data_MNO
# 
_chem_comp.id                                    MNO 
_chem_comp.name                                  (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 N4 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        544.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MNO 
_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        1BMQ 
_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 
MNO C1   C1   C 0 1 Y N N 34.213 70.044 11.372 0.146  -0.246 -6.346  C1   MNO 1  
MNO C2   C2   C 0 1 Y N N 34.536 68.890 10.587 -0.087 0.026  -5.009  C2   MNO 2  
MNO C3   C3   C 0 1 Y N N 35.785 68.748 9.893  -1.372 0.394  -4.570  C3   MNO 3  
MNO C4   C4   C 0 1 Y N N 36.755 69.790 9.952  -2.407 0.483  -5.443  C4   MNO 4  
MNO C5   C5   C 0 1 Y N N 36.461 70.954 10.718 -2.203 0.206  -6.807  C5   MNO 5  
MNO C6   C6   C 0 1 Y N N 35.164 71.103 11.466 -0.912 -0.165 -7.263  C6   MNO 6  
MNO C7   C7   C 0 1 Y N N 34.943 72.275 12.262 -0.715 -0.441 -8.627  C7   MNO 7  
MNO C8   C8   C 0 1 Y N N 35.956 73.301 12.335 -1.763 -0.348 -9.492  C8   MNO 8  
MNO C9   C9   C 0 1 Y N N 37.199 73.171 11.611 -3.030 0.017  -9.044  C9   MNO 9  
MNO C10  C10  C 0 1 Y N N 37.443 72.001 10.811 -3.258 0.291  -7.730  C10  MNO 10 
MNO C11  C11  C 0 1 N N N 33.547 67.821 10.470 1.022  -0.062 -4.037  C11  MNO 11 
MNO O1   O1   O 0 1 N N N 32.581 67.666 11.214 2.134  -0.379 -4.412  O1   MNO 12 
MNO N1   N1   N 0 1 N N N 33.768 66.987 9.446  0.801  0.207  -2.735  N1   MNO 13 
MNO C12  C12  C 0 1 N N S 32.916 65.857 9.146  1.901  0.119  -1.772  C12  MNO 14 
MNO C13  C13  C 0 1 N N N 33.845 64.857 8.460  1.355  -0.266 -0.421  C13  MNO 15 
MNO O2   O2   O 0 1 N N N 34.728 65.245 7.694  0.237  0.074  -0.099  O2   MNO 16 
MNO C14  C14  C 0 1 N N N 31.793 66.270 8.169  2.600  1.476  -1.671  C14  MNO 17 
MNO C16  C16  C 0 1 N N N 30.773 65.148 8.040  1.634  2.505  -1.082  C16  MNO 18 
MNO C17  C17  C 0 1 N N N 31.122 67.545 8.651  3.827  1.351  -0.765  C17  MNO 19 
MNO N2   N2   N 0 1 N N N 33.669 63.555 8.741  2.110  -0.990 0.428   N2   MNO 20 
MNO C18  C18  C 0 1 N N S 34.531 62.554 8.106  1.751  -1.336 1.811   C18  MNO 21 
MNO C19  C19  C 0 1 N N N 34.151 62.343 6.638  1.586  -0.086 2.636   C19  MNO 22 
MNO O3   O3   O 0 1 N N N 32.968 62.331 6.291  1.742  1.002  2.126   O3   MNO 23 
MNO C20  C20  C 0 1 N N N 34.305 61.300 8.946  2.900  -2.194 2.381   C20  MNO 24 
MNO C21  C21  C 0 1 N N N 32.925 61.465 9.493  3.587  -2.751 1.106   C21  MNO 25 
MNO C22  C22  C 0 1 N N N 32.690 62.945 9.659  3.436  -1.561 0.126   C22  MNO 26 
MNO N3   N3   N 0 1 N N N 35.199 62.183 5.799  1.266  -0.179 3.942   N3   MNO 27 
MNO C24  C24  C 0 1 N N N 35.454 62.605 3.340  0.085  0.782  5.856   C24  MNO 28 
MNO C25  C25  C 0 1 N N N 34.394 63.464 2.694  -1.239 0.405  5.245   C25  MNO 29 
MNO N4   N4   N 0 1 N N N 33.202 62.863 2.338  -2.294 0.134  6.038   N4   MNO 30 
MNO O5   O5   O 0 1 N N N 34.621 64.653 2.493  -1.356 0.345  4.039   O5   MNO 31 
MNO C26  C26  C 0 1 N N S 34.894 61.722 4.450  1.106  1.035  4.745   C26  MNO 32 
MNO S1   S1   S 0 1 N N N 31.920 62.298 3.301  -3.750 -0.279 5.367   S1   MNO 33 
MNO O4   O4   O 0 1 N N N 31.405 63.394 4.081  -4.551 -0.567 6.505   O4   MNO 34 
MNO O7   O7   O 0 1 N N N 32.322 61.108 4.002  -4.025 0.819  4.509   O7   MNO 35 
MNO C15  C15  C 0 1 N N N 30.575 61.691 2.259  -3.360 -1.780 4.426   C15  MNO 36 
MNO O6   O6   O 0 1 N N N 34.358 59.441 3.825  3.408  0.736  5.143   O6   MNO 37 
MNO C27  C27  C 0 1 N N N 35.406 60.289 4.282  2.431  1.412  5.356   C27  MNO 38 
MNO H1   H1   H 0 1 N N N 33.245 70.116 11.896 1.135  -0.524 -6.680  H1   MNO 39 
MNO H3   H3   H 0 1 N N N 36.000 67.835 9.312  -1.537 0.608  -3.524  H3   MNO 40 
MNO H4   H4   H 0 1 N N N 37.714 69.697 9.415  -3.388 0.766  -5.091  H4   MNO 41 
MNO H7   H7   H 0 1 N N N 33.996 72.387 12.816 0.261  -0.726 -8.988  H7   MNO 42 
MNO H8   H8   H 0 1 N N N 35.777 74.197 12.952 -1.609 -0.561 -10.539 H8   MNO 43 
MNO H9   H9   H 0 1 N N N 37.962 73.965 11.669 -3.845 0.084  -9.750  H9   MNO 44 
MNO H10  H10  H 0 1 N N N 38.394 71.905 10.262 -4.247 0.572  -7.398  H10  MNO 45 
MNO HN1  HN1  H 0 1 N N N 34.592 67.214 8.889  -0.086 0.461  -2.437  HN1  MNO 46 
MNO H12  H12  H 0 1 N N N 32.425 65.445 10.058 2.615  -0.634 -2.104  H12  MNO 47 
MNO H14  H14  H 0 1 N N N 32.239 66.461 7.165  2.914  1.798  -2.664  H14  MNO 48 
MNO H161 1H16 H 0 0 N N N 29.962 65.446 7.334  2.133  3.472  -1.010  H161 MNO 49 
MNO H162 2H16 H 0 0 N N N 31.248 64.183 7.745  0.760  2.594  -1.728  H162 MNO 50 
MNO H163 3H16 H 0 0 N N N 30.369 64.835 9.031  1.321  2.183  -0.089  H163 MNO 51 
MNO H171 1H17 H 0 0 N N N 30.311 67.843 7.945  3.506  1.119  0.250   H171 MNO 52 
MNO H172 2H17 H 0 0 N N N 30.749 67.450 9.697  4.471  0.553  -1.133  H172 MNO 53 
MNO H173 3H17 H 0 0 N N N 31.857 68.367 8.812  4.377  2.292  -0.766  H173 MNO 54 
MNO H18  H18  H 0 1 N N N 35.604 62.855 8.079  0.824  -1.909 1.816   H18  MNO 55 
MNO H201 1H20 H 0 0 N N N 34.465 60.345 8.392  2.510  -3.006 2.995   H201 MNO 56 
MNO H202 2H20 H 0 0 N N N 35.085 61.124 9.722  3.592  -1.576 2.953   H202 MNO 57 
MNO H211 1H21 H 0 0 N N N 32.145 60.964 8.872  3.064  -3.632 0.734   H211 MNO 58 
MNO H212 2H21 H 0 0 N N N 32.753 60.886 10.430 4.638  -2.972 1.293   H212 MNO 59 
MNO H221 1H22 H 0 0 N N N 32.755 63.307 10.711 3.472  -1.912 -0.904  H221 MNO 60 
MNO H222 2H22 H 0 0 N N N 31.635 63.266 9.490  4.217  -0.822 0.304   H222 MNO 61 
MNO HN3  HN3  H 0 1 N N N 36.133 62.390 6.151  1.141  -1.050 4.351   HN3  MNO 62 
MNO H241 1H24 H 0 0 N N N 35.996 61.997 2.578  0.436  -0.030 6.493   H241 MNO 63 
MNO H242 2H24 H 0 0 N N N 36.302 63.226 3.711  -0.033 1.686  6.453   H242 MNO 64 
MNO HN4  HN4  H 0 1 N N N 33.271 62.835 1.320  -2.201 0.182  7.003   HN4  MNO 65 
MNO H26  H26  H 0 1 N N N 33.785 61.771 4.343  0.755  1.848  4.108   H26  MNO 66 
MNO H151 1H15 H 0 0 N N N 29.734 61.320 2.890  -4.261 -2.145 3.935   H151 MNO 67 
MNO H152 2H15 H 0 0 N N N 30.237 62.460 1.525  -2.603 -1.551 3.675   H152 MNO 68 
MNO H153 3H15 H 0 0 N N N 30.925 60.917 1.536  -2.980 -2.545 5.104   H153 MNO 69 
MNO H27  H27  H 0 1 N N N 36.423 59.907 4.470  2.506  2.287  5.984   H27  MNO 70 
# 
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 
MNO C1  C2   DOUB Y N 1  
MNO C1  C6   SING Y N 2  
MNO C1  H1   SING N N 3  
MNO C2  C3   SING Y N 4  
MNO C2  C11  SING N N 5  
MNO C3  C4   DOUB Y N 6  
MNO C3  H3   SING N N 7  
MNO C4  C5   SING Y N 8  
MNO C4  H4   SING N N 9  
MNO C5  C6   DOUB Y N 10 
MNO C5  C10  SING Y N 11 
MNO C6  C7   SING Y N 12 
MNO C7  C8   DOUB Y N 13 
MNO C7  H7   SING N N 14 
MNO C8  C9   SING Y N 15 
MNO C8  H8   SING N N 16 
MNO C9  C10  DOUB Y N 17 
MNO C9  H9   SING N N 18 
MNO C10 H10  SING N N 19 
MNO C11 O1   DOUB N N 20 
MNO C11 N1   SING N N 21 
MNO N1  C12  SING N N 22 
MNO N1  HN1  SING N N 23 
MNO C12 C13  SING N N 24 
MNO C12 C14  SING N N 25 
MNO C12 H12  SING N N 26 
MNO C13 O2   DOUB N N 27 
MNO C13 N2   SING N N 28 
MNO C14 C16  SING N N 29 
MNO C14 C17  SING N N 30 
MNO C14 H14  SING N N 31 
MNO C16 H161 SING N N 32 
MNO C16 H162 SING N N 33 
MNO C16 H163 SING N N 34 
MNO C17 H171 SING N N 35 
MNO C17 H172 SING N N 36 
MNO C17 H173 SING N N 37 
MNO N2  C18  SING N N 38 
MNO N2  C22  SING N N 39 
MNO C18 C19  SING N N 40 
MNO C18 C20  SING N N 41 
MNO C18 H18  SING N N 42 
MNO C19 O3   DOUB N N 43 
MNO C19 N3   SING N N 44 
MNO C20 C21  SING N N 45 
MNO C20 H201 SING N N 46 
MNO C20 H202 SING N N 47 
MNO C21 C22  SING N N 48 
MNO C21 H211 SING N N 49 
MNO C21 H212 SING N N 50 
MNO C22 H221 SING N N 51 
MNO C22 H222 SING N N 52 
MNO N3  C26  SING N N 53 
MNO N3  HN3  SING N N 54 
MNO C24 C25  SING N N 55 
MNO C24 C26  SING N N 56 
MNO C24 H241 SING N N 57 
MNO C24 H242 SING N N 58 
MNO C25 N4   SING N N 59 
MNO C25 O5   DOUB N N 60 
MNO N4  S1   SING N N 61 
MNO N4  HN4  SING N N 62 
MNO C26 C27  SING N N 63 
MNO C26 H26  SING N N 64 
MNO S1  O4   DOUB N N 65 
MNO S1  O7   DOUB N N 66 
MNO S1  C15  SING N N 67 
MNO C15 H151 SING N N 68 
MNO C15 H152 SING N N 69 
MNO C15 H153 SING N N 70 
MNO O6  C27  DOUB N N 71 
MNO C27 H27  SING N N 72 
# 
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 
MNO SMILES           ACDLabs              10.04 O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(=O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3 
MNO InChI            InChI                1.02b 
InChI=1/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1/f/h27-29H 
MNO InChIKey         InChI                1.02b IGFYXXJBAZZOHF-KFIWMNMKDJ 
MNO SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C=O 
MNO SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH]3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O 
MNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2 
MNO SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2 
# 
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 
MNO "SYSTEMATIC NAME" ACDLabs              10.04 N-(naphthalen-2-ylcarbonyl)-L-valyl-N-{(1S)-1-formyl-3-[(methylsulfonyl)amino]-3-oxopropyl}-L-prolinamide                                      
MNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[(2S)-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-N-[(2S)-4-(methylsulfonylamino)-1,4-dioxo-butan-2-yl]pyrrolidine-2-carboxamide 
# 
