data_XTV
# 
_chem_comp.id                                    XTV 
_chem_comp.name                                  "2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-12 
_chem_comp.pdbx_modified_date                    2017-02-10 
_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                        332.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XTV 
_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        5UGU 
_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 
XTV NAA N1  N 0 1 N N N -22.311 4.924 -10.037 6.494  -0.950 -0.504 NAA XTV 1  
XTV CAC C1  C 0 1 N N N -21.559 5.497 -10.458 5.689  -0.183 -0.269 CAC XTV 2  
XTV CAT C2  C 0 1 Y N N -20.518 6.298 -11.044 4.675  0.784  0.026  CAT XTV 3  
XTV CAF C3  C 0 1 Y N N -20.595 7.677 -10.863 5.012  2.131  0.179  CAF XTV 4  
XTV CAD C4  C 0 1 Y N N -19.632 8.513 -11.418 4.031  3.056  0.463  CAD XTV 5  
XTV CAE C5  C 0 1 Y N N -18.614 7.878 -12.128 2.711  2.657  0.599  CAE XTV 6  
XTV CAG C6  C 0 1 Y N N -18.529 6.503 -12.389 2.365  1.329  0.450  CAG XTV 7  
XTV CAW C7  C 0 1 Y N N -19.486 5.696 -11.785 3.338  0.384  0.159  CAW XTV 8  
XTV OAQ O1  O 0 1 N N N -19.538 4.327 -11.905 2.998  -0.921 0.013  OAQ XTV 9  
XTV CAV C8  C 0 1 Y N N -18.384 3.717 -12.391 1.679  -1.246 0.052  CAV XTV 10 
XTV CAR C9  C 0 1 Y N N -17.207 3.695 -11.598 0.909  -1.178 -1.106 CAR XTV 11 
XTV CAJ C10 C 0 1 Y N N -16.072 3.095 -12.145 -0.435 -1.510 -1.061 CAJ XTV 12 
XTV OAB O2  O 0 1 N N N -17.191 4.330 -10.376 1.475  -0.786 -2.279 OAB XTV 13 
XTV CAI C11 C 0 1 Y N N -18.368 3.139 -13.646 1.097  -1.651 1.243  CAI XTV 14 
XTV CAH C12 C 0 1 Y N N -17.245 2.495 -14.153 -0.244 -1.980 1.281  CAH XTV 15 
XTV CAS C13 C 0 1 Y N N -16.060 2.504 -13.405 -1.010 -1.907 0.132  CAS XTV 16 
XTV CAN C14 C 0 1 N N N -14.916 1.845 -13.896 -2.472 -2.268 0.178  CAN XTV 17 
XTV NAY N2  N 0 1 Y N N -14.250 2.639 -14.938 -3.261 -1.072 0.487  NAY XTV 18 
XTV CAK C15 C 0 1 Y N N -13.620 3.819 -14.930 -4.287 -0.587 -0.250 CAK XTV 19 
XTV NAP N3  N 0 1 Y N N -14.255 2.185 -16.133 -3.099 -0.305 1.508  NAP XTV 20 
XTV NAO N4  N 0 1 Y N N -13.712 2.977 -16.925 -3.958 0.652  1.484  NAO XTV 21 
XTV CAU C16 C 0 1 Y N N -13.283 3.993 -16.221 -4.723 0.521  0.395  CAU XTV 22 
XTV CAX C17 C 0 1 N N N -12.507 5.107 -16.896 -5.854 1.422  -0.027 CAX XTV 23 
XTV CAL C18 C 0 1 N N N -11.495 5.903 -16.150 -6.338 1.319  -1.475 CAL XTV 24 
XTV CAM C19 C 0 1 N N N -12.847 6.504 -16.440 -5.533 2.539  -1.023 CAM XTV 25 
XTV H1  H1  H 0 1 N N N -21.407 8.099 -10.289 6.039  2.447  0.075  H1  XTV 26 
XTV H2  H2  H 0 1 N N N -19.670 9.586 -11.306 4.292  4.098  0.581  H2  XTV 27 
XTV H3  H3  H 0 1 N N N -17.820 8.501 -12.511 1.949  3.389  0.822  H3  XTV 28 
XTV H4  H4  H 0 1 N N N -17.760 6.092 -13.026 1.334  1.025  0.557  H4  XTV 29 
XTV H5  H5  H 0 1 N N N -15.162 3.089 -11.564 -1.035 -1.458 -1.958 H5  XTV 30 
XTV H6  H6  H 0 1 N N N -16.337 4.223 -9.974  1.841  -1.513 -2.801 H6  XTV 31 
XTV H7  H7  H 0 1 N N N -19.259 3.189 -14.254 1.693  -1.709 2.142  H7  XTV 32 
XTV H8  H8  H 0 1 N N N -17.285 1.995 -15.109 -0.696 -2.296 2.210  H8  XTV 33 
XTV H9  H9  H 0 1 N N N -15.215 0.875 -14.320 -2.780 -2.666 -0.789 H9  XTV 34 
XTV H10 H10 H 0 1 N N N -14.213 1.681 -13.066 -2.636 -3.020 0.950  H10 XTV 35 
XTV H11 H11 H 0 1 N N N -13.429 4.473 -14.092 -4.679 -1.001 -1.167 H11 XTV 36 
XTV H12 H12 H 0 1 N N N -12.331 4.982 -17.975 -6.601 1.630  0.739  H12 XTV 37 
XTV H13 H13 H 0 1 N N N -11.228 5.624 -15.120 -5.837 0.599  -2.123 H13 XTV 38 
XTV H14 H14 H 0 1 N N N -10.603 6.282 -16.670 -7.402 1.459  -1.662 H14 XTV 39 
XTV H15 H15 H 0 1 N N N -12.944 7.317 -17.175 -6.069 3.482  -0.911 H15 XTV 40 
XTV H16 H16 H 0 1 N N N -13.569 6.659 -15.625 -4.504 2.622  -1.372 H16 XTV 41 
# 
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 
XTV NAO CAU SING Y N 1  
XTV NAO NAP DOUB Y N 2  
XTV CAX CAM SING N N 3  
XTV CAX CAU SING N N 4  
XTV CAX CAL SING N N 5  
XTV CAM CAL SING N N 6  
XTV CAU CAK DOUB Y N 7  
XTV NAP NAY SING Y N 8  
XTV NAY CAK SING Y N 9  
XTV NAY CAN SING N N 10 
XTV CAH CAI DOUB Y N 11 
XTV CAH CAS SING Y N 12 
XTV CAN CAS SING N N 13 
XTV CAI CAV SING Y N 14 
XTV CAS CAJ DOUB Y N 15 
XTV CAV OAQ SING N N 16 
XTV CAV CAR DOUB Y N 17 
XTV CAG CAE DOUB Y N 18 
XTV CAG CAW SING Y N 19 
XTV CAJ CAR SING Y N 20 
XTV CAE CAD SING Y N 21 
XTV OAQ CAW SING N N 22 
XTV CAW CAT DOUB Y N 23 
XTV CAR OAB SING N N 24 
XTV CAD CAF DOUB Y N 25 
XTV CAT CAF SING Y N 26 
XTV CAT CAC SING N N 27 
XTV CAC NAA TRIP N N 28 
XTV CAF H1  SING N N 29 
XTV CAD H2  SING N N 30 
XTV CAE H3  SING N N 31 
XTV CAG H4  SING N N 32 
XTV CAJ H5  SING N N 33 
XTV OAB H6  SING N N 34 
XTV CAI H7  SING N N 35 
XTV CAH H8  SING N N 36 
XTV CAN H9  SING N N 37 
XTV CAN H10 SING N N 38 
XTV CAK H11 SING N N 39 
XTV CAX H12 SING N N 40 
XTV CAL H13 SING N N 41 
XTV CAL H14 SING N N 42 
XTV CAM H15 SING N N 43 
XTV CAM H16 SING N N 44 
# 
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 
XTV InChI            InChI                1.03  "InChI=1S/C19H16N4O2/c20-10-15-3-1-2-4-18(15)25-19-8-5-13(9-17(19)24)11-23-12-16(21-22-23)14-6-7-14/h1-5,8-9,12,14,24H,6-7,11H2" 
XTV InChIKey         InChI                1.03  LHTWMYAWMSNPIN-UHFFFAOYSA-N                                                                                                      
XTV SMILES_CANONICAL CACTVS               3.385 "Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N"                                                                                         
XTV SMILES           CACTVS               3.385 "Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N"                                                                                         
XTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4"                                                                                     
XTV SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4"                                                                                     
# 
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 
XTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XTV "Create component" 2017-01-12 EBI  
XTV "Initial release"  2017-02-15 RCSB 
# 
