data_ZAA
# 
_chem_comp.id                                    ZAA 
_chem_comp.name                                  "(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-06 
_chem_comp.pdbx_modified_date                    2008-11-14 
_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                        494.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZAA 
_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        3BC5 
_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 
ZAA C13  C13  C 0 1 N N N 56.457 24.059 5.451  3.192  0.145  -1.984 C13  ZAA 1  
ZAA C18  C18  C 0 1 Y N N 54.603 29.483 5.967  -0.690 -2.973 0.583  C18  ZAA 2  
ZAA C17  C17  C 0 1 Y N N 54.927 28.134 5.848  0.290  -2.217 -0.029 C17  ZAA 3  
ZAA C16  C16  C 0 1 Y N N 56.223 27.689 6.118  -0.034 -1.401 -1.104 C16  ZAA 4  
ZAA C19  C19  C 0 1 Y N N 55.581 30.398 6.367  -1.994 -2.918 0.125  C19  ZAA 5  
ZAA C20  C20  C 0 1 Y N N 56.894 30.013 6.645  -2.320 -2.103 -0.942 C20  ZAA 6  
ZAA C21  C21  C 0 1 Y N N 57.154 28.649 6.509  -1.343 -1.348 -1.561 C21  ZAA 7  
ZAA C22  C22  C 0 1 N N N 58.015 30.963 7.074  -3.742 -2.046 -1.438 C22  ZAA 8  
ZAA C23  C23  C 0 1 Y N N 59.147 30.907 6.082  -4.487 -0.960 -0.705 C23  ZAA 9  
ZAA C24  C24  C 0 1 Y N N 59.335 31.531 4.846  -5.201 -1.087 0.489  C24  ZAA 10 
ZAA C11  C11  C 0 1 Y N N 57.296 23.469 -1.083 9.439  1.030  1.798  C11  ZAA 11 
ZAA C12  C12  C 0 1 Y N N 57.325 23.666 0.302  8.577  0.483  0.871  C12  ZAA 12 
ZAA C34  C34  C 0 1 N N N 58.523 32.504 4.022  -5.385 -2.338 1.309  C34  ZAA 13 
ZAA C33  C33  C 0 1 Y N N 62.400 28.465 5.984  -6.412 2.844  0.773  C33  ZAA 14 
ZAA C1   C1   C 0 1 N N N 59.898 24.301 5.760  5.381  -1.893 -2.895 C1   ZAA 15 
ZAA C2   C2   C 0 1 Y N N 58.990 24.113 4.559  5.531  -0.843 -1.825 C2   ZAA 16 
ZAA C3   C3   C 0 1 Y N N 57.599 24.027 4.446  4.590  0.034  -1.432 C3   ZAA 17 
ZAA N4   N4   N 0 1 Y N N 57.381 23.872 3.114  5.117  0.794  -0.460 N4   ZAA 18 
ZAA C5   C5   C 0 1 Y N N 58.559 23.880 2.452  6.353  0.406  -0.248 C5   ZAA 19 
ZAA O6   O6   O 0 1 Y N N 59.484 24.019 3.357  6.630  -0.612 -1.080 O6   ZAA 20 
ZAA C7   C7   C 0 1 Y N N 58.560 23.701 0.969  7.282  0.988  0.743  C7   ZAA 21 
ZAA C8   C8   C 0 1 Y N N 59.774 23.527 0.276  6.869  2.045  1.556  C8   ZAA 22 
ZAA C9   C9   C 0 1 Y N N 59.742 23.328 -1.108 7.741  2.584  2.479  C9   ZAA 23 
ZAA C10  C10  C 0 1 Y N N 58.515 23.307 -1.780 9.021  2.074  2.605  C10  ZAA 24 
ZAA C14  C14  C 0 1 N N N 55.801 25.424 5.506  2.254  -0.760 -1.183 C14  ZAA 25 
ZAA O15  O15  O 0 1 N N N 56.673 26.441 6.043  0.929  -0.656 -1.707 O15  ZAA 26 
ZAA N25  N25  N 0 1 Y N N 60.507 31.088 4.375  -5.680 0.109  0.752  N25  ZAA 27 
ZAA N26  N26  N 0 1 Y N N 61.084 30.248 5.229  -5.309 0.915  -0.179 N26  ZAA 28 
ZAA N27  N27  N 0 1 Y N N 60.244 30.144 6.241  -4.594 0.303  -1.055 N27  ZAA 29 
ZAA C28  C28  C 0 1 Y N N 62.228 29.541 5.119  -5.636 2.277  -0.230 C28  ZAA 30 
ZAA C29  C29  C 0 1 Y N N 63.151 29.835 4.109  -5.185 3.062  -1.282 C29  ZAA 31 
ZAA C30  C30  C 0 1 Y N N 64.295 29.047 4.007  -5.509 4.404  -1.329 C30  ZAA 32 
ZAA C31  C31  C 0 1 Y N N 64.496 27.979 4.880  -6.282 4.966  -0.329 C31  ZAA 33 
ZAA C32  C32  C 0 1 Y N N 63.551 27.690 5.868  -6.737 4.185  0.718  C32  ZAA 34 
ZAA C35  C35  C 0 1 N N N 58.498 33.869 4.670  -4.270 -2.446 2.317  C35  ZAA 35 
ZAA O36  O36  O 0 1 N N N 57.633 34.682 4.383  -3.415 -1.595 2.366  O36  ZAA 36 
ZAA O37  O37  O 0 1 N N N 59.414 34.246 5.571  -4.228 -3.489 3.162  O37  ZAA 37 
ZAA H13  H13  H 0 1 N N N 55.703 23.315 5.154  2.852  1.178  -1.910 H13  ZAA 38 
ZAA H13A H13A H 0 0 N N N 56.866 23.832 6.446  3.189  -0.164 -3.030 H13A ZAA 39 
ZAA H18  H18  H 0 1 N N N 53.600 29.821 5.751  -0.437 -3.612 1.417  H18  ZAA 40 
ZAA H17  H17  H 0 1 N N N 54.170 27.426 5.544  1.308  -2.260 0.329  H17  ZAA 41 
ZAA H19  H19  H 0 1 N N N 55.312 31.439 6.464  -2.758 -3.514 0.602  H19  ZAA 42 
ZAA H21  H21  H 0 1 N N N 58.157 28.310 6.724  -1.598 -0.714 -2.397 H21  ZAA 43 
ZAA H22  H22  H 0 1 N N N 57.623 31.990 7.120  -3.746 -1.831 -2.507 H22  ZAA 44 
ZAA H22A H22A H 0 0 N N N 58.387 30.659 8.064  -4.229 -3.004 -1.259 H22A ZAA 45 
ZAA H11  H11  H 0 1 N N N 56.355 23.441 -1.612 10.441 0.640  1.898  H11  ZAA 46 
ZAA H12  H12  H 0 1 N N N 56.405 23.790 0.854  8.903  -0.335 0.245  H12  ZAA 47 
ZAA H34  H34  H 0 1 N N N 58.974 32.590 3.022  -6.342 -2.296 1.828  H34  ZAA 48 
ZAA H34A H34A H 0 0 N N N 57.491 32.129 3.950  -5.366 -3.208 0.652  H34A ZAA 49 
ZAA H33  H33  H 0 1 N N N 61.655 28.235 6.731  -6.764 2.236  1.593  H33  ZAA 50 
ZAA H1   H1   H 0 1 N N N 60.945 24.346 5.425  5.676  -1.476 -3.858 H1   ZAA 51 
ZAA H1A  H1A  H 0 1 N N N 59.637 25.238 6.274  6.017  -2.746 -2.659 H1A  ZAA 52 
ZAA H1B  H1B  H 0 1 N N N 59.771 23.455 6.451  4.341  -2.218 -2.943 H1B  ZAA 53 
ZAA H8   H8   H 0 1 N N N 60.715 23.547 0.805  5.869  2.441  1.461  H8   ZAA 54 
ZAA H9   H9   H 0 1 N N N 60.662 23.191 -1.657 7.423  3.402  3.108  H9   ZAA 55 
ZAA H10  H10  H 0 1 N N N 58.499 23.164 -2.850 9.700  2.500  3.329  H10  ZAA 56 
ZAA H14  H14  H 0 1 N N N 55.518 25.714 4.484  2.594  -1.793 -1.258 H14  ZAA 57 
ZAA H14A H14A H 0 0 N N N 54.928 25.348 6.171  2.257  -0.451 -0.138 H14A ZAA 58 
ZAA H29  H29  H 0 1 N N N 62.980 30.653 3.425  -4.581 2.625  -2.063 H29  ZAA 59 
ZAA H30  H30  H 0 1 N N N 65.031 29.265 3.247  -5.158 5.016  -2.147 H30  ZAA 60 
ZAA H31  H31  H 0 1 N N N 65.385 27.373 4.792  -6.534 6.015  -0.368 H31  ZAA 61 
ZAA H32  H32  H 0 1 N N N 63.714 26.863 6.544  -7.340 4.626  1.497  H32  ZAA 62 
ZAA HO37 HO37 H 0 0 N N N 59.232 35.134 5.856  -3.494 -3.515 3.791  HO37 ZAA 63 
# 
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 
ZAA C3  C13  SING N N 1  
ZAA C13 C14  SING N N 2  
ZAA C13 H13  SING N N 3  
ZAA C13 H13A SING Y N 4  
ZAA C17 C18  DOUB N N 5  
ZAA C18 C19  SING Y N 6  
ZAA C18 H18  SING Y N 7  
ZAA C17 C16  SING N N 8  
ZAA C17 H17  SING Y N 9  
ZAA O15 C16  SING Y N 10 
ZAA C16 C21  DOUB N N 11 
ZAA C19 C20  DOUB N N 12 
ZAA C19 H19  SING Y N 13 
ZAA C21 C20  SING N N 14 
ZAA C20 C22  SING N N 15 
ZAA C21 H21  SING N N 16 
ZAA C23 C22  SING N N 17 
ZAA C22 H22  SING Y N 18 
ZAA C22 H22A SING Y N 19 
ZAA C24 C23  SING Y N 20 
ZAA C23 N27  DOUB N N 21 
ZAA C34 C24  SING Y N 22 
ZAA N25 C24  DOUB N N 23 
ZAA C10 C11  DOUB N N 24 
ZAA C11 C12  SING N N 25 
ZAA C11 H11  SING N N 26 
ZAA C12 C7   DOUB N N 27 
ZAA C12 H12  SING N N 28 
ZAA C34 C35  SING N N 29 
ZAA C34 H34  SING N N 30 
ZAA C34 H34A SING N N 31 
ZAA C28 C33  DOUB N N 32 
ZAA C32 C33  SING N N 33 
ZAA C33 H33  SING Y N 34 
ZAA C2  C1   SING Y N 35 
ZAA C1  H1   SING Y N 36 
ZAA C1  H1A  SING Y N 37 
ZAA C1  H1B  SING Y N 38 
ZAA O6  C2   SING N N 39 
ZAA C3  C2   DOUB Y N 40 
ZAA N4  C3   SING N N 41 
ZAA C5  N4   DOUB Y N 42 
ZAA C7  C5   SING N N 43 
ZAA C5  O6   SING Y N 44 
ZAA C8  C7   SING Y N 45 
ZAA C9  C8   DOUB N N 46 
ZAA C8  H8   SING N N 47 
ZAA C10 C9   SING N N 48 
ZAA C9  H9   SING N N 49 
ZAA C10 H10  SING N N 50 
ZAA C14 O15  SING Y N 51 
ZAA C14 H14  SING Y N 52 
ZAA C14 H14A SING Y N 53 
ZAA N25 N26  SING Y N 54 
ZAA C28 N26  SING N N 55 
ZAA N26 N27  SING Y N 56 
ZAA C29 C28  SING N N 57 
ZAA C30 C29  DOUB Y N 58 
ZAA C29 H29  SING Y N 59 
ZAA C30 C31  SING N N 60 
ZAA C30 H30  SING Y N 61 
ZAA C31 C32  DOUB N N 62 
ZAA C31 H31  SING Y N 63 
ZAA C32 H32  SING N N 64 
ZAA O36 C35  DOUB N N 65 
ZAA C35 O37  SING N N 66 
ZAA O37 HO37 SING N N 67 
# 
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 
ZAA SMILES           ACDLabs              10.04 O=C(O)Cc1nn(nc1Cc4cc(OCCc2nc(oc2C)c3ccccc3)ccc4)c5ccccc5                                                                                                                              
ZAA InChI            InChI                1.02b InChI=1/C29H26N4O4/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23/h2-14,17H,15-16,18-19H2,1H3,(H,34,35)/f/h34H 
ZAA InChIKey         InChI                1.02b QIGYDDWEDSMCSH-ZYMSVLFVCU                                                                                                                                                             
ZAA SMILES_CANONICAL CACTVS               3.341 Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5                                                                                                                              
ZAA SMILES           CACTVS               3.341 Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5                                                                                                                              
ZAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O                                                                                                                          
ZAA SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)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 
ZAA "SYSTEMATIC NAME" ACDLabs              10.04 "(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid"          
ZAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyl-1,2,3-triazol-4-yl]ethanoic acid" 
# 
