data_C40
# 
_chem_comp.id                                    C40 
_chem_comp.name                                  N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H43 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        465.626 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C40 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
C40 C1   C1   C 0 1 N N N 86.293 25.635 -37.160 6.685   -6.638 -0.570 C1   C40 1  
C40 O2   O2   O 0 1 N N N 85.701 25.673 -35.871 5.768   -5.557 -0.382 O2   C40 2  
C40 C3   C3   C 0 1 N N N 84.708 24.697 -36.006 6.384   -4.268 -0.376 C3   C40 3  
C40 C4   C4   C 0 1 N N N 85.057 23.558 -35.082 5.314   -3.194 -0.168 C4   C40 4  
C40 C5   C5   C 0 1 N N N 83.686 22.981 -34.803 5.973   -1.812 -0.163 C5   C40 5  
C40 O6   O6   O 0 1 N N N 83.707 21.709 -34.179 4.974   -0.809 0.032  O6   C40 6  
C40 C7   C7   C 0 1 Y N N 82.711 21.347 -33.288 5.394   0.480  0.062  C7   C40 7  
C40 C8   C8   C 0 1 Y N N 82.606 22.181 -32.187 6.740   0.778  -0.092 C8   C40 8  
C40 C9   C9   C 0 1 Y N N 81.584 22.074 -31.290 7.166   2.091  -0.061 C9   C40 9  
C40 C10  C10  C 0 1 Y N N 80.640 21.129 -31.495 6.256   3.119  0.123  C10  C40 10 
C40 C11  C11  C 0 1 Y N N 80.715 20.290 -32.585 4.915   2.841  0.278  C11  C40 11 
C40 C12  C12  C 0 1 Y N N 81.741 20.372 -33.487 4.469   1.518  0.243  C12  C40 12 
C40 C13  C13  C 0 1 N N N 81.807 19.494 -34.583 3.034   1.213  0.402  C13  C40 13 
C40 O14  O14  O 0 1 N N N 81.831 18.295 -34.379 2.651   0.060  0.376  O14  C40 14 
C40 C16  C16  C 0 1 N N N 82.916 18.962 -36.615 0.724   1.912  0.734  C16  C40 15 
C40 N15  N15  N 0 1 N N N 82.247 19.898 -35.745 2.149   2.214  0.576  N15  C40 16 
C40 C18  C18  C 0 1 N N N 80.961 19.811 -38.005 0.362   3.884  2.224  C18  C40 17 
C40 C17  C17  C 0 1 N N R 82.414 19.253 -37.985 -0.057  3.215  0.914  C17  C40 18 
C40 C19  C19  C 0 1 N N N 82.430 17.981 -38.779 -1.556  2.911  0.953  C19  C40 19 
C40 N21  N21  N 0 1 N N N 84.768 18.249 -39.287 -1.842  3.373  -1.434 N21  C40 20 
C40 C20  C20  C 0 1 N N S 83.733 17.319 -38.924 -1.997  2.344  -0.398 C20  C40 21 
C40 C22  C22  C 0 1 N N S 83.565 16.302 -40.036 -3.464  1.917  -0.317 C22  C40 22 
C40 O23  O23  O 0 1 N N N 83.943 17.105 -41.157 -4.272  3.049  0.011  O23  C40 23 
C40 C24  C24  C 0 1 N N N 84.486 15.065 -39.962 -3.905  1.350  -1.668 C24  C40 24 
C40 C25  C25  C 0 1 N N R 84.507 14.220 -41.213 -5.333  0.812  -1.554 C25  C40 25 
C40 C26  C26  C 0 1 N N N 85.648 13.288 -41.234 -5.830  0.386  -2.937 C26  C40 26 
C40 C27  C27  C 0 1 N N N 83.320 13.351 -41.416 -5.348  -0.377 -0.627 C27  C40 27 
C40 O28  O28  O 0 1 N N N 82.697 12.922 -40.451 -4.319  -0.755 -0.109 O28  C40 28 
C40 C30  C30  C 0 1 N N N 81.774 12.373 -42.982 -6.521  -2.174 0.528  C30  C40 29 
C40 N29  N29  N 0 1 N N N 83.016 13.048 -42.659 -6.506  -1.018 -0.373 N29  C40 30 
C40 C31  C31  C 0 1 N N N 80.563 13.239 -42.673 -7.948  -2.712 0.642  C31  C40 31 
C40 C32  C32  C 0 1 N N N 79.289 12.733 -43.330 -7.964  -3.919 1.583  C32  C40 32 
C40 C33  C33  C 0 1 N N N 78.874 11.349 -42.743 -9.391  -4.457 1.698  C33  C40 33 
C40 H1C1 1H1C H 0 0 N N N 85.504 25.625 -37.926 7.420   -6.635 0.234  H1C1 C40 34 
C40 H1C2 2H1C H 0 0 N N N 86.927 26.523 -37.298 6.140   -7.582 -0.562 H1C2 C40 35 
C40 H1C3 3H1C H 0 0 N N N 86.907 24.727 -37.255 7.193   -6.520 -1.527 H1C3 C40 36 
C40 H3C1 1H3C H 0 0 N N N 83.728 25.116 -35.735 7.113   -4.216 0.432  H3C1 C40 37 
C40 H3C2 2H3C H 0 0 N N N 84.653 24.345 -37.047 6.886   -4.101 -1.329 H3C2 C40 38 
C40 H4C1 1H4C H 0 0 N N N 85.731 22.828 -35.553 4.585   -3.245 -0.977 H4C1 C40 39 
C40 H4C2 2H4C H 0 0 N N N 85.609 23.863 -34.181 4.812   -3.361 0.785  H4C2 C40 40 
C40 H5C1 1H5C H 0 0 N N N 83.155 23.676 -34.136 6.702   -1.761 0.646  H5C1 C40 41 
C40 H5C2 2H5C H 0 0 N N N 83.191 22.850 -35.777 6.475   -1.646 -1.116 H5C2 C40 42 
C40 H8   H8   H 0 1 N N N 83.358 22.941 -32.034 7.456   -0.018 -0.236 H8   C40 43 
C40 H9   H9   H 0 1 N N N 81.530 22.731 -30.434 8.215   2.318  -0.180 H9   C40 44 
C40 H10  H10  H 0 1 N N N 79.820 21.031 -30.799 6.598   4.143  0.147  H10  C40 45 
C40 H11  H11  H 0 1 N N N 79.944 19.548 -32.732 4.209   3.646  0.421  H11  C40 46 
C40 H15  H15  H 0 1 N N N 82.121 20.849 -36.029 2.454   3.134  0.597  H15  C40 47 
C40 H161 1H16 H 0 0 N N N 84.007 19.094 -36.564 0.363   1.392  -0.154 H161 C40 48 
C40 H162 2H16 H 0 0 N N N 82.711 17.922 -36.323 0.581   1.279  1.609  H162 C40 49 
C40 H17  H17  H 0 1 N N N 83.073 20.024 -38.411 0.156   3.885  0.080  H17  C40 50 
C40 H181 1H18 H 0 0 N N N 80.604 19.943 -36.973 0.074   3.251  3.064  H181 C40 51 
C40 H182 2H18 H 0 0 N N N 80.948 20.781 -38.524 1.443   4.026  2.230  H182 C40 52 
C40 H183 3H18 H 0 0 N N N 80.304 19.104 -38.533 -0.132  4.851  2.313  H183 C40 53 
C40 H191 1H19 H 0 0 N N N 81.759 17.272 -38.272 -1.758  2.180  1.737  H191 C40 54 
C40 H192 2H19 H 0 0 N N N 82.126 18.263 -39.798 -2.108  3.827  1.160  H192 C40 55 
C40 H20  H20  H 0 1 N N N 84.032 16.860 -37.970 -1.381  1.480  -0.648 H20  C40 56 
C40 H211 1H21 H 0 0 N N N 84.696 18.465 -40.261 -2.430  4.170  -1.243 H211 C40 57 
C40 H212 2H21 H 0 0 N N N 84.666 19.087 -38.751 -0.877  3.650  -1.527 H212 C40 58 
C40 H22  H22  H 0 1 N N N 82.560 15.856 -40.033 -3.579  1.154  0.452  H22  C40 59 
C40 H23  H23  H 0 1 N N N 84.027 18.011 -40.884 -4.219  3.770  -0.632 H23  C40 60 
C40 H241 1H24 H 0 0 N N N 85.511 15.420 -39.779 -3.874  2.138  -2.421 H241 C40 61 
C40 H242 2H24 H 0 0 N N N 84.091 14.427 -39.158 -3.234  0.543  -1.960 H242 C40 62 
C40 H25  H25  H 0 1 N N N 84.552 14.986 -42.001 -5.984  1.590  -1.157 H25  C40 63 
C40 H261 1H26 H 0 0 N N N 85.913 13.056 -42.276 -6.875  0.085  -2.870 H261 C40 64 
C40 H262 2H26 H 0 0 N N N 86.509 13.752 -40.731 -5.735  1.222  -3.630 H262 C40 65 
C40 H263 3H26 H 0 0 N N N 85.373 12.360 -40.710 -5.233  -0.452 -3.295 H263 C40 66 
C40 H29  H29  H 0 1 N N N 83.652 13.287 -43.393 -7.329  -0.716 -0.788 H29  C40 67 
C40 H301 1H30 H 0 0 N N N 81.772 12.134 -44.056 -5.869  -2.952 0.131  H301 C40 68 
C40 H302 2H30 H 0 0 N N N 81.709 11.462 -42.369 -6.167  -1.870 1.513  H302 C40 69 
C40 H311 1H31 H 0 0 N N N 80.411 13.245 -41.584 -8.600  -1.934 1.039  H311 C40 70 
C40 H312 2H31 H 0 0 N N N 80.764 14.244 -43.071 -8.302  -3.016 -0.343 H312 C40 71 
C40 H321 1H32 H 0 0 N N N 78.480 13.456 -43.149 -7.312  -4.697 1.187  H321 C40 72 
C40 H322 2H32 H 0 0 N N N 79.470 12.619 -44.409 -7.610  -3.615 2.569  H322 C40 73 
C40 H331 1H33 H 0 0 N N N 78.776 10.618 -43.559 -10.043 -3.679 2.094  H331 C40 74 
C40 H332 2H33 H 0 0 N N N 79.642 11.006 -42.034 -9.745  -4.761 0.712  H332 C40 75 
C40 H333 3H33 H 0 0 N N N 77.911 11.446 -42.221 -9.403  -5.317 2.368  H333 C40 76 
# 
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 
C40 C1  O2   SING N N 1  
C40 O2  C3   SING N N 2  
C40 C3  C4   SING N N 3  
C40 C4  C5   SING N N 4  
C40 C5  O6   SING N N 5  
C40 O6  C7   SING N N 6  
C40 C7  C8   SING N N 7  
C40 C8  C9   DOUB N N 8  
C40 C9  C10  SING N N 9  
C40 C10 C11  DOUB N N 10 
C40 C7  C12  DOUB N N 11 
C40 C11 C12  SING N N 12 
C40 C12 C13  SING N N 13 
C40 C13 O14  DOUB N N 14 
C40 C13 N15  SING N N 15 
C40 C16 N15  SING Y N 16 
C40 C16 C17  SING Y N 17 
C40 C18 C17  SING Y N 18 
C40 C17 C19  SING N N 19 
C40 C19 C20  SING Y N 20 
C40 N21 C20  SING N N 21 
C40 C20 C22  SING Y N 22 
C40 C22 O23  SING N N 23 
C40 C22 C24  SING Y N 24 
C40 C24 C25  SING N N 25 
C40 C25 C26  SING N N 26 
C40 C25 C27  SING N N 27 
C40 C27 O28  DOUB N N 28 
C40 C27 N29  SING N N 29 
C40 C30 N29  SING N N 30 
C40 C30 C31  SING N N 31 
C40 C31 C32  SING N N 32 
C40 C32 C33  SING N N 33 
C40 C1  H1C1 SING N N 34 
C40 C1  H1C2 SING N N 35 
C40 C1  H1C3 SING N N 36 
C40 C3  H3C1 SING N N 37 
C40 C3  H3C2 SING N N 38 
C40 C4  H4C1 SING N N 39 
C40 C4  H4C2 SING N N 40 
C40 C5  H5C1 SING N N 41 
C40 C5  H5C2 SING N N 42 
C40 C8  H8   SING N N 43 
C40 C9  H9   SING N N 44 
C40 C10 H10  SING N N 45 
C40 C11 H11  SING N N 46 
C40 N15 H15  SING N N 47 
C40 C16 H161 SING N N 48 
C40 C16 H162 SING N N 49 
C40 C17 H17  SING N N 50 
C40 C18 H181 SING N N 51 
C40 C18 H182 SING N N 52 
C40 C18 H183 SING N N 53 
C40 C19 H191 SING N N 54 
C40 C19 H192 SING N N 55 
C40 C20 H20  SING N N 56 
C40 N21 H211 SING N N 57 
C40 N21 H212 SING N N 58 
C40 C22 H22  SING N N 59 
C40 O23 H23  SING N N 60 
C40 C24 H241 SING N N 61 
C40 C24 H242 SING N N 62 
C40 C25 H25  SING N N 63 
C40 C26 H261 SING N N 64 
C40 C26 H262 SING N N 65 
C40 C26 H263 SING N N 66 
C40 N29 H29  SING N N 67 
C40 C30 H301 SING N N 68 
C40 C30 H302 SING N N 69 
C40 C31 H311 SING N N 70 
C40 C31 H312 SING N N 71 
C40 C32 H321 SING N N 72 
C40 C32 H322 SING N N 73 
C40 C33 H331 SING N N 74 
C40 C33 H332 SING N N 75 
C40 C33 H333 SING N N 76 
# 
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 
C40 SMILES           ACDLabs              10.04 O=C(NCCCC)C(C)CC(O)C(N)CC(C)CNC(=O)c1ccccc1OCCCOC 
C40 InChI            InChI                1.02b 
InChI=1/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,21+,22+/m1/s1/f/h27-28H 
C40 InChIKey         InChI                1.02b HCEVFKSMFFEYMG-LPXUAXCBDQ 
C40 SMILES_CANONICAL CACTVS               3.341 CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC 
C40 SMILES           CACTVS               3.341 CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)CNC(=O)c1ccccc1OCCCOC 
C40 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@@H](C)CNC(=O)c1ccccc1OCCCOC)N)O 
C40 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)C(C)CC(C(CC(C)CNC(=O)c1ccccc1OCCCOC)N)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 
C40 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide 
C40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,4S,5S,7R)-4-amino-8-butylamino-5-hydroxy-2,7-dimethyl-8-oxo-octyl]-2-(3-methoxypropoxy)benzamide  
# 
