data_GNF
# 
_chem_comp.id                                    GNF 
_chem_comp.name                                  N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-22 
_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                        436.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GNF 
_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        2F1G 
_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 
GNF O11  O11  O 0 1 N N N 36.457 27.002 14.788 0.076   -2.604 -0.959 O11  GNF 1  
GNF C10  C10  C 0 1 N N N 36.389 28.192 15.099 0.039   -1.454 -0.578 C10  GNF 2  
GNF C12  C12  C 0 1 N N S 35.134 28.713 15.760 1.319   -0.680 -0.393 C12  GNF 3  
GNF N20  N20  N 0 1 N N N 33.991 28.120 15.079 2.459   -1.534 -0.737 N20  GNF 4  
GNF C21  C21  C 0 1 Y N N 33.714 28.280 13.776 3.697   -1.281 -0.190 C21  GNF 5  
GNF O29  O29  O 0 1 Y N N 32.659 27.631 13.218 4.808   -1.998 -0.436 O29  GNF 6  
GNF C28  C28  C 0 1 Y N N 32.720 28.078 11.893 5.825   -1.457 0.274  C28  GNF 7  
GNF C27  C27  C 0 1 Y N N 31.860 27.710 10.865 7.168   -1.766 0.412  C27  GNF 8  
GNF C26  C26  C 0 1 Y N N 32.079 28.269 9.604  7.970   -1.000 1.235  C26  GNF 9  
GNF C25  C25  C 0 1 Y N N 33.148 29.154 9.409  7.440   0.078  1.926  C25  GNF 10 
GNF C24  C24  C 0 1 Y N N 34.004 29.499 10.459 6.106   0.400  1.800  C24  GNF 11 
GNF C23  C23  C 0 1 Y N N 33.784 28.956 11.717 5.285   -0.366 0.972  C23  GNF 12 
GNF N22  N22  N 0 1 Y N N 34.414 29.071 12.927 3.966   -0.306 0.639  N22  GNF 13 
GNF C13  C13  C 0 1 N N N 35.214 28.208 17.208 1.309   0.549  -1.304 C13  GNF 14 
GNF C14  C14  C 0 1 N N N 33.847 28.112 17.878 2.550   1.400  -1.027 C14  GNF 15 
GNF C19  C19  C 0 1 N N N 33.052 29.410 17.704 2.604   2.561  -2.022 C19  GNF 16 
GNF C18  C18  C 0 1 N N N 32.126 29.680 18.879 3.845   3.412  -1.745 C18  GNF 17 
GNF C17  C17  C 0 1 N N N 31.567 28.392 19.479 3.777   3.964  -0.320 C17  GNF 18 
GNF C16  C16  C 0 1 N N N 32.666 27.445 19.949 3.722   2.803  0.675  C16  GNF 19 
GNF C15  C15  C 0 1 N N N 34.029 27.770 19.349 2.481   1.952  0.398  C15  GNF 20 
GNF N9   N9   N 0 1 N N N 37.420 28.991 14.862 -1.146  -0.867 -0.320 N9   GNF 21 
GNF C8   C8   C 0 1 N N N 38.606 28.424 14.235 -2.391  -1.619 -0.499 C8   GNF 22 
GNF C7   C7   C 0 1 N N N 39.105 29.220 13.043 -3.581  -0.727 -0.140 C7   GNF 23 
GNF N    N    N 0 1 N N N 39.464 30.556 13.452 -4.826  -1.479 -0.320 N    GNF 24 
GNF C5   C5   C 0 1 Y N N 40.457 30.836 14.355 -6.057  -0.870 -0.052 C5   GNF 25 
GNF C4   C4   C 0 1 Y N N 41.324 29.882 14.978 -7.236  -1.582 -0.222 C4   GNF 26 
GNF C3   C3   C 0 1 Y N N 42.295 30.287 15.901 -8.451  -0.980 0.043  C3   GNF 27 
GNF C30  C30  C 0 1 Y N N 40.580 32.181 14.677 -6.099  0.448  0.385  C30  GNF 28 
GNF C31  C31  C 0 1 Y N N 41.540 32.585 15.587 -7.314  1.050  0.644  C31  GNF 29 
GNF C2   C2   C 0 1 Y N N 42.403 31.662 16.194 -8.492  0.336  0.479  C2   GNF 30 
GNF O    O    O 0 1 N N N 43.322 32.163 17.091 -9.688  0.929  0.739  O    GNF 31 
GNF C    C    C 0 1 N N N 42.899 33.133 18.060 -9.404  2.263  1.164  C    GNF 32 
GNF H12  H12  H 0 1 N N N 35.035 29.808 15.722 1.404   -0.361 0.646  H12  GNF 33 
GNF HN20 HN20 H 0 0 N N N 33.369 27.554 15.621 2.342   -2.276 -1.350 HN20 GNF 34 
GNF H27  H27  H 0 1 N N N 31.050 27.016 11.035 7.588   -2.604 -0.124 H27  GNF 35 
GNF H26  H26  H 0 1 N N N 31.426 28.020 8.781  9.017   -1.243 1.341  H26  GNF 36 
GNF H25  H25  H 0 1 N N N 33.314 29.577 8.429  8.076   0.670  2.568  H25  GNF 37 
GNF H24  H24  H 0 1 N N N 34.826 30.179 10.293 5.697   1.241  2.341  H24  GNF 38 
GNF H131 1H13 H 0 0 N N N 35.815 28.931 17.780 1.313   0.228  -2.346 H131 GNF 39 
GNF H132 2H13 H 0 0 N N N 35.668 27.206 17.201 0.413   1.138  -1.109 H132 GNF 40 
GNF H14  H14  H 0 1 N N N 33.267 27.312 17.395 3.443   0.785  -1.136 H14  GNF 41 
GNF H191 1H19 H 0 0 N N N 32.432 29.309 16.801 2.653   2.167  -3.037 H191 GNF 42 
GNF H192 2H19 H 0 0 N N N 33.762 30.246 17.618 1.711   3.175  -1.913 H192 GNF 43 
GNF H181 1H18 H 0 0 N N N 31.279 30.280 18.514 4.739   2.798  -1.854 H181 GNF 44 
GNF H182 2H18 H 0 0 N N N 32.693 30.212 19.657 3.884   4.239  -2.454 H182 GNF 45 
GNF H171 1H17 H 0 0 N N N 30.991 27.878 18.696 4.660   4.571  -0.122 H171 GNF 46 
GNF H172 2H17 H 0 0 N N N 30.938 28.653 20.343 2.883   4.579  -0.211 H172 GNF 47 
GNF H161 1H16 H 0 0 N N N 32.393 26.432 19.620 4.616   2.189  0.566  H161 GNF 48 
GNF H162 2H16 H 0 0 N N N 32.743 27.521 21.044 3.673   3.197  1.691  H162 GNF 49 
GNF H151 1H15 H 0 0 N N N 34.477 28.624 19.879 1.587   2.567  0.507  H151 GNF 50 
GNF H152 2H15 H 0 0 N N N 34.695 26.900 19.448 2.442   1.125  1.107  H152 GNF 51 
GNF HN9  HN9  H 0 1 N N N 37.384 29.960 15.108 -1.175  0.054  -0.014 HN9  GNF 52 
GNF H81  1H8  H 0 1 N N N 38.331 27.425 13.865 -2.383  -2.494 0.150  H81  GNF 53 
GNF H82  2H8  H 0 1 N N N 39.409 28.395 14.986 -2.476  -1.937 -1.538 H82  GNF 54 
GNF H71  1H7  H 0 1 N N N 38.306 29.277 12.289 -3.589  0.148  -0.790 H71  GNF 55 
GNF H72  2H7  H 0 1 N N N 39.989 28.721 12.618 -3.496  -0.409 0.899  H72  GNF 56 
GNF HN   HN   H 0 1 N N N 39.743 31.017 12.610 -4.797  -2.400 -0.625 HN   GNF 57 
GNF H4   H4   H 0 1 N N N 41.227 28.835 14.732 -7.204  -2.607 -0.561 H4   GNF 58 
GNF H3   H3   H 0 1 N N N 42.944 29.566 16.376 -9.368  -1.534 -0.090 H3   GNF 59 
GNF H30  H30  H 0 1 N N N 39.928 32.910 14.218 -5.182  1.003  0.517  H30  GNF 60 
GNF H31  H31  H 0 1 N N N 41.626 33.633 15.835 -7.347  2.075  0.983  H31  GNF 61 
GNF H1   1H   H 0 1 N N N 41.933 33.560 17.753 -8.875  2.792  0.371  H1   GNF 62 
GNF H2   2H   H 0 1 N N N 43.649 33.935 18.128 -10.338 2.781  1.385  H2   GNF 63 
GNF H3A  3H   H 0 1 N N N 42.791 32.648 19.042 -8.783  2.235  2.059  H3A  GNF 64 
# 
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 
GNF O11 C10  DOUB N N 1  
GNF C10 C12  SING N N 2  
GNF C10 N9   SING N N 3  
GNF C12 N20  SING N N 4  
GNF C12 C13  SING N N 5  
GNF C12 H12  SING N N 6  
GNF N20 C21  SING N N 7  
GNF N20 HN20 SING N N 8  
GNF C21 O29  SING Y N 9  
GNF C21 N22  DOUB Y N 10 
GNF O29 C28  SING Y N 11 
GNF C28 C27  DOUB Y N 12 
GNF C28 C23  SING Y N 13 
GNF C27 C26  SING Y N 14 
GNF C27 H27  SING N N 15 
GNF C26 C25  DOUB Y N 16 
GNF C26 H26  SING N N 17 
GNF C25 C24  SING Y N 18 
GNF C25 H25  SING N N 19 
GNF C24 C23  DOUB Y N 20 
GNF C24 H24  SING N N 21 
GNF C23 N22  SING Y N 22 
GNF C13 C14  SING N N 23 
GNF C13 H131 SING N N 24 
GNF C13 H132 SING N N 25 
GNF C14 C19  SING N N 26 
GNF C14 C15  SING N N 27 
GNF C14 H14  SING N N 28 
GNF C19 C18  SING N N 29 
GNF C19 H191 SING N N 30 
GNF C19 H192 SING N N 31 
GNF C18 C17  SING N N 32 
GNF C18 H181 SING N N 33 
GNF C18 H182 SING N N 34 
GNF C17 C16  SING N N 35 
GNF C17 H171 SING N N 36 
GNF C17 H172 SING N N 37 
GNF C16 C15  SING N N 38 
GNF C16 H161 SING N N 39 
GNF C16 H162 SING N N 40 
GNF C15 H151 SING N N 41 
GNF C15 H152 SING N N 42 
GNF N9  C8   SING N N 43 
GNF N9  HN9  SING N N 44 
GNF C8  C7   SING N N 45 
GNF C8  H81  SING N N 46 
GNF C8  H82  SING N N 47 
GNF C7  N    SING N N 48 
GNF C7  H71  SING N N 49 
GNF C7  H72  SING N N 50 
GNF N   C5   SING N N 51 
GNF N   HN   SING N N 52 
GNF C5  C4   SING Y N 53 
GNF C5  C30  DOUB Y N 54 
GNF C4  C3   DOUB Y N 55 
GNF C4  H4   SING N N 56 
GNF C3  C2   SING Y N 57 
GNF C3  H3   SING N N 58 
GNF C30 C31  SING Y N 59 
GNF C30 H30  SING N N 60 
GNF C31 C2   DOUB Y N 61 
GNF C31 H31  SING N N 62 
GNF C2  O    SING N N 63 
GNF O   C    SING N N 64 
GNF C   H1   SING N N 65 
GNF C   H2   SING N N 66 
GNF C   H3A  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 
GNF SMILES           ACDLabs              10.04 O=C(NCCNc1ccc(OC)cc1)C(Nc2nc3ccccc3o2)CC4CCCCC4                                                                                                                                                        
GNF InChI            InChI                1.02b InChI=1/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1/f/h27,29H 
GNF InChIKey         InChI                1.02b VFNWTXUFNNOQHD-NKFQJFTIDZ                                                                                                                                                                              
GNF SMILES_CANONICAL CACTVS               3.341 COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc3oc4ccccc4n3)cc1                                                                                                                                                    
GNF SMILES           CACTVS               3.341 COc1ccc(NCCNC(=O)[CH](CC2CCCCC2)Nc3oc4ccccc4n3)cc1                                                                                                                                                     
GNF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)NCCNC(=O)[C@H](CC2CCCCC2)Nc3nc4ccccc4o3                                                                                                                                                    
GNF SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)NCCNC(=O)C(CC2CCCCC2)Nc3nc4ccccc4o3                                                                                                                                                        
# 
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 
GNF "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-1,3-benzoxazol-2-yl-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide       
GNF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-[(4-methoxyphenyl)amino]ethyl]propanamide 
# 
