data_W71
# 
_chem_comp.id                                    W71 
_chem_comp.name                                  "5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND IV" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        342.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W71 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1D4M 
_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 
W71 O1   O1   O 0 1 Y N N -60.836 5.862  121.471 0.528  1.192  8.177   O1   W71 1  
W71 N2   N2   N 0 1 Y N N -59.639 5.758  122.123 0.096  0.914  9.272   N2   W71 2  
W71 C3   C3   C 0 1 Y N N -58.692 6.210  121.271 -0.019 -0.372 9.429   C3   W71 3  
W71 C31  C31  C 0 1 N N N -57.202 6.044  121.467 -0.516 -1.090 10.657  C31  W71 4  
W71 C4   C4   C 0 1 Y N N -59.322 6.805  120.240 0.406  -0.962 8.217   C4   W71 5  
W71 C5   C5   C 0 1 Y N N -60.513 6.191  120.102 0.750  0.093  7.442   C5   W71 6  
W71 C1C  C1C  C 0 1 N N N -61.230 5.894  118.779 1.277  0.043  6.031   C1C  W71 7  
W71 C2C  C2C  C 0 1 N N N -60.751 4.547  118.196 0.107  0.093  5.047   C2C  W71 8  
W71 C3C  C3C  C 0 1 N N N -60.104 4.711  116.812 0.643  0.041  3.615   C3C  W71 9  
W71 C4C  C4C  C 0 1 N N N -59.407 3.416  116.428 -0.527 0.091  2.630   C4C  W71 10 
W71 C5C  C5C  C 0 1 N N N -59.457 3.211  114.926 0.008  0.040  1.198   C5C  W71 11 
W71 C6C  C6C  C 0 1 N N N -59.459 1.720  114.564 -1.162 0.090  0.214   C6C  W71 12 
W71 C7C  C7C  C 0 1 N N N -58.574 0.897  115.511 -0.626 0.039  -1.217  C7C  W71 13 
W71 O1B  O1B  O 0 1 N N N -58.736 -0.539 115.306 -1.719 0.086  -2.137  O1B  W71 14 
W71 C1B  C1B  C 0 1 Y N N -59.882 -1.133 115.792 -1.186 0.037  -3.384  C1B  W71 15 
W71 C2B  C2B  C 0 1 Y N N -61.129 -0.733 115.271 -2.018 0.067  -4.496  C2B  W71 16 
W71 C3B  C3B  C 0 1 Y N N -62.317 -1.190 115.844 -1.480 0.018  -5.763  C3B  W71 17 
W71 C4B  C4B  C 0 1 Y N N -62.292 -2.010 116.991 -0.096 -0.060 -5.929  C4B  W71 18 
W71 C5B  C5B  C 0 1 Y N N -61.058 -2.643 117.330 0.737  -0.089 -4.810  C5B  W71 19 
W71 C6B  C6B  C 0 1 Y N N -59.844 -2.146 116.797 0.192  -0.035 -3.546  C6B  W71 20 
W71 C2A  C2A  C 0 1 N N N -63.492 -2.173 117.756 0.484  -0.113 -7.288  C2A  W71 21 
W71 N3A  N3A  N 0 1 N N N -64.672 -1.648 117.383 1.760  -0.187 -7.510  N3A  W71 22 
W71 C4A  C4A  C 0 1 N N N -65.776 -2.201 118.132 1.979  -0.212 -8.969  C4A  W71 23 
W71 C5A  C5A  C 0 1 N N N -65.061 -2.564 119.407 0.606  0.253  -9.509  C5A  W71 24 
W71 O1A  O1A  O 0 1 N N N -63.683 -2.872 118.980 -0.263 -0.095 -8.411  O1A  W71 25 
W71 H311 1H31 H 0 0 N N N -56.420 6.416  120.764 0.324  -1.311 11.315  H311 W71 26 
W71 H312 2H31 H 0 0 N N N -56.960 6.466  122.470 -1.232 -0.458 11.183  H312 W71 27 
W71 H313 3H31 H 0 0 N N N -57.015 4.953  121.606 -1.001 -2.021 10.363  H313 W71 28 
W71 H4   H4   H 0 1 N N N -58.936 7.636  119.626 0.449  -2.012 7.968   H4   W71 29 
W71 H1C1 1H1C H 0 0 N N N -62.338 5.926  118.891 1.934  0.895  5.858   H1C1 W71 30 
W71 H1C2 2H1C H 0 0 N N N -61.113 6.727  118.047 1.836  -0.881 5.885   H1C2 W71 31 
W71 H2C1 1H2C H 0 0 N N N -60.065 4.022  118.902 -0.549 -0.759 5.220   H2C1 W71 32 
W71 H2C2 2H2C H 0 0 N N N -61.580 3.802  118.168 -0.451 1.017  5.193   H2C2 W71 33 
W71 H3C1 1H3C H 0 0 N N N -60.836 5.042  116.039 1.299  0.894  3.442   H3C1 W71 34 
W71 H3C2 2H3C H 0 0 N N N -59.418 5.589  116.766 1.201  -0.882 3.468   H3C2 W71 35 
W71 H4C1 1H4C H 0 0 N N N -58.363 3.375  116.817 -1.184 -0.760 2.803   H4C1 W71 36 
W71 H4C2 2H4C H 0 0 N N N -59.823 2.541  116.979 -1.085 1.016  2.777   H4C2 W71 37 
W71 H5C1 1H5C H 0 0 N N N -60.323 3.743  114.469 0.665  0.893  1.025   H5C1 W71 38 
W71 H5C2 2H5C H 0 0 N N N -58.630 3.755  114.411 0.566  -0.883 1.052   H5C2 W71 39 
W71 H6C1 1H6C H 0 0 N N N -60.496 1.314  114.525 -1.819 -0.762 0.387   H6C1 W71 40 
W71 H6C2 2H6C H 0 0 N N N -59.168 1.561  113.499 -1.720 1.015  0.360   H6C2 W71 41 
W71 H7C1 1H7C H 0 0 N N N -57.503 1.198  115.427 0.030  0.892  -1.390  H7C1 W71 42 
W71 H7C2 2H7C H 0 0 N N N -58.753 1.175  116.575 -0.068 -0.885 -1.364  H7C2 W71 43 
W71 H2B  H2B  H 0 1 N N N -61.175 -0.053 114.403 -3.089 0.128  -4.366  H2B  W71 44 
W71 H3B  H3B  H 0 1 N N N -63.279 -0.902 115.388 -2.128 0.040  -6.627  H3B  W71 45 
W71 H5B  H5B  H 0 1 N N N -61.042 -3.516 118.003 1.808  -0.150 -4.935  H5B  W71 46 
W71 H6B  H6B  H 0 1 N N N -58.881 -2.542 117.160 0.836  -0.057 -2.679  H6B  W71 47 
W71 H4A1 1H4A H 0 0 N N N -66.668 -1.542 118.243 2.767  0.483  -9.256  H4A1 W71 48 
W71 H4A2 2H4A H 0 0 N N N -66.338 -3.026 117.635 2.209  -1.222 -9.311  H4A2 W71 49 
W71 H5A1 1H5A H 0 0 N N N -65.128 -1.787 120.204 0.601  1.328  -9.690  H5A1 W71 50 
W71 H5A2 2H5A H 0 0 N N N -65.551 -3.379 119.988 0.333  -0.294 -10.411 H5A2 W71 51 
# 
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 
W71 O1  N2   SING Y N 1  
W71 O1  C5   SING Y N 2  
W71 N2  C3   DOUB Y N 3  
W71 C3  C31  SING N N 4  
W71 C3  C4   SING Y N 5  
W71 C31 H311 SING N N 6  
W71 C31 H312 SING N N 7  
W71 C31 H313 SING N N 8  
W71 C4  C5   DOUB Y N 9  
W71 C4  H4   SING N N 10 
W71 C5  C1C  SING N N 11 
W71 C1C C2C  SING N N 12 
W71 C1C H1C1 SING N N 13 
W71 C1C H1C2 SING N N 14 
W71 C2C C3C  SING N N 15 
W71 C2C H2C1 SING N N 16 
W71 C2C H2C2 SING N N 17 
W71 C3C C4C  SING N N 18 
W71 C3C H3C1 SING N N 19 
W71 C3C H3C2 SING N N 20 
W71 C4C C5C  SING N N 21 
W71 C4C H4C1 SING N N 22 
W71 C4C H4C2 SING N N 23 
W71 C5C C6C  SING N N 24 
W71 C5C H5C1 SING N N 25 
W71 C5C H5C2 SING N N 26 
W71 C6C C7C  SING N N 27 
W71 C6C H6C1 SING N N 28 
W71 C6C H6C2 SING N N 29 
W71 C7C O1B  SING N N 30 
W71 C7C H7C1 SING N N 31 
W71 C7C H7C2 SING N N 32 
W71 O1B C1B  SING N N 33 
W71 C1B C2B  DOUB Y N 34 
W71 C1B C6B  SING Y N 35 
W71 C2B C3B  SING Y N 36 
W71 C2B H2B  SING N N 37 
W71 C3B C4B  DOUB Y N 38 
W71 C3B H3B  SING N N 39 
W71 C4B C5B  SING Y N 40 
W71 C4B C2A  SING N N 41 
W71 C5B C6B  DOUB Y N 42 
W71 C5B H5B  SING N N 43 
W71 C6B H6B  SING N N 44 
W71 C2A N3A  DOUB N N 45 
W71 C2A O1A  SING N N 46 
W71 N3A C4A  SING N N 47 
W71 C4A C5A  SING N N 48 
W71 C4A H4A1 SING N N 49 
W71 C4A H4A2 SING N N 50 
W71 C5A O1A  SING N N 51 
W71 C5A H5A1 SING N N 52 
W71 C5A H5A2 SING N N 53 
# 
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 
W71 SMILES           ACDLabs              10.04 N1=C(OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3                                                                                   
W71 InChI            InChI                1.02b InChI=1/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3 
W71 InChIKey         InChI                1.02b FKLJPTJMIBLJAV-UHFFFAOYAF                                                                                                
W71 SMILES_CANONICAL CACTVS               3.341 Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1                                                                                     
W71 SMILES           CACTVS               3.341 Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1                                                                                     
W71 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3                                                                                     
W71 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3                                                                                     
# 
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 
W71 "SYSTEMATIC NAME" ACDLabs              10.04 5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methylisoxazole    
W71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole 
# 
