data_UW3
# 
_chem_comp.id                                    UW3 
_chem_comp.name                                  "5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-22 
_chem_comp.pdbx_modified_date                    2014-10-10 
_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                        405.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UW3 
_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        4WG5 
_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 
UW3 CAM C1  C 0 1 N N N 25.773 -21.441 1.326  -7.401 -0.739 0.251  CAM UW3 1  
UW3 CAN C2  C 0 1 N N N 27.291 -21.608 0.972  -8.606 0.215  0.244  CAN UW3 2  
UW3 CAO C3  C 0 1 N N N 26.902 -20.773 -0.363 -8.047 0.785  -1.070 CAO UW3 3  
UW3 CAL C4  C 0 1 N N N 25.472 -20.474 0.144  -6.662 0.309  -0.596 CAL UW3 4  
UW3 OAK O1  O 0 1 N N N 24.505 -21.017 -0.690 -5.958 1.280  0.182  OAK UW3 5  
UW3 CAC C5  C 0 1 Y N N 23.205 -21.053 -0.321 -4.608 1.154  0.251  CAC UW3 6  
UW3 CAD C6  C 0 1 Y N N 22.644 -20.371 0.681  -3.999 0.054  -0.308 CAD UW3 7  
UW3 CAB C7  C 0 1 Y N N 22.442 -21.881 -1.121 -3.853 2.146  0.886  CAB UW3 8  
UW3 CAA C8  C 0 1 Y N N 21.095 -22.026 -0.906 -2.500 2.044  0.969  CAA UW3 9  
UW3 CAF C9  C 0 1 Y N N 20.487 -21.363 0.139  -1.846 0.930  0.414  CAF UW3 10 
UW3 CAJ C10 C 0 1 Y N N 19.121 -21.553 0.353  -0.449 0.797  0.485  CAJ UW3 11 
UW3 CAE C11 C 0 1 Y N N 21.276 -20.557 0.901  -2.602 -0.079 -0.236 CAE UW3 12 
UW3 NAG N1  N 0 1 Y N N 20.719 -19.949 1.920  -1.987 -1.139 -0.772 NAG UW3 13 
UW3 CAH C12 C 0 1 Y N N 19.351 -20.104 2.171  -0.687 -1.281 -0.717 CAH UW3 14 
UW3 CAI C13 C 0 1 Y N N 18.560 -20.915 1.430  0.129  -0.329 -0.085 CAI UW3 15 
UW3 CAP C14 C 0 1 Y N N 17.283 -21.012 1.771  1.598  -0.518 -0.039 CAP UW3 16 
UW3 NAT N2  N 0 1 Y N N 16.620 -19.921 2.145  2.508  0.425  -0.108 NAT UW3 17 
UW3 CAQ C15 C 0 1 Y N N 16.492 -22.117 1.842  2.309  -1.795 0.100  CAQ UW3 18 
UW3 CAW C16 C 0 1 N N N 16.727 -23.484 1.700  1.709  -3.127 0.219  CAW UW3 19 
UW3 OAY O2  O 0 1 N N N 15.824 -24.271 2.002  1.480  -3.783 -0.780 OAY UW3 20 
UW3 NAX N3  N 0 1 N N N 17.976 -23.979 1.647  1.412  -3.626 1.435  NAX UW3 21 
UW3 CAR C17 C 0 1 Y N N 15.295 -21.656 2.260  3.666  -1.486 0.095  CAR UW3 22 
UW3 NAV N4  N 0 1 N N N 14.130 -22.252 2.501  4.707  -2.386 0.203  NAV UW3 23 
UW3 NAS N5  N 0 1 Y N N 15.352 -20.366 2.411  3.779  -0.149 -0.030 NAS UW3 24 
UW3 CAU C18 C 0 1 N N N 14.223 -19.502 2.833  5.043  0.590  -0.073 CAU UW3 25 
UW3 CAZ C19 C 0 1 N N N 14.352 -18.178 2.138  5.095  1.581  1.091  CAZ UW3 26 
UW3 CBA C20 C 0 1 N N N 13.272 -17.175 2.605  6.415  2.353  1.046  CBA UW3 27 
UW3 CBB C21 C 0 1 N N N 13.415 -17.030 4.119  6.515  3.115  -0.277 CBB UW3 28 
UW3 CBC C22 C 0 1 N N N 13.221 -18.468 4.754  6.463  2.124  -1.441 CBC UW3 29 
UW3 CBD C23 C 0 1 N N N 14.365 -19.294 4.279  5.143  1.352  -1.396 CBD UW3 30 
UW3 H1  H1  H 0 1 N N N 25.609 -20.980 2.311  -6.967 -0.887 1.240  H1  UW3 31 
UW3 H2  H2  H 0 1 N N N 25.210 -22.384 1.264  -7.583 -1.677 -0.275 H2  UW3 32 
UW3 H3  H3  H 0 1 N N N 27.624 -22.642 0.801  -9.564 -0.292 0.127  H3  UW3 33 
UW3 H4  H4  H 0 1 N N N 27.992 -21.105 1.655  -8.603 0.929  1.067  H4  UW3 34 
UW3 H5  H5  H 0 1 N N N 26.923 -21.380 -1.280 -8.407 0.265  -1.958 H5  UW3 35 
UW3 H6  H6  H 0 1 N N N 27.513 -19.870 -0.507 -8.133 1.869  -1.149 H6  UW3 36 
UW3 H7  H7  H 0 1 N N N 25.323 -19.430 0.457  -6.052 -0.120 -1.391 H7  UW3 37 
UW3 H8  H8  H 0 1 N N N 23.225 -19.701 1.298  -4.591 -0.704 -0.798 H8  UW3 38 
UW3 H9  H9  H 0 1 N N N 22.913 -22.422 -1.928 -4.351 3.004  1.313  H9  UW3 39 
UW3 H10 H10 H 0 1 N N N 20.510 -22.660 -1.556 -1.928 2.817  1.461  H10 UW3 40 
UW3 H11 H11 H 0 1 N N N 18.530 -22.176 -0.302 0.156  1.549  0.969  H11 UW3 41 
UW3 H12 H12 H 0 1 N N N 18.909 -19.555 2.989  -0.232 -2.152 -1.163 H12 UW3 42 
UW3 H13 H13 H 0 1 N N N 18.140 -24.945 1.848  1.595  -3.104 2.232  H13 UW3 43 
UW3 H14 H14 H 0 1 N N N 18.741 -23.381 1.407  1.015  -4.508 1.514  H14 UW3 44 
UW3 H15 H15 H 0 1 N N N 13.462 -21.571 2.801  4.522  -3.334 0.292  H15 UW3 45 
UW3 H16 H16 H 0 1 N N N 13.803 -22.694 1.666  5.624  -2.070 0.189  H16 UW3 46 
UW3 H17 H17 H 0 1 N N N 13.258 -19.973 2.593  5.876  -0.109 0.007  H17 UW3 47 
UW3 H18 H18 H 0 1 N N N 14.248 -18.334 1.054  4.262  2.280  1.011  H18 UW3 48 
UW3 H19 H19 H 0 1 N N N 15.345 -17.758 2.355  5.023  1.038  2.034  H19 UW3 49 
UW3 H20 H20 H 0 1 N N N 13.426 -16.201 2.117  6.451  3.059  1.876  H20 UW3 50 
UW3 H21 H21 H 0 1 N N N 12.271 -17.556 2.356  7.247  1.655  1.127  H21 UW3 51 
UW3 H22 H22 H 0 1 N N N 14.414 -16.641 4.367  5.682  3.814  -0.357 H22 UW3 52 
UW3 H23 H23 H 0 1 N N N 12.648 -16.342 4.505  7.455  3.666  -0.309 H23 UW3 53 
UW3 H24 H24 H 0 1 N N N 13.228 -18.403 5.852  6.535  2.667  -2.384 H24 UW3 54 
UW3 H25 H25 H 0 1 N N N 12.270 -18.907 4.419  7.296  1.426  -1.361 H25 UW3 55 
UW3 H26 H26 H 0 1 N N N 14.361 -20.265 4.795  5.107  0.646  -2.226 H26 UW3 56 
UW3 H27 H27 H 0 1 N N N 15.311 -18.772 4.487  4.311  2.051  -1.477 H27 UW3 57 
# 
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 
UW3 CAB CAA DOUB Y N 1  
UW3 CAB CAC SING Y N 2  
UW3 CAA CAF SING Y N 3  
UW3 OAK CAC SING N N 4  
UW3 OAK CAL SING N N 5  
UW3 CAO CAL SING N N 6  
UW3 CAO CAN SING N N 7  
UW3 CAC CAD DOUB Y N 8  
UW3 CAF CAJ DOUB Y N 9  
UW3 CAF CAE SING Y N 10 
UW3 CAL CAM SING N N 11 
UW3 CAJ CAI SING Y N 12 
UW3 CAD CAE SING Y N 13 
UW3 CAE NAG DOUB Y N 14 
UW3 CAN CAM SING N N 15 
UW3 CAI CAP SING N N 16 
UW3 CAI CAH DOUB Y N 17 
UW3 NAX CAW SING N N 18 
UW3 CAW CAQ SING N N 19 
UW3 CAW OAY DOUB N N 20 
UW3 CAP CAQ SING Y N 21 
UW3 CAP NAT DOUB Y N 22 
UW3 CAQ CAR DOUB Y N 23 
UW3 NAG CAH SING Y N 24 
UW3 CAZ CBA SING N N 25 
UW3 CAZ CAU SING N N 26 
UW3 NAT NAS SING Y N 27 
UW3 CAR NAS SING Y N 28 
UW3 CAR NAV SING N N 29 
UW3 NAS CAU SING N N 30 
UW3 CBA CBB SING N N 31 
UW3 CAU CBD SING N N 32 
UW3 CBB CBC SING N N 33 
UW3 CBD CBC SING N N 34 
UW3 CAM H1  SING N N 35 
UW3 CAM H2  SING N N 36 
UW3 CAN H3  SING N N 37 
UW3 CAN H4  SING N N 38 
UW3 CAO H5  SING N N 39 
UW3 CAO H6  SING N N 40 
UW3 CAL H7  SING N N 41 
UW3 CAD H8  SING N N 42 
UW3 CAB H9  SING N N 43 
UW3 CAA H10 SING N N 44 
UW3 CAJ H11 SING N N 45 
UW3 CAH H12 SING N N 46 
UW3 NAX H13 SING N N 47 
UW3 NAX H14 SING N N 48 
UW3 NAV H15 SING N N 49 
UW3 NAV H16 SING N N 50 
UW3 CAU H17 SING N N 51 
UW3 CAZ H18 SING N N 52 
UW3 CAZ H19 SING N N 53 
UW3 CBA H20 SING N N 54 
UW3 CBA H21 SING N N 55 
UW3 CBB H22 SING N N 56 
UW3 CBB H23 SING N N 57 
UW3 CBC H24 SING N N 58 
UW3 CBC H25 SING N N 59 
UW3 CBD H26 SING N N 60 
UW3 CBD H27 SING N N 61 
# 
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 
UW3 SMILES           ACDLabs              12.01 "O=C(c1c(N)n(nc1c3cc4ccc(OC2CCC2)cc4nc3)C5CCCCC5)N"                                                                                                     
UW3 InChI            InChI                1.03  "InChI=1S/C23H27N5O2/c24-22-20(23(25)29)21(27-28(22)16-5-2-1-3-6-16)15-11-14-9-10-18(12-19(14)26-13-15)30-17-7-4-8-17/h9-13,16-17H,1-8,24H2,(H2,25,29)" 
UW3 InChIKey         InChI                1.03  AJQKERUGIYLYDN-UHFFFAOYSA-N                                                                                                                             
UW3 SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1c(N)n(nc1c2cnc3cc(OC4CCC4)ccc3c2)C5CCCCC5"                                                                                                     
UW3 SMILES           CACTVS               3.385 "NC(=O)c1c(N)n(nc1c2cnc3cc(OC4CCC4)ccc3c2)C5CCCCC5"                                                                                                     
UW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc2c1cc(cn2)c3c(c(n(n3)C4CCCCC4)N)C(=O)N)OC5CCC5"                                                                                                 
UW3 SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(cc2c1cc(cn2)c3c(c(n(n3)C4CCCCC4)N)C(=O)N)OC5CCC5"                                                                                                 
# 
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 
UW3 "SYSTEMATIC NAME" ACDLabs              12.01 "5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide" 
UW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-azanyl-3-(7-cyclobutyloxyquinolin-3-yl)-1-cyclohexyl-pyrazole-4-carboxamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UW3 "Create component" 2014-09-22 RCSB 
UW3 "Initial release"  2014-10-15 RCSB 
# 
