data_6CJ
# 
_chem_comp.id                                    6CJ 
_chem_comp.name                                  "N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H30 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-11 
_chem_comp.pdbx_modified_date                    2016-09-30 
_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                        582.666 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6CJ 
_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        5IQ6 
_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 
6CJ O3  O1  O 0 1 N N N -32.539 -62.182 -12.781 -5.899  -0.314 0.388  O3  6CJ 1  
6CJ C4  C1  C 0 1 N N N -31.720 -67.910 -11.065 -0.048  0.713  -0.415 C4  6CJ 2  
6CJ C5  C2  C 0 1 Y N N -33.179 -66.222 -12.167 -2.383  1.785  0.000  C5  6CJ 3  
6CJ O4  O2  O 0 1 N N N -29.452 -65.281 -10.334 -1.743  -2.286 -0.336 O4  6CJ 4  
6CJ C6  C3  C 0 1 Y N N -34.086 -65.454 -12.891 -3.569  2.468  0.220  C6  6CJ 5  
6CJ N1  N1  N 0 1 N N N -31.222 -66.610 -10.965 -1.081  -0.158 -0.311 N1  6CJ 6  
6CJ C7  C4  C 0 1 Y N N -33.852 -64.103 -13.064 -4.751  1.767  0.351  C7  6CJ 7  
6CJ C8  C5  C 0 1 Y N N -32.726 -63.520 -12.503 -4.737  0.381  0.260  C8  6CJ 8  
6CJ C9  C6  C 0 1 N N N -31.180 -61.628 -12.720 -7.067  0.434  0.733  C9  6CJ 9  
6CJ O5  O3  O 0 1 N N N -29.776 -65.711 -14.635 5.895   -0.329 4.743  O5  6CJ 10 
6CJ C10 C7  C 0 1 N N N -31.030 -60.780 -13.963 -7.692  1.017  -0.536 C10 6CJ 11 
6CJ C11 C8  C 0 1 N N N -32.035 -59.632 -13.969 -8.943  1.817  -0.167 C11 6CJ 12 
6CJ C12 C9  C 0 1 N N N -31.935 -58.799 -12.703 -9.952  0.897  0.523  C12 6CJ 13 
6CJ C13 C10 C 0 1 N N N -32.071 -59.666 -11.466 -9.326  0.314  1.792  C13 6CJ 14 
6CJ C14 C11 C 0 1 N N N -31.050 -60.798 -11.465 -8.076  -0.486 1.423  C14 6CJ 15 
6CJ C15 C12 C 0 1 Y N N -31.833 -64.269 -11.747 -3.556  -0.299 0.050  C15 6CJ 16 
6CJ C17 C13 C 0 1 N N N -29.975 -66.387 -10.316 -0.822  -1.492 -0.428 C17 6CJ 17 
6CJ C16 C14 C 0 1 Y N N -32.042 -65.637 -11.593 -2.344  0.398  -0.087 C16 6CJ 18 
6CJ S   S1  S 0 1 N N N -33.244 -67.944 -11.899 -0.718  2.339  -0.211 S   6CJ 19 
6CJ C18 C15 C 0 1 N N N -29.360 -67.540 -9.665  0.479   -1.975 -0.652 C18 6CJ 20 
6CJ C20 C16 C 0 1 Y N N -28.183 -67.350 -8.781  0.718   -3.432 -0.773 C20 6CJ 21 
6CJ C25 C17 C 0 1 Y N N -28.315 -67.441 -7.396  1.490   -4.097 0.179  C25 6CJ 22 
6CJ C24 C18 C 0 1 Y N N -27.221 -67.240 -6.572  1.709   -5.454 0.060  C24 6CJ 23 
6CJ C23 C19 C 0 1 Y N N -25.985 -66.949 -7.114  1.164   -6.155 -1.001 C23 6CJ 24 
6CJ C22 C20 C 0 1 Y N N -25.841 -66.860 -8.484  0.398   -5.501 -1.949 C22 6CJ 25 
6CJ C21 C21 C 0 1 Y N N -26.930 -67.060 -9.316  0.166   -4.145 -1.837 C21 6CJ 26 
6CJ C19 C22 C 0 1 N N N -29.881 -68.772 -9.855  1.539   -1.088 -0.759 C19 6CJ 27 
6CJ C3  C23 C 0 1 N N N -31.081 -69.007 -10.578 1.267   0.286  -0.638 C3  6CJ 28 
6CJ C2  C24 C 0 1 N N N -31.554 -70.406 -10.788 2.355   1.267  -0.744 C2  6CJ 29 
6CJ O2  O4  O 0 1 N N N -32.695 -70.746 -10.479 2.115   2.455  -0.639 O2  6CJ 30 
6CJ N   N2  N 0 1 N N N -30.644 -71.248 -11.312 3.619   0.851  -0.959 N   6CJ 31 
6CJ C1  C25 C 0 1 N N S -30.765 -71.874 -12.624 4.704   1.829  -1.065 C1  6CJ 32 
6CJ C   C26 C 0 1 N N N -29.409 -72.305 -13.176 4.785   2.339  -2.481 C   6CJ 33 
6CJ O1  O5  O 0 1 N N N -28.365 -72.121 -12.581 5.712   3.250  -2.815 O1  6CJ 34 
6CJ O   O6  O 0 1 N N N -29.493 -72.900 -14.332 4.015   1.927  -3.316 O   6CJ 35 
6CJ C26 C27 C 0 1 N N N -31.544 -71.009 -13.641 6.029   1.165  -0.686 C26 6CJ 36 
6CJ C27 C28 C 0 1 Y N N -31.033 -69.616 -13.937 5.993   0.765  0.766  C27 6CJ 37 
6CJ C32 C29 C 0 1 Y N N -31.825 -68.724 -14.647 6.420   1.652  1.737  C32 6CJ 38 
6CJ C31 C30 C 0 1 Y N N -31.411 -67.425 -14.882 6.388   1.288  3.069  C31 6CJ 39 
6CJ C30 C31 C 0 1 Y N N -30.179 -66.996 -14.414 5.927   0.031  3.433  C30 6CJ 40 
6CJ C29 C32 C 0 1 Y N N -29.366 -67.879 -13.718 5.499   -0.857 2.457  C29 6CJ 41 
6CJ C28 C33 C 0 1 Y N N -29.794 -69.175 -13.485 5.528   -0.486 1.127  C28 6CJ 42 
6CJ H1  H1  H 0 1 N N N -34.968 -65.911 -13.315 -3.569  3.546  0.290  H1  6CJ 43 
6CJ H2  H2  H 0 1 N N N -34.545 -63.503 -13.635 -5.679  2.292  0.523  H2  6CJ 44 
6CJ H3  H3  H 0 1 N N N -30.431 -62.434 -12.720 -6.793  1.244  1.408  H3  6CJ 45 
6CJ H4  H4  H 0 1 N N N -28.916 -65.578 -14.254 5.065   -0.113 5.190  H4  6CJ 46 
6CJ H5  H5  H 0 1 N N N -31.198 -61.409 -14.850 -6.973  1.672  -1.028 H5  6CJ 47 
6CJ H6  H6  H 0 1 N N N -30.011 -60.366 -13.995 -7.966  0.206  -1.212 H6  6CJ 48 
6CJ H7  H7  H 0 1 N N N -31.836 -58.987 -14.838 -8.669  2.628  0.509  H7  6CJ 49 
6CJ H8  H8  H 0 1 N N N -33.051 -60.047 -14.045 -9.388  2.233  -1.071 H8  6CJ 50 
6CJ H9  H9  H 0 1 N N N -30.958 -58.294 -12.682 -10.843 1.468  0.786  H9  6CJ 51 
6CJ H10 H10 H 0 1 N N N -32.737 -58.046 -12.704 -10.226 0.087  -0.153 H10 6CJ 52 
6CJ H11 H11 H 0 1 N N N -31.915 -59.043 -10.573 -9.053  1.125  2.467  H11 6CJ 53 
6CJ H12 H12 H 0 1 N N N -33.083 -60.097 -11.440 -10.045 -0.341 2.283  H12 6CJ 54 
6CJ H13 H13 H 0 1 N N N -31.221 -61.439 -10.588 -8.350  -1.297 0.747  H13 6CJ 55 
6CJ H14 H14 H 0 1 N N N -30.037 -60.372 -11.416 -7.630  -0.901 2.326  H14 6CJ 56 
6CJ H15 H15 H 0 1 N N N -30.982 -63.793 -11.282 -3.562  -1.378 -0.012 H15 6CJ 57 
6CJ H16 H16 H 0 1 N N N -29.278 -67.670 -6.963  1.916   -3.550 1.007  H16 6CJ 58 
6CJ H17 H17 H 0 1 N N N -27.335 -67.311 -5.500  2.306   -5.970 0.797  H17 6CJ 59 
6CJ H18 H18 H 0 1 N N N -25.134 -66.792 -6.468  1.338   -7.217 -1.090 H18 6CJ 60 
6CJ H19 H19 H 0 1 N N N -24.874 -66.633 -8.909  -0.024  -6.054 -2.775 H19 6CJ 61 
6CJ H20 H20 H 0 1 N N N -26.807 -66.991 -10.387 -0.437  -3.637 -2.575 H20 6CJ 62 
6CJ H21 H21 H 0 1 N N N -29.359 -69.620 -9.437  2.545   -1.442 -0.932 H21 6CJ 63 
6CJ H23 H23 H 0 1 N N N -29.833 -71.458 -10.767 3.810   -0.096 -1.044 H23 6CJ 64 
6CJ H24 H24 H 0 1 N N N -31.353 -72.794 -12.491 4.510   2.662  -0.390 H24 6CJ 65 
6CJ H25 H25 H 0 1 N N N -27.644 -72.475 -13.089 5.725   3.547  -3.735 H25 6CJ 66 
6CJ H26 H26 H 0 1 N N N -32.571 -70.905 -13.261 6.181   0.279  -1.303 H26 6CJ 67 
6CJ H27 H27 H 0 1 N N N -31.559 -71.560 -14.593 6.847   1.866  -0.850 H27 6CJ 68 
6CJ H28 H28 H 0 1 N N N -32.783 -69.050 -15.023 6.779   2.630  1.454  H28 6CJ 69 
6CJ H29 H29 H 0 1 N N N -32.047 -66.746 -15.430 6.722   1.981  3.827  H29 6CJ 70 
6CJ H30 H30 H 0 1 N N N -28.400 -67.556 -13.358 5.139   -1.836 2.737  H30 6CJ 71 
6CJ H31 H31 H 0 1 N N N -29.154 -69.855 -12.943 5.191   -1.176 0.367  H31 6CJ 72 
# 
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 
6CJ C31 C32 DOUB Y N 1  
6CJ C31 C30 SING Y N 2  
6CJ C32 C27 SING Y N 3  
6CJ O5  C30 SING N N 4  
6CJ C30 C29 DOUB Y N 5  
6CJ O   C   DOUB N N 6  
6CJ C11 C10 SING N N 7  
6CJ C11 C12 SING N N 8  
6CJ C10 C9  SING N N 9  
6CJ C27 C26 SING N N 10 
6CJ C27 C28 DOUB Y N 11 
6CJ C29 C28 SING Y N 12 
6CJ C26 C1  SING N N 13 
6CJ C   C1  SING N N 14 
6CJ C   O1  SING N N 15 
6CJ C7  C6  DOUB Y N 16 
6CJ C7  C8  SING Y N 17 
6CJ C6  C5  SING Y N 18 
6CJ O3  C9  SING N N 19 
6CJ O3  C8  SING N N 20 
6CJ C9  C14 SING N N 21 
6CJ C12 C13 SING N N 22 
6CJ C1  N   SING N N 23 
6CJ C8  C15 DOUB Y N 24 
6CJ C5  S   SING N N 25 
6CJ C5  C16 DOUB Y N 26 
6CJ S   C4  SING N N 27 
6CJ C15 C16 SING Y N 28 
6CJ C16 N1  SING N N 29 
6CJ C13 C14 SING N N 30 
6CJ N   C2  SING N N 31 
6CJ C4  N1  SING N N 32 
6CJ C4  C3  DOUB N N 33 
6CJ N1  C17 SING N N 34 
6CJ C2  C3  SING N N 35 
6CJ C2  O2  DOUB N N 36 
6CJ C3  C19 SING N N 37 
6CJ O4  C17 DOUB N N 38 
6CJ C17 C18 SING N N 39 
6CJ C19 C18 DOUB N N 40 
6CJ C18 C20 SING N N 41 
6CJ C21 C20 DOUB Y N 42 
6CJ C21 C22 SING Y N 43 
6CJ C20 C25 SING Y N 44 
6CJ C22 C23 DOUB Y N 45 
6CJ C25 C24 DOUB Y N 46 
6CJ C23 C24 SING Y N 47 
6CJ C6  H1  SING N N 48 
6CJ C7  H2  SING N N 49 
6CJ C9  H3  SING N N 50 
6CJ O5  H4  SING N N 51 
6CJ C10 H5  SING N N 52 
6CJ C10 H6  SING N N 53 
6CJ C11 H7  SING N N 54 
6CJ C11 H8  SING N N 55 
6CJ C12 H9  SING N N 56 
6CJ C12 H10 SING N N 57 
6CJ C13 H11 SING N N 58 
6CJ C13 H12 SING N N 59 
6CJ C14 H13 SING N N 60 
6CJ C14 H14 SING N N 61 
6CJ C15 H15 SING N N 62 
6CJ C25 H16 SING N N 63 
6CJ C24 H17 SING N N 64 
6CJ C23 H18 SING N N 65 
6CJ C22 H19 SING N N 66 
6CJ C21 H20 SING N N 67 
6CJ C19 H21 SING N N 68 
6CJ N   H23 SING N N 69 
6CJ C1  H24 SING N N 70 
6CJ O1  H25 SING N N 71 
6CJ C26 H26 SING N N 72 
6CJ C26 H27 SING N N 73 
6CJ C32 H28 SING N N 74 
6CJ C31 H29 SING N N 75 
6CJ C29 H30 SING N N 76 
6CJ C28 H31 SING N N 77 
# 
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 
6CJ SMILES           ACDLabs              12.01 "O(C1CCCCC1)c6ccc5SC=3N(C(=O)C(c2ccccc2)=CC=3C(=O)NC(C(O)=O)Cc4ccc(O)cc4)c5c6" 
6CJ InChI            InChI                1.03  
"InChI=1S/C33H30N2O6S/c36-22-13-11-20(12-14-22)17-27(33(39)40)34-30(37)26-19-25(21-7-3-1-4-8-21)31(38)35-28-18-24(15-16-29(28)42-32(26)35)41-23-9-5-2-6-10-23/h1,3-4,7-8,11-16,18-19,23,27,36H,2,5-6,9-10,17H2,(H,34,37)(H,39,40)/t27-/m0/s1" 
6CJ InChIKey         InChI                1.03  PTUWWNGMUPSKDC-MHZLTWQESA-N 
6CJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6" 
6CJ SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6" 
6CJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C2=CC(=C3N(C2=O)c4cc(ccc4S3)OC5CCCCC5)C(=O)N[C@@H](Cc6ccc(cc6)O)C(=O)O" 
6CJ SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C2=CC(=C3N(C2=O)c4cc(ccc4S3)OC5CCCCC5)C(=O)NC(Cc6ccc(cc6)O)C(=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 
6CJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine"                                             
6CJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-[(8-cyclohexyloxy-1-oxidanylidene-2-phenyl-pyrido[2,1-b][1,3]benzothiazol-4-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6CJ "Create component" 2016-03-11 EBI  
6CJ "Initial release"  2016-10-05 RCSB 
# 
