data_M77
# 
_chem_comp.id                                    M77 
_chem_comp.name                                  5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-26 
_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                        291.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M77 
_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        1Q8W 
_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 
M77 O1   O1   O 0 1 N N N 26.994 26.954 9.283  1.373  -1.178 -0.484 O1   M77 1  
M77 S1   S1   S 0 1 N N N 27.186 25.792 8.408  0.656  0.048  -0.465 S1   M77 2  
M77 O2   O2   O 0 1 N N N 27.986 26.050 7.228  1.241  1.342  -0.413 O2   M77 3  
M77 N4   N4   N 0 1 N N N 27.908 24.603 9.249  -0.290 0.037  -1.824 N4   M77 4  
M77 C22  C22  C 0 1 N N N 27.413 24.284 10.635 -0.546 -1.186 -2.536 C22  M77 5  
M77 C21  C21  C 0 1 N N N 28.479 24.017 11.723 0.411  -1.566 -3.678 C21  M77 6  
M77 N17  N17  N 0 1 N N N 29.722 24.850 11.475 0.744  -0.386 -4.518 N17  M77 7  
M77 C16  C16  C 0 1 N N N 30.646 24.175 10.464 -0.462 0.394  -4.652 C16  M77 8  
M77 C20  C20  C 0 1 N N N 30.329 24.574 9.012  -0.276 1.533  -3.661 C20  M77 9  
M77 C15  C15  C 0 1 N N N 29.021 23.890 8.577  -0.903 1.310  -2.352 C15  M77 10 
M77 C5   C5   C 0 1 Y N N 25.724 24.881 7.965  -0.419 -0.047 0.926  C5   M77 11 
M77 C6   C6   C 0 1 Y N N 25.780 23.494 7.852  -1.764 -0.168 0.747  C6   M77 12 
M77 C7   C7   C 0 1 Y N N 24.613 22.733 7.517  -2.629 -0.245 1.837  C7   M77 13 
M77 C8   C8   C 0 1 Y N N 23.399 23.361 7.321  -2.158 -0.201 3.114  C8   M77 14 
M77 C9   C9   C 0 1 Y N N 23.333 24.772 7.413  -0.778 -0.077 3.337  C9   M77 15 
M77 C10  C10  C 0 1 Y N N 24.482 25.539 7.734  0.102  -0.005 2.226  C10  M77 16 
M77 C11  C11  C 0 1 Y N N 24.312 26.951 7.804  1.480  0.124  2.478  C11  M77 17 
M77 C14  C14  C 0 1 Y N N 22.128 25.450 7.171  -0.233 -0.027 4.631  C14  M77 18 
M77 N13  N13  N 0 1 Y N N 21.999 26.768 7.287  1.063  0.089  4.790  N13  M77 19 
M77 C12  C12  C 0 1 Y N N 23.092 27.528 7.580  1.908  0.164  3.770  C12  M77 20 
M77 H221 1H22 H 0 0 N N N 26.708 23.421 10.587 -0.539 -1.999 -1.811 H221 M77 21 
M77 H222 2H22 H 0 0 N N N 26.727 25.093 10.979 -1.552 -1.122 -2.951 H222 M77 22 
M77 H211 1H21 H 0 0 N N N 28.720 22.932 11.807 -0.058 -2.327 -4.301 H211 M77 23 
M77 H212 2H21 H 0 0 N N N 28.072 24.179 12.748 1.329  -1.972 -3.253 H212 M77 24 
M77 H17  H17  H 0 1 N N N 30.210 25.064 12.345 0.965  -0.738 -5.438 H17  M77 25 
M77 H161 1H16 H 0 0 N N N 30.632 23.067 10.587 -1.335 -0.203 -4.389 H161 M77 26 
M77 H162 2H16 H 0 0 N N N 31.716 24.370 10.708 -0.554 0.782  -5.667 H162 M77 27 
M77 H201 1H20 H 0 0 N N N 31.174 24.355 8.318  -0.696 2.440  -4.095 H201 M77 28 
M77 H202 2H20 H 0 0 N N N 30.296 25.680 8.874  0.791  1.689  -3.510 H202 M77 29 
M77 H151 1H15 H 0 0 N N N 28.902 23.840 7.470  -1.981 1.192  -2.465 H151 M77 30 
M77 H152 2H15 H 0 0 N N N 29.017 22.792 8.772  -0.682 2.141  -1.682 H152 M77 31 
M77 H6   H6   H 0 1 N N N 26.749 22.998 8.028  -2.166 -0.205 -0.253 H6   M77 32 
M77 H7   H7   H 0 1 N N N 24.650 21.636 7.407  -3.692 -0.340 1.666  H7   M77 33 
M77 H8   H8   H 0 1 N N N 22.507 22.752 7.097  -2.841 -0.261 3.948  H8   M77 34 
M77 H11  H11  H 0 1 N N N 25.155 27.622 8.040  2.186  0.187  1.662  H11  M77 35 
M77 H14  H14  H 0 1 N N N 21.217 24.908 6.868  -0.881 -0.083 5.493  H14  M77 36 
M77 H12  H12  H 0 1 N N N 22.988 28.625 7.637  2.965  0.259  3.970  H12  M77 37 
# 
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 
M77 O1  S1   DOUB N N 1  
M77 S1  O2   DOUB N N 2  
M77 S1  N4   SING N N 3  
M77 S1  C5   SING N N 4  
M77 N4  C22  SING N N 5  
M77 N4  C15  SING N N 6  
M77 C22 C21  SING N N 7  
M77 C22 H221 SING N N 8  
M77 C22 H222 SING N N 9  
M77 C21 N17  SING N N 10 
M77 C21 H211 SING N N 11 
M77 C21 H212 SING N N 12 
M77 N17 C16  SING N N 13 
M77 N17 H17  SING N N 14 
M77 C16 C20  SING N N 15 
M77 C16 H161 SING N N 16 
M77 C16 H162 SING N N 17 
M77 C20 C15  SING N N 18 
M77 C20 H201 SING N N 19 
M77 C20 H202 SING N N 20 
M77 C15 H151 SING N N 21 
M77 C15 H152 SING N N 22 
M77 C5  C6   DOUB Y N 23 
M77 C5  C10  SING Y N 24 
M77 C6  C7   SING Y N 25 
M77 C6  H6   SING N N 26 
M77 C7  C8   DOUB Y N 27 
M77 C7  H7   SING N N 28 
M77 C8  C9   SING Y N 29 
M77 C8  H8   SING N N 30 
M77 C9  C10  DOUB Y N 31 
M77 C9  C14  SING Y N 32 
M77 C10 C11  SING Y N 33 
M77 C11 C12  DOUB Y N 34 
M77 C11 H11  SING N N 35 
M77 C14 N13  DOUB Y N 36 
M77 C14 H14  SING N N 37 
M77 N13 C12  SING Y N 38 
M77 C12 H12  SING N N 39 
# 
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 
M77 SMILES           ACDLabs              10.04 O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3                                                                            
M77 InChI            InChI                1.02b InChI=1/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 
M77 InChIKey         InChI                1.02b NGOGFTYYXHNFQH-UHFFFAOYAP                                                                                   
M77 SMILES_CANONICAL CACTVS               3.341 O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23                                                                          
M77 SMILES           CACTVS               3.341 O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23                                                                          
M77 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3                                                                          
M77 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3                                                                          
# 
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 
M77 "SYSTEMATIC NAME" ACDLabs              10.04 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline 
M77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline 
# 
