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                         "Fasudil; (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-26 
_chem_comp.pdbx_modified_date                    2020-05-27 
_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        Corina 
_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  -0.578 1.071  -1.546 O1   M77 1  
M77 S1   S1   S 0 1 N N N 27.186 25.792 8.408  -0.487 0.623  -0.201 S1   M77 2  
M77 O2   O2   O 0 1 N N N 27.986 26.050 7.228  -0.385 1.508  0.907  O2   M77 3  
M77 N4   N4   N 0 1 N N N 27.908 24.603 9.249  -1.825 -0.314 0.071  N4   M77 4  
M77 C22  C22  C 0 1 N N N 27.413 24.284 10.635 -2.271 -0.620 1.472  C22  M77 5  
M77 C21  C21  C 0 1 N N N 28.479 24.017 11.723 -3.544 0.081  1.677  C21  M77 6  
M77 N17  N17  N 0 1 N N N 29.722 24.850 11.475 -4.594 -0.283 0.728  N17  M77 7  
M77 C16  C16  C 0 1 N N N 30.646 24.175 10.464 -4.498 0.661  -0.355 C16  M77 8  
M77 C20  C20  C 0 1 N N N 30.329 24.574 9.012  -3.742 0.031  -1.551 C20  M77 9  
M77 C15  C15  C 0 1 N N N 29.021 23.890 8.577  -2.582 -0.843 -1.029 C15  M77 10 
M77 C5   C5   C 0 1 Y N N 25.724 24.881 7.965  0.918  -0.437 -0.123 C5   M77 11 
M77 C6   C6   C 0 1 Y N N 25.780 23.494 7.852  0.760  -1.789 -0.167 C6   M77 12 
M77 C7   C7   C 0 1 Y N N 24.613 22.733 7.517  1.861  -2.643 -0.106 C7   M77 13 
M77 C8   C8   C 0 1 Y N N 23.399 23.361 7.321  3.126  -2.152 -0.000 C8   M77 14 
M77 C9   C9   C 0 1 Y N N 23.333 24.772 7.413  3.328  -0.763 0.049  C9   M77 15 
M77 C10  C10  C 0 1 Y N N 24.482 25.539 7.734  2.207  0.105  -0.020 C10  M77 16 
M77 C11  C11  C 0 1 Y N N 24.312 26.951 7.804  2.436  1.492  0.025  C11  M77 17 
M77 C14  C14  C 0 1 Y N N 22.128 25.450 7.171  4.609  -0.199 0.157  C14  M77 18 
M77 N13  N13  N 0 1 Y N N 21.999 26.768 7.287  4.747  1.106  0.199  N13  M77 19 
M77 C12  C12  C 0 1 Y N N 23.092 27.528 7.580  3.719  1.940  0.125  C12  M77 20 
M77 H221 H221 H 0 0 N N N 26.821 25.148 10.971 -2.414 -1.694 1.590  H221 M77 21 
M77 H222 H222 H 0 0 N N N 26.801 23.374 10.555 -1.529 -0.262 2.185  H222 M77 22 
M77 H211 H211 H 0 0 N N N 28.062 24.280 12.706 -3.899 -0.134 2.685  H211 M77 23 
M77 H212 H212 H 0 0 N N N 28.752 22.951 11.704 -3.365 1.153  1.599  H212 M77 24 
M77 H17  H17  H 0 1 N N N 29.448 25.743 11.118 -4.470 -1.228 0.396  H17  M77 25 
M77 H161 H161 H 0 0 N N N 31.681 24.471 10.688 -5.500 0.950  -0.673 H161 M77 26 
M77 H162 H162 H 0 0 N N N 30.528 23.085 10.559 -3.961 1.547  -0.015 H162 M77 27 
M77 H201 H201 H 0 0 N N N 30.214 25.666 8.946  -4.430 -0.585 -2.131 H201 M77 28 
M77 H202 H202 H 0 0 N N N 31.150 24.254 8.354  -3.343 0.823  -2.186 H202 M77 29 
M77 H151 H151 H 0 0 N N N 29.029 22.831 8.874  -1.896 -1.020 -1.858 H151 M77 30 
M77 H152 H152 H 0 0 N N N 28.906 23.949 7.485  -2.993 -1.806 -0.726 H152 M77 31 
M77 H6   H6   H 0 1 N N N 26.717 22.984 8.019  -0.232 -2.207 -0.251 H6   M77 32 
M77 H7   H7   H 0 1 N N N 24.684 21.660 7.417  1.707  -3.711 -0.144 H7   M77 33 
M77 H8   H8   H 0 1 N N N 22.513 22.784 7.101  3.969  -2.825 0.047  H8   M77 34 
M77 H11  H11  H 0 1 N N N 25.160 27.577 8.038  1.612  2.189  -0.020 H11  M77 35 
M77 H14  H14  H 0 1 N N N 21.264 24.873 6.876  5.479  -0.837 0.207  H14  M77 36 
M77 H12  H12  H 0 1 N N N 22.993 28.602 7.636  3.902  3.003  0.159  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              12.01 "O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3"                                                                             
M77 InChI            InChI                1.03  "InChI=1S/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                1.03  NGOGFTYYXHNFQH-UHFFFAOYSA-N                                                                                    
M77 SMILES_CANONICAL CACTVS               3.370 "O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23"                                                                           
M77 SMILES           CACTVS               3.370 "O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23"                                                                           
M77 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3"                                                                           
M77 SMILES           "OpenEye OEToolkits" 1.7.2 "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              12.01 "5-(1,4-diazepan-1-ylsulfonyl)isoquinoline" 
M77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-(1,4-diazepan-1-ylsulfonyl)isoquinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M77 "Create component"  2003-08-26 RCSB 
M77 "Modify descriptor" 2011-06-04 RCSB 
M77 "Modify synonyms"   2011-09-26 RCSB 
M77 "Modify synonyms"   2020-05-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 M77 Fasudil                                  ? ? 
2 M77 "(5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE" ? ? 
# 
