data_UW1
# 
_chem_comp.id                                    UW1 
_chem_comp.name                                  "5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-30 
_chem_comp.pdbx_modified_date                    2014-03-14 
_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                        353.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UW1 
_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        4ONA 
_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 
UW1 CAA CAA C 0 1 N N N 9.813  -19.575 -32.854 8.540  0.558  -0.114 CAA UW1 1  
UW1 CAM CAM C 0 1 N N N 8.361  -19.411 -32.369 7.079  0.958  -0.327 CAM UW1 2  
UW1 OAP OAP O 0 1 N N N 7.443  -19.525 -33.486 6.225  -0.067 0.186  OAP UW1 3  
UW1 CAR CAR C 0 1 Y N N 6.139  -19.643 -33.131 4.886  0.134  0.074  CAR UW1 4  
UW1 CAK CAK C 0 1 Y N N 5.597  -19.034 -32.004 4.015  -0.819 0.551  CAK UW1 5  
UW1 CAH CAH C 0 1 Y N N 5.327  -20.383 -33.949 4.410  1.308  -0.518 CAH UW1 6  
UW1 CAI CAI C 0 1 Y N N 3.989  -20.522 -33.658 3.075  1.534  -0.642 CAI UW1 7  
UW1 CAW CAW C 0 1 Y N N 3.441  -19.930 -32.538 2.158  0.578  -0.170 CAW UW1 8  
UW1 CAL CAL C 0 1 Y N N 2.087  -20.111 -32.237 0.772  0.785  -0.284 CAL UW1 9  
UW1 CAX CAX C 0 1 Y N N 4.256  -19.182 -31.728 2.630  -0.613 0.437  CAX UW1 10 
UW1 NAN NAN N 0 1 Y N N 3.755  -18.608 -30.651 1.763  -1.524 0.893  NAN UW1 11 
UW1 CAJ CAJ C 0 1 Y N N 2.413  -18.777 -30.317 0.469  -1.351 0.796  CAJ UW1 12 
UW1 CAS CAS C 0 1 Y N N 1.569  -19.539 -31.091 -0.075 -0.200 0.204  CAS UW1 13 
UW1 CAU CAU C 0 1 Y N N 0.288  -19.626 -30.726 -1.545 -0.033 0.110  CAU UW1 14 
UW1 NAO NAO N 0 1 Y N N -0.381 -18.535 -30.348 -2.210 1.094  0.213  NAO UW1 15 
UW1 NAY NAY N 0 1 Y N N -1.511 -18.800 -30.040 -3.577 0.841  0.069  NAY UW1 16 
UW1 CAZ CAZ C 0 1 N N N -2.463 -17.685 -29.591 -4.632 1.856  0.125  CAZ UW1 17 
UW1 CAC CAC C 0 1 N N N -2.989 -18.000 -28.168 -5.595 1.528  1.267  CAC UW1 18 
UW1 CAD CAD C 0 1 N N N -1.736 -16.336 -29.540 -4.005 3.231  0.365  CAD UW1 19 
UW1 CAB CAB C 0 1 N N N -3.637 -17.537 -30.578 -5.398 1.869  -1.200 CAB UW1 20 
UW1 CAT CAT C 0 1 Y N N -1.690 -20.130 -30.166 -3.777 -0.476 -0.129 CAT UW1 21 
UW1 NAF NAF N 0 1 N N N -2.861 -20.726 -29.911 -4.996 -1.097 -0.312 NAF UW1 22 
UW1 CAV CAV C 0 1 Y N N -0.533 -20.689 -30.596 -2.530 -1.097 -0.122 CAV UW1 23 
UW1 CAQ CAQ C 0 1 N N N -0.368 -22.040 -30.812 -2.257 -2.525 -0.306 CAQ UW1 24 
UW1 OAG OAG O 0 1 N N N -1.329 -22.781 -30.910 -2.227 -3.268 0.657  OAG UW1 25 
UW1 NAE NAE N 0 1 N N N 0.837  -22.573 -30.781 -2.039 -3.016 -1.542 NAE UW1 26 
UW1 H1  H1  H 0 1 N N N 10.498 -19.487 -31.998 9.192  1.339  -0.506 H1  UW1 27 
UW1 H2  H2  H 0 1 N N N 9.934  -20.564 -33.320 8.729  0.427  0.951  H2  UW1 28 
UW1 H3  H3  H 0 1 N N N 10.044 -18.792 -33.591 8.741  -0.378 -0.636 H3  UW1 29 
UW1 H4  H4  H 0 1 N N N 8.244  -18.422 -31.902 6.879  1.893  0.194  H4  UW1 30 
UW1 H5  H5  H 0 1 N N N 8.134  -20.194 -31.631 6.890  1.088  -1.393 H5  UW1 31 
UW1 H6  H6  H 0 1 N N N 6.225  -18.448 -31.349 4.393  -1.720 1.010  H6  UW1 32 
UW1 H7  H7  H 0 1 N N N 5.739  -20.860 -34.826 5.112  2.045  -0.882 H7  UW1 33 
UW1 H8  H8  H 0 1 N N N 3.359  -21.103 -34.315 2.720  2.445  -1.100 H8  UW1 34 
UW1 H9  H9  H 0 1 N N N 1.454  -20.691 -32.893 0.379  1.683  -0.736 H9  UW1 35 
UW1 H10 H10 H 0 1 N N N 2.026  -18.298 -29.429 -0.195 -2.112 1.178  H10 UW1 36 
UW1 H11 H11 H 0 1 N N N -2.139 -18.102 -27.477 -5.050 1.519  2.211  H11 UW1 37 
UW1 H12 H12 H 0 1 N N N -3.641 -17.182 -27.829 -6.380 2.283  1.309  H12 UW1 38 
UW1 H13 H13 H 0 1 N N N -3.560 -18.940 -28.188 -6.042 0.548  1.096  H13 UW1 39 
UW1 H14 H14 H 0 1 N N N -0.888 -16.402 -28.843 -3.319 3.465  -0.449 H14 UW1 40 
UW1 H15 H15 H 0 1 N N N -1.366 -16.081 -30.544 -4.791 3.986  0.407  H15 UW1 41 
UW1 H16 H16 H 0 1 N N N -2.433 -15.557 -29.197 -3.460 3.222  1.309  H16 UW1 42 
UW1 H17 H17 H 0 1 N N N -4.305 -16.733 -30.236 -5.844 0.889  -1.371 H17 UW1 43 
UW1 H18 H18 H 0 1 N N N -3.247 -17.290 -31.577 -6.183 2.624  -1.158 H18 UW1 44 
UW1 H19 H19 H 0 1 N N N -4.197 -18.483 -30.626 -4.712 2.103  -2.014 H19 UW1 45 
UW1 H20 H20 H 0 1 N N N -3.525 -20.042 -29.608 -5.812 -0.574 -0.305 H20 UW1 46 
UW1 H21 H21 H 0 1 N N N -3.196 -21.171 -30.742 -5.035 -2.057 -0.448 H21 UW1 47 
UW1 H22 H22 H 0 1 N N N 0.946  -23.565 -30.838 -2.062 -2.424 -2.310 H22 UW1 48 
UW1 H23 H23 H 0 1 N N N 1.642  -21.985 -30.701 -1.857 -3.961 -1.664 H23 UW1 49 
# 
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 
UW1 CAH CAI DOUB Y N 1  
UW1 CAH CAR SING Y N 2  
UW1 CAI CAW SING Y N 3  
UW1 OAP CAR SING N N 4  
UW1 OAP CAM SING N N 5  
UW1 CAR CAK DOUB Y N 6  
UW1 CAA CAM SING N N 7  
UW1 CAW CAL SING Y N 8  
UW1 CAW CAX DOUB Y N 9  
UW1 CAL CAS DOUB Y N 10 
UW1 CAK CAX SING Y N 11 
UW1 CAX NAN SING Y N 12 
UW1 CAS CAU SING N N 13 
UW1 CAS CAJ SING Y N 14 
UW1 OAG CAQ DOUB N N 15 
UW1 CAQ NAE SING N N 16 
UW1 CAQ CAV SING N N 17 
UW1 CAU CAV SING Y N 18 
UW1 CAU NAO DOUB Y N 19 
UW1 NAN CAJ DOUB Y N 20 
UW1 CAV CAT DOUB Y N 21 
UW1 CAB CAZ SING N N 22 
UW1 NAO NAY SING Y N 23 
UW1 CAT NAY SING Y N 24 
UW1 CAT NAF SING N N 25 
UW1 NAY CAZ SING N N 26 
UW1 CAZ CAD SING N N 27 
UW1 CAZ CAC SING N N 28 
UW1 CAA H1  SING N N 29 
UW1 CAA H2  SING N N 30 
UW1 CAA H3  SING N N 31 
UW1 CAM H4  SING N N 32 
UW1 CAM H5  SING N N 33 
UW1 CAK H6  SING N N 34 
UW1 CAH H7  SING N N 35 
UW1 CAI H8  SING N N 36 
UW1 CAL H9  SING N N 37 
UW1 CAJ H10 SING N N 38 
UW1 CAC H11 SING N N 39 
UW1 CAC H12 SING N N 40 
UW1 CAC H13 SING N N 41 
UW1 CAD H14 SING N N 42 
UW1 CAD H15 SING N N 43 
UW1 CAD H16 SING N N 44 
UW1 CAB H17 SING N N 45 
UW1 CAB H18 SING N N 46 
UW1 CAB H19 SING N N 47 
UW1 NAF H20 SING N N 48 
UW1 NAF H21 SING N N 49 
UW1 NAE H22 SING N N 50 
UW1 NAE H23 SING N N 51 
# 
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 
UW1 SMILES           ACDLabs              12.01 "O=C(c3c(N)n(nc3c1cnc2c(c1)ccc(OCC)c2)C(C)(C)C)N"                                                                                   
UW1 InChI            InChI                1.03  "InChI=1S/C19H23N5O2/c1-5-26-13-7-6-11-8-12(10-22-14(11)9-13)16-15(18(21)25)17(20)24(23-16)19(2,3)4/h6-10H,5,20H2,1-4H3,(H2,21,25)" 
UW1 InChIKey         InChI                1.03  XZLFLNWUBLMFQW-UHFFFAOYSA-N                                                                                                         
UW1 SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C"                                                                                     
UW1 SMILES           CACTVS               3.385 "CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C"                                                                                     
UW1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N"                                                                                   
UW1 SMILES           "OpenEye OEToolkits" 1.7.6 "CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N"                                                                                   
# 
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 
UW1 "SYSTEMATIC NAME" ACDLabs              12.01 "5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide" 
UW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-azanyl-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)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 
UW1 "Create component" 2014-01-30 RCSB 
UW1 "Initial release"  2014-03-19 RCSB 
# 
