data_MF2
# 
_chem_comp.id                                    MF2 
_chem_comp.name                                  CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H30 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MF268 
_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                        270.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MF2 
_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        1OCE 
_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 
MF2 C2   C2   C 0 1 N N N 1.081  63.548 71.660 0.871  -0.176 3.696  C2   MF2 1  
MF2 C3   C3   C 0 1 N N S -0.436 63.570 72.015 1.496  0.204  5.039  C3   MF2 2  
MF2 O4   O4   O 0 1 N N N -0.746 62.395 72.832 0.686  -0.291 6.104  O4   MF2 3  
MF2 C7   C7   C 0 1 N N N -0.870 59.974 73.060 -1.463 -0.072 7.182  C7   MF2 4  
MF2 C8   C8   C 0 1 N N N -0.808 64.856 72.812 2.896  -0.404 5.139  C8   MF2 5  
MF2 C9   C9   C 0 1 N N N 2.823  62.313 70.452 -1.057 -0.072 2.346  C9   MF2 6  
MF2 C10  C10  C 0 1 N N N 3.010  62.903 69.016 -0.256 0.389  1.127  C10  MF2 7  
MF2 C11  C11  C 0 1 N N N 3.354  64.439 69.030 -0.895 -0.169 -0.145 C11  MF2 8  
MF2 C12  C12  C 0 1 N N N 4.552  64.796 68.084 -0.093 0.293  -1.363 C12  MF2 9  
MF2 C13  C13  C 0 1 N N N 4.091  65.575 66.803 -0.732 -0.266 -2.636 C13  MF2 10 
MF2 C14  C14  C 0 1 N N N 3.377  64.653 65.749 0.068  0.196  -3.854 C14  MF2 11 
MF2 C15  C15  C 0 1 N N N 4.014  64.776 64.337 -0.570 -0.362 -5.127 C15  MF2 12 
MF2 C16  C16  C 0 1 N N N 4.294  63.385 63.716 0.231  0.100  -6.346 C16  MF2 13 
MF2 N1   N1   N 0 1 N N N 1.399  62.286 70.923 -0.444 0.463  3.568  N1   MF2 14 
MF2 C5   C5   C 0 1 N N R -0.452 61.154 72.143 -0.578 0.362  6.011  C5   MF2 15 
MF2 C6   C6   C 0 1 N N N 1.074  61.110 71.789 -1.257 -0.014 4.694  C6   MF2 16 
MF2 N17  N17  N 0 1 N N N 5.448  63.418 62.812 -0.380 -0.435 -7.565 N17  MF2 17 
MF2 C18  C18  C 0 1 N N N 5.284  63.234 61.410 0.158  -0.156 -8.768 C18  MF2 18 
MF2 O19  O19  O 0 1 N N N 4.212  62.873 60.954 1.150  0.537  -8.842 O19  MF2 19 
MF2 H21  1H2  H 0 1 N N N 1.396  64.457 71.096 0.754  -1.259 3.644  H21  MF2 20 
MF2 H22  2H2  H 0 1 N N N 1.727  63.686 72.558 1.518  0.158  2.886  H22  MF2 21 
MF2 H3   H3   H 0 1 N N N -1.024 63.560 71.068 1.567  1.289  5.111  H3   MF2 22 
MF2 H71  1H7  H 0 1 N N N -0.643 59.019 72.530 -0.981 0.197  8.121  H71  MF2 23 
MF2 H72  2H7  H 0 1 N N N -0.397 60.026 74.068 -2.429 0.428  7.112  H72  MF2 24 
MF2 H73  3H7  H 0 1 N N N -1.933 60.041 73.386 -1.609 -1.151 7.145  H73  MF2 25 
MF2 H81  1H8  H 0 1 N N N -1.893 64.871 73.066 3.343  -0.133 6.096  H81  MF2 26 
MF2 H82  2H8  H 0 1 N N N -0.172 64.974 73.720 2.827  -1.489 5.065  H82  MF2 27 
MF2 H83  3H8  H 0 1 N N N -0.500 65.779 72.267 3.517  -0.024 4.328  H83  MF2 28 
MF2 H91  1H9  H 0 1 N N N 3.275  61.296 70.518 -1.058 -1.162 2.388  H91  MF2 29 
MF2 H92  2H9  H 0 1 N N N 3.466  62.855 71.183 -2.083 0.288  2.265  H92  MF2 30 
MF2 H101 1H10 H 0 0 N N N 3.774  62.327 68.443 -0.255 1.478  1.085  H101 MF2 31 
MF2 H102 2H10 H 0 0 N N N 2.116  62.699 68.380 0.768  0.028  1.208  H102 MF2 32 
MF2 H111 1H11 H 0 0 N N N 2.455  65.053 68.788 -0.896 -1.258 -0.103 H111 MF2 33 
MF2 H112 2H11 H 0 0 N N N 3.542  64.798 70.068 -1.920 0.191  -0.226 H112 MF2 34 
MF2 H121 1H12 H 0 0 N N N 5.343  65.357 68.632 -0.092 1.382  -1.405 H121 MF2 35 
MF2 H122 2H12 H 0 0 N N N 5.134  63.885 67.812 0.931  -0.068 -1.282 H122 MF2 36 
MF2 H131 1H13 H 0 0 N N N 3.445  66.442 67.075 -0.733 -1.355 -2.594 H131 MF2 37 
MF2 H132 2H13 H 0 0 N N N 4.945  66.121 66.340 -1.758 0.095  -2.717 H132 MF2 38 
MF2 H141 1H14 H 0 0 N N N 3.354  63.591 66.090 0.069  1.285  -3.897 H141 MF2 39 
MF2 H142 2H14 H 0 0 N N N 2.280  64.851 65.715 1.093  -0.164 -3.774 H142 MF2 40 
MF2 H151 1H15 H 0 0 N N N 3.389  65.405 63.661 -0.571 -1.451 -5.085 H151 MF2 41 
MF2 H152 2H15 H 0 0 N N N 4.934  65.405 64.358 -1.595 -0.001 -5.208 H152 MF2 42 
MF2 H161 1H16 H 0 0 N N N 4.416  62.605 64.503 0.232  1.189  -6.388 H161 MF2 43 
MF2 H162 2H16 H 0 0 N N N 3.389  62.977 63.206 1.256  -0.261 -6.265 H162 MF2 44 
MF2 H5   H5   H 0 1 N N N -1.022 61.077 71.187 -0.432 1.441  6.048  H5   MF2 45 
MF2 H61  1H6  H 0 1 N N N 1.376  60.142 71.325 -1.358 -1.098 4.634  H61  MF2 46 
MF2 H62  2H6  H 0 1 N N N 1.721  61.055 72.695 -2.245 0.444  4.649  H62  MF2 47 
MF2 HNH  HNH  H 0 1 N N N 6.391  63.573 63.168 -1.173 -0.990 -7.506 HNH  MF2 48 
MF2 H18  H18  H 0 1 N N N 6.040  63.381 60.621 -0.292 -0.551 -9.666 H18  MF2 49 
# 
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 
MF2 C2  C3   SING N N 1  
MF2 C2  N1   SING N N 2  
MF2 C2  H21  SING N N 3  
MF2 C2  H22  SING N N 4  
MF2 C3  O4   SING N N 5  
MF2 C3  C8   SING N N 6  
MF2 C3  H3   SING N N 7  
MF2 O4  C5   SING N N 8  
MF2 C7  C5   SING N N 9  
MF2 C7  H71  SING N N 10 
MF2 C7  H72  SING N N 11 
MF2 C7  H73  SING N N 12 
MF2 C8  H81  SING N N 13 
MF2 C8  H82  SING N N 14 
MF2 C8  H83  SING N N 15 
MF2 C9  C10  SING N N 16 
MF2 C9  N1   SING N N 17 
MF2 C9  H91  SING N N 18 
MF2 C9  H92  SING N N 19 
MF2 C10 C11  SING N N 20 
MF2 C10 H101 SING N N 21 
MF2 C10 H102 SING N N 22 
MF2 C11 C12  SING N N 23 
MF2 C11 H111 SING N N 24 
MF2 C11 H112 SING N N 25 
MF2 C12 C13  SING N N 26 
MF2 C12 H121 SING N N 27 
MF2 C12 H122 SING N N 28 
MF2 C13 C14  SING N N 29 
MF2 C13 H131 SING N N 30 
MF2 C13 H132 SING N N 31 
MF2 C14 C15  SING N N 32 
MF2 C14 H141 SING N N 33 
MF2 C14 H142 SING N N 34 
MF2 C15 C16  SING N N 35 
MF2 C15 H151 SING N N 36 
MF2 C15 H152 SING N N 37 
MF2 C16 N17  SING N N 38 
MF2 C16 H161 SING N N 39 
MF2 C16 H162 SING N N 40 
MF2 N1  C6   SING N N 41 
MF2 C5  C6   SING N N 42 
MF2 C5  H5   SING N N 43 
MF2 C6  H61  SING N N 44 
MF2 C6  H62  SING N N 45 
MF2 N17 C18  SING N N 46 
MF2 N17 HNH  SING N N 47 
MF2 C18 O19  DOUB N N 48 
MF2 C18 H18  SING N N 49 
# 
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 
MF2 SMILES           ACDLabs              10.04 O=CNCCCCCCCCN1CC(OC(C)C1)C                                                                                            
MF2 InChI            InChI                1.02b InChI=1/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+/f/h16H 
MF2 InChIKey         InChI                1.02b UXVBAZRPAJEAHR-HIQDMIDBDP                                                                                             
MF2 SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CN(CCCCCCCCNC=O)C[C@H](C)O1                                                                                   
MF2 SMILES           CACTVS               3.341 C[CH]1CN(CCCCCCCCNC=O)C[CH](C)O1                                                                                      
MF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CN(C[C@@H](O1)C)CCCCCCCCNC=O                                                                                  
MF2 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CN(CC(O1)C)CCCCCCCCNC=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 
MF2 "SYSTEMATIC NAME" ACDLabs              10.04 N-{8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}formamide   
MF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl]methanamide 
# 
