data_M1C
# 
_chem_comp.id                                    M1C 
_chem_comp.name                                  (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-25 
_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                        202.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M1C 
_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        1QXW 
_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 
M1C C13  C13  C 0 1 N N N 6.824  3.346 -6.809 0.353  0.677  -5.143 C13  M1C 1  
M1C C12  C12  C 0 1 N N N 7.688  4.306 -6.006 -0.648 -0.476 -5.063 C12  M1C 2  
M1C C11  C11  C 0 1 N N N 6.169  4.463 -5.998 -0.430 0.434  -3.852 C11  M1C 3  
M1C N3   N3   N 0 1 N N N 3.419  2.947 -1.214 -1.720 -0.052 1.019  N3   M1C 4  
M1C C2   C2   C 0 1 N N S 3.766  3.505 -2.518 -0.316 0.379  1.000  C2   M1C 5  
M1C C1   C1   C 0 1 N N N 5.064  4.286 -2.339 0.365  -0.155 -0.260 C1   M1C 6  
M1C C9   C9   C 0 1 N N N 5.598  4.887 -3.641 -0.351 0.389  -1.497 C9   M1C 7  
M1C N10  N10  N 0 1 N N N 5.614  3.955 -4.750 0.302  -0.123 -2.708 N10  M1C 8  
M1C O8   O8   O 0 1 N N N 6.053  3.439 -1.720 1.731  0.265  -0.278 O8   M1C 9  
M1C O14  O14  O 0 1 N N N 4.824  5.384 -1.473 0.306  -1.582 -0.265 O14  M1C 10 
M1C C4   C4   C 0 1 N N N 2.632  4.389 -3.060 0.401  -0.165 2.237  C4   M1C 11 
M1C C5   C5   C 0 1 N N N 1.371  3.600 -3.401 -0.280 0.369  3.499  C5   M1C 12 
M1C C6   C6   C 0 1 N N N 0.301  4.495 -4.034 0.436  -0.175 4.736  C6   M1C 13 
M1C C7   C7   C 0 1 N N N -0.863 3.685 -4.563 -0.244 0.358  5.997  C7   M1C 14 
M1C H131 1H13 H 0 0 N N N 6.788  3.022 -7.875 0.077  1.543  -5.745 H131 M1C 15 
M1C H132 2H13 H 0 0 N N N 6.712  2.237 -6.855 1.413  0.423  -5.143 H132 M1C 16 
M1C H121 1H12 H 0 0 N N N 8.471  4.191 -5.221 -0.247 -1.488 -5.010 H121 M1C 17 
M1C H122 2H12 H 0 0 N N N 8.547  4.976 -6.241 -1.584 -0.368 -5.611 H122 M1C 18 
M1C H11  H11  H 0 1 N N N 5.446  5.282 -6.220 -1.222 1.140  -3.604 H11  M1C 19 
M1C HN31 1HN3 H 0 0 N N N 2.551  2.424 -1.333 -1.713 -1.061 1.015  HN31 M1C 20 
M1C HN32 2HN3 H 0 0 N N N 3.364  3.651 -0.478 -2.099 0.231  1.910  HN32 M1C 21 
M1C H2   H2   H 0 1 N N N 3.909  2.696 -3.272 -0.270 1.468  1.004  H2   M1C 22 
M1C H91  1H9  H 0 1 N N N 5.031  5.808 -3.910 -0.306 1.478  -1.493 H91  M1C 23 
M1C H92  2H9  H 0 1 N N N 6.609  5.328 -3.484 -1.393 0.069  -1.483 H92  M1C 24 
M1C H10  H10  H 0 1 N N N 6.098  3.099 -4.477 1.227  0.280  -2.731 H10  M1C 25 
M1C HO8  HO8  H 0 1 N N N 6.861  3.925 -1.608 1.726  1.232  -0.274 HO8  M1C 26 
M1C H14  H14  H 0 1 N N N 5.632  5.870 -1.361 -0.630 -1.823 -0.253 H14  M1C 27 
M1C H41  1H4  H 0 1 N N N 2.402  5.219 -2.352 1.443  0.155  2.224  H41  M1C 28 
M1C H42  2H4  H 0 1 N N N 2.977  4.985 -3.936 0.356  -1.254 2.234  H42  M1C 29 
M1C H51  1H5  H 0 1 N N N 1.602  2.721 -4.047 -1.322 0.048  3.512  H51  M1C 30 
M1C H52  2H5  H 0 1 N N N 0.975  3.059 -2.509 -0.235 1.458  3.502  H52  M1C 31 
M1C H61  1H6  H 0 1 N N N -0.041 5.284 -3.324 1.478  0.145  4.722  H61  M1C 32 
M1C H62  2H6  H 0 1 N N N 0.734  5.149 -4.825 0.391  -1.264 4.732  H62  M1C 33 
M1C H71  1H7  H 0 1 N N N -1.641 4.336 -5.023 0.266  -0.029 6.878  H71  M1C 34 
M1C H72  2H7  H 0 1 N N N -0.520 2.896 -5.272 -0.199 1.448  6.001  H72  M1C 35 
M1C H73  3H7  H 0 1 N N N -1.296 3.030 -3.771 -1.286 0.038  6.010  H73  M1C 36 
# 
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 
M1C C13 C12  SING N N 1  
M1C C13 C11  SING N N 2  
M1C C13 H131 SING N N 3  
M1C C13 H132 SING N N 4  
M1C C12 C11  SING N N 5  
M1C C12 H121 SING N N 6  
M1C C12 H122 SING N N 7  
M1C C11 N10  SING N N 8  
M1C C11 H11  SING N N 9  
M1C N3  C2   SING N N 10 
M1C N3  HN31 SING N N 11 
M1C N3  HN32 SING N N 12 
M1C C2  C1   SING N N 13 
M1C C2  C4   SING N N 14 
M1C C2  H2   SING N N 15 
M1C C1  C9   SING N N 16 
M1C C1  O8   SING N N 17 
M1C C1  O14  SING N N 18 
M1C C9  N10  SING N N 19 
M1C C9  H91  SING N N 20 
M1C C9  H92  SING N N 21 
M1C N10 H10  SING N N 22 
M1C O8  HO8  SING N N 23 
M1C O14 H14  SING N N 24 
M1C C4  C5   SING N N 25 
M1C C4  H41  SING N N 26 
M1C C4  H42  SING N N 27 
M1C C5  C6   SING N N 28 
M1C C5  H51  SING N N 29 
M1C C5  H52  SING N N 30 
M1C C6  C7   SING N N 31 
M1C C6  H61  SING N N 32 
M1C C6  H62  SING N N 33 
M1C C7  H71  SING N N 34 
M1C C7  H72  SING N N 35 
M1C C7  H73  SING N N 36 
# 
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 
M1C SMILES           ACDLabs              10.04 OC(O)(C(N)CCCC)CNC1CC1                                                                    
M1C InChI            InChI                1.02b InChI=1/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1 
M1C InChIKey         InChI                1.02b AYBDGNNJGBFOBQ-VIFPVBQEBB                                                                 
M1C SMILES_CANONICAL CACTVS               3.341 CCCC[C@H](N)C(O)(O)CNC1CC1                                                                
M1C SMILES           CACTVS               3.341 CCCC[CH](N)C(O)(O)CNC1CC1                                                                 
M1C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@@H](C(CNC1CC1)(O)O)N                                                               
M1C SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(C(CNC1CC1)(O)O)N                                                                    
# 
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 
M1C "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol 
M1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol 
# 
