data_CCK
# 
_chem_comp.id                                    CCK 
_chem_comp.name                                  "[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-11 
_chem_comp.pdbx_modified_date                    2009-02-27 
_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                        376.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CCK 
_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        3E3B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
CCK N1   N1   N 0 1 Y N N -24.595 26.243 -17.469 1.148  -3.684 1.048  N1   CCK 1  
CCK C2   C2   C 0 1 Y N N -24.952 26.067 -18.736 -0.112 -3.586 0.666  C2   CCK 2  
CCK C3   C3   C 0 1 Y N N -25.832 25.029 -19.046 -0.601 -2.378 0.180  C3   CCK 3  
CCK N4   N4   N 0 1 Y N N -26.306 24.239 -18.077 0.200  -1.323 0.102  N4   CCK 4  
CCK C5   C5   C 0 1 Y N N -25.933 24.447 -16.837 1.465  -1.425 0.488  C5   CCK 5  
CCK C6   C6   C 0 1 Y N N -25.045 25.472 -16.493 1.948  -2.635 0.972  C6   CCK 6  
CCK N13  N13  N 0 1 Y N N -26.230 24.788 -20.301 -1.933 -2.275 -0.225 N13  CCK 7  
CCK N15  N15  N 0 1 Y N N -26.409 23.653 -15.948 2.312  -0.316 0.407  N15  CCK 8  
CCK C17  C17  C 0 1 Y N N -26.893 23.661 -20.701 -2.670 -1.116 -0.256 C17  CCK 9  
CCK C18  C18  C 0 1 Y N N -27.368 23.863 -22.018 -3.951 -1.464 -0.725 C18  CCK 10 
CCK C19  C19  C 0 1 Y N N -26.881 25.181 -22.289 -3.922 -2.904 -0.968 C19  CCK 11 
CCK N20  N20  N 0 1 Y N N -26.136 25.614 -21.234 -2.730 -3.335 -0.670 N20  CCK 12 
CCK C26  C26  C 0 1 Y N N -27.180 22.452 -16.095 3.651  -0.314 0.679  C26  CCK 13 
CCK C27  C27  C 0 1 Y N N -27.373 21.756 -14.895 4.118  0.936  0.488  C27  CCK 14 
CCK C28  C28  C 0 1 Y N N -26.594 22.416 -13.915 3.030  1.737  0.083  C28  CCK 15 
CCK C29  C29  C 0 1 Y N N -26.155 23.590 -14.526 1.940  0.946  0.037  C29  CCK 16 
CCK C35  C35  C 0 1 Y N N -28.120 22.921 -22.750 -4.934 -0.477 -0.864 C35  CCK 17 
CCK C36  C36  C 0 1 Y N N -28.373 21.704 -22.069 -4.647 0.817  -0.545 C36  CCK 18 
CCK C37  C37  C 0 1 Y N N -27.898 21.454 -20.744 -3.379 1.169  -0.081 C37  CCK 19 
CCK C38  C38  C 0 1 Y N N -27.155 22.436 -20.046 -2.393 0.209  0.065  C38  CCK 20 
CCK N44  N44  N 0 1 N N N -28.184 20.222 -20.188 -3.102 2.499  0.240  N44  CCK 21 
CCK C46  C46  C 0 1 N N N -28.628 19.908 -18.820 -4.142 3.520  0.088  C46  CCK 22 
CCK C48  C48  C 0 1 N N N -29.395 18.608 -18.834 -5.014 3.552  1.345  C48  CCK 23 
CCK C51  C51  C 0 1 N N N -29.662 20.883 -18.342 -3.487 4.889  -0.113 C51  CCK 24 
CCK C57  C57  C 0 1 N N N -28.270 20.561 -14.689 5.541  1.394  0.673  C57  CCK 25 
CCK C59  C59  C 0 1 N N N -27.843 19.590 -13.594 6.293  1.235  -0.623 C59  CCK 26 
CCK O61  O61  O 0 1 N N N -28.662 18.721 -13.291 5.730  0.795  -1.598 O61  CCK 27 
CCK O63  O63  O 0 1 N N N -26.733 19.677 -13.054 7.588  1.582  -0.695 O63  CCK 28 
CCK H2   H2   H 0 1 N N N -24.569 26.714 -19.511 -0.763 -4.445 0.729  H2   CCK 29 
CCK H6   H6   H 0 1 N N N -24.739 25.628 -15.469 2.978  -2.718 1.285  H6   CCK 30 
CCK H19  H19  H 0 1 N N N -27.074 25.745 -23.190 -4.742 -3.503 -1.334 H19  CCK 31 
CCK H26  H26  H 0 1 N N N -27.575 22.116 -17.042 4.234  -1.167 0.994  H26  CCK 32 
CCK H28  H28  H 0 1 N N N -26.384 22.082 -12.910 3.066  2.791  -0.151 H28  CCK 33 
CCK H29  H29  H 0 1 N N N -25.666 24.385 -13.983 0.944  1.256  -0.243 H29  CCK 34 
CCK H35  H35  H 0 1 N N N -28.476 23.112 -23.752 -5.918 -0.740 -1.224 H35  CCK 35 
CCK H36  H36  H 0 1 N N N -28.946 20.937 -22.570 -5.407 1.576  -0.654 H36  CCK 36 
CCK H38  H38  H 0 1 N N N -26.799 22.255 -19.043 -1.414 0.487  0.425  H38  CCK 37 
CCK HN44 HN44 H 0 0 N N N -28.928 19.875 -20.760 -2.222 2.748  0.563  HN44 CCK 38 
CCK H46  H46  H 0 1 N N N -27.723 19.906 -18.194 -4.761 3.283  -0.777 H46  CCK 39 
CCK H48  H48  H 0 1 N N N -29.582 18.303 -19.874 -4.395 3.789  2.211  H48  CCK 40 
CCK H48A H48A H 0 0 N N N -28.808 17.830 -18.324 -5.787 4.312  1.232  H48A CCK 41 
CCK H48B H48B H 0 0 N N N -30.355 18.743 -18.314 -5.480 2.577  1.488  H48B CCK 42 
CCK H51  H51  H 0 1 N N N -29.480 21.122 -17.284 -2.867 4.866  -1.009 H51  CCK 43 
CCK H51A H51A H 0 0 N N N -29.602 21.804 -18.941 -4.261 5.648  -0.226 H51A CCK 44 
CCK H51B H51B H 0 0 N N N -30.662 20.439 -18.451 -2.869 5.126  0.752  H51B CCK 45 
CCK H57  H57  H 0 1 N N N -29.267 20.941 -14.421 5.550  2.442  0.972  H57  CCK 46 
CCK H57A H57A H 0 0 N N N -28.234 19.991 -15.629 6.019  0.792  1.446  H57A CCK 47 
CCK HO63 HO63 H 0 0 N N N -26.642 18.990 -12.404 8.028  1.462  -1.548 HO63 CCK 48 
# 
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 
CCK N1  C2   DOUB Y N 1  
CCK N1  C6   SING Y N 2  
CCK C2  C3   SING Y N 3  
CCK C3  N4   DOUB N N 4  
CCK C3  N13  SING Y N 5  
CCK N4  C5   SING N N 6  
CCK C5  C6   DOUB Y N 7  
CCK C5  N15  SING Y N 8  
CCK N13 C17  SING N N 9  
CCK N13 N20  SING N N 10 
CCK N15 C26  SING Y N 11 
CCK N15 C29  SING Y N 12 
CCK C17 C18  DOUB Y N 13 
CCK C17 C38  SING Y N 14 
CCK C18 C19  SING Y N 15 
CCK C18 C35  SING Y N 16 
CCK C19 N20  DOUB Y N 17 
CCK C26 C27  DOUB Y N 18 
CCK C27 C28  SING Y N 19 
CCK C27 C57  SING N N 20 
CCK C28 C29  DOUB Y N 21 
CCK C35 C36  DOUB N N 22 
CCK C36 C37  SING Y N 23 
CCK C37 C38  DOUB N N 24 
CCK C37 N44  SING Y N 25 
CCK N44 C46  SING N N 26 
CCK C46 C48  SING N N 27 
CCK C46 C51  SING Y N 28 
CCK C57 C59  SING N N 29 
CCK C59 O61  DOUB Y N 30 
CCK C59 O63  SING N N 31 
CCK C2  H2   SING Y N 32 
CCK C6  H6   SING N N 33 
CCK C19 H19  SING N N 34 
CCK C26 H26  SING N N 35 
CCK C28 H28  SING N N 36 
CCK C29 H29  SING N N 37 
CCK C35 H35  SING N N 38 
CCK C36 H36  SING N N 39 
CCK C38 H38  SING N N 40 
CCK N44 HN44 SING N N 41 
CCK C46 H46  SING N N 42 
CCK C48 H48  SING N N 43 
CCK C48 H48A SING N N 44 
CCK C48 H48B SING N N 45 
CCK C51 H51  SING N N 46 
CCK C51 H51A SING N N 47 
CCK C51 H51B SING N N 48 
CCK C57 H57  SING N N 49 
CCK C57 H57A SING N N 50 
CCK O63 HO63 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 
CCK SMILES           ACDLabs              10.04 O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C                                                                                                     
CCK InChI            InChI                1.02b InChI=1/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)/f/h27H 
CCK InChIKey         InChI                1.02b BBYRUZKRFAIQSR-LELJVTLKCG                                                                                                                           
CCK SMILES_CANONICAL CACTVS               3.341 CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1                                                                                                     
CCK SMILES           CACTVS               3.341 CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1                                                                                                     
CCK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O                                                                                                     
CCK SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O                                                                                                     
# 
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 
CCK "SYSTEMATIC NAME" ACDLabs              10.04 "[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid" 
CCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[1-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]ethanoic acid"         
# 
