C25 C28 SING N N 2  
9VW C25 C22 SING N N 3  
9VW C31 C28 SING N N 4  
9VW C31 C34 SING N N 5  
9VW C20 C22 SING N N 6  
9VW C20 C34 SING N N 7  
9VW C20 N18 SING N N 8  
9VW C02 N18 SING N N 9  
9VW C02 N03 SING N N 10 
9VW C05 N03 SING N N 11 
9VW C05 C08 SING N N 12 
9VW C08 C09 DOUB Y N 13 
9VW C08 C16 SING Y N 14 
9VW C09 C11 SING Y N 15 
9VW C16 N15 DOUB Y N 16 
9VW C11 C13 DOUB Y N 17 
9VW C13 N15 SING Y N 18 
9VW C13 H1  SING N N 19 
9VW C20 H2  SING N N 20 
9VW C22 H3  SING N N 21 
9VW C22 H4  SING N N 22 
9VW C28 H5  SING N N 23 
9VW C28 H6  SING N N 24 
9VW N03 H7  SING N N 25 
9VW C05 H8  SING N N 26 
9VW C05 H9  SING N N 27 
9VW C09 H10 SING N N 28 
9VW C11 H11 SING N N 29 
9VW C16 H12 SING N N 30 
9VW N18 H13 SING N N 31 
9VW C25 H14 SING N N 32 
9VW C25 H15 SING N N 33 
9VW C31 H16 SING N N 34 
9VW C31 H17 SING N N 35 
9VW C34 H18 SING N N 36 
9VW C34 H19 SING N N 37 
# 
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 
9VW InChI            InChI                1.03  "InChI=1S/C13H19N3O/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h4-5,8-9,12H,1-3,6-7,10H2,(H2,15,16,17)" 
9VW InChIKey         InChI                1.03  XXSTXXTVGPRZSU-UHFFFAOYSA-N                                                                                   
9VW SMILES_CANONICAL CACTVS               3.385 "O=C(NCc1cccnc1)NC2CCCCC2"                                                                                    
9VW SMILES           CACTVS               3.385 "O=C(NCc1cccnc1)NC2CCCCC2"                                                                                    
9VW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CNC(=O)NC2CCCCC2"                                                                                  
9VW SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CNC(=O)NC2CCCCC2"                                                                                  
# 
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 
9VW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-cyclohexyl-3-(pyridin-3-ylmethyl)urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9VW "Create component" 2017-07-19 EBI  
9VW "Initial release"  2018-02-14 RCSB 
# 
