data_RO9
# 
_chem_comp.id                                    RO9 
_chem_comp.name                                  "1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-09 
_chem_comp.pdbx_modified_date                    2014-01-31 
_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                        330.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RO9 
_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        3W10 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
RO9 C5  C5  C 0 1 Y N N 8.432 -36.192 -3.531 -1.687 1.614  0.177  C5  RO9 1  
RO9 C6  C6  C 0 1 Y N N 8.956 -36.991 -2.519 -1.153 2.888  0.165  C6  RO9 2  
RO9 C10 C10 C 0 1 Y N N 8.519 -41.181 -2.750 2.981  3.231  -0.303 C10 RO9 3  
RO9 C15 C15 C 0 1 Y N N 5.758 -39.362 -5.595 2.379  -0.785 0.431  C15 RO9 4  
RO9 C14 C14 C 0 1 Y N N 4.989 -39.813 -6.661 3.117  -1.948 0.288  C14 RO9 5  
RO9 C12 C12 C 0 1 Y N N 9.317 -39.208 -1.614 0.853  4.296  -0.011 C12 RO9 6  
RO9 N17 N17 N 0 1 N N N 8.560 -34.851 -3.456 -3.062 1.457  0.334  N17 RO9 7  
RO9 C11 C11 C 0 1 Y N N 9.170 -40.602 -1.683 2.205  4.379  -0.163 C11 RO9 8  
RO9 C8  C8  C 0 1 Y N N 8.136 -38.949 -3.664 1.027  1.867  -0.137 C8  RO9 9  
RO9 C21 C21 C 0 1 Y N N 7.658 -33.061 -6.251 -3.848 -2.027 0.048  C21 RO9 10 
RO9 C23 C23 C 0 1 N N N 7.144 -32.771 -7.676 -3.545 -3.496 -0.102 C23 RO9 11 
RO9 C22 C22 C 0 1 Y N N 7.779 -34.267 -5.680 -2.938 -1.028 0.104  C22 RO9 12 
RO9 N20 N20 N 0 1 Y N N 8.054 -32.102 -5.415 -5.076 -1.475 0.145  N20 RO9 13 
RO9 N19 N19 N 0 1 Y N N 8.408 -32.698 -4.321 -4.919 -0.088 0.265  N19 RO9 14 
RO9 C18 C18 C 0 1 Y N N 8.257 -34.013 -4.459 -3.635 0.183  0.240  C18 RO9 15 
RO9 N4  N4  N 0 1 Y N N 7.783 -36.779 -4.537 -0.923 0.535  0.036  N4  RO9 16 
RO9 C7  C7  C 0 1 Y N N 8.815 -38.374 -2.606 0.236  3.037  0.005  C7  RO9 17 
RO9 C9  C9  C 0 1 Y N N 8.003 -40.343 -3.729 2.413  1.992  -0.297 C9  RO9 18 
RO9 C3  C3  C 0 1 Y N N 7.612 -38.105 -4.649 0.387  0.607  -0.118 C3  RO9 19 
RO9 C16 C16 C 0 1 Y N N 6.887 -38.562 -5.771 1.184  -0.632 -0.271 C16 RO9 20 
RO9 C29 C29 C 0 1 Y N N 7.245 -38.164 -7.052 0.742  -1.648 -1.117 C29 RO9 21 
RO9 C32 C32 C 0 1 Y N N 6.490 -38.591 -8.121 1.487  -2.802 -1.257 C32 RO9 22 
RO9 C43 C43 C 0 1 Y N N 5.372 -39.407 -7.926 2.669  -2.955 -0.557 C43 RO9 23 
RO9 O24 O24 O 0 1 N N N 3.897 -40.625 -6.439 4.280  -2.104 0.974  O24 RO9 24 
RO9 C25 C25 C 0 1 N N N 3.351 -41.384 -7.536 4.989  -3.329 0.778  C25 RO9 25 
RO9 H1  H1  H 0 1 N N N 9.465 -36.545 -1.678 -1.789 3.753  0.276  H1  RO9 26 
RO9 H2  H2  H 0 1 N N N 8.413 -42.253 -2.823 4.051  3.324  -0.422 H2  RO9 27 
RO9 H3  H3  H 0 1 N N N 5.471 -39.642 -4.592 2.726  -0.001 1.087  H3  RO9 28 
RO9 H4  H4  H 0 1 N N N 9.832 -38.773 -0.770 0.262  5.194  0.097  H4  RO9 29 
RO9 H5  H5  H 0 1 N N N 8.901 -34.458 -2.602 -3.621 2.229  0.509  H5  RO9 30 
RO9 H6  H6  H 0 1 N N N 9.569 -41.224 -0.896 2.681  5.348  -0.176 H6  RO9 31 
RO9 H7  H7  H 0 1 N N N 6.054 -32.624 -7.650 -3.430 -3.946 0.884  H7  RO9 32 
RO9 H8  H8  H 0 1 N N N 7.628 -31.862 -8.062 -4.365 -3.984 -0.630 H8  RO9 33 
RO9 H9  H9  H 0 1 N N N 7.384 -33.621 -8.332 -2.622 -3.621 -0.668 H9  RO9 34 
RO9 H10 H10 H 0 1 N N N 7.543 -35.229 -6.111 -1.865 -1.142 0.053  H10 RO9 35 
RO9 H11 H11 H 0 1 N N N 8.074 -31.119 -5.596 -5.919 -1.954 0.134  H11 RO9 36 
RO9 H12 H12 H 0 1 N N N 7.482 -40.779 -4.568 3.029  1.111  -0.407 H12 RO9 37 
RO9 H13 H13 H 0 1 N N N 8.104 -37.528 -7.208 -0.184 -1.534 -1.662 H13 RO9 38 
RO9 H14 H14 H 0 1 N N N 6.765 -38.292 -9.122 1.143  -3.588 -1.913 H14 RO9 39 
RO9 H15 H15 H 0 1 N N N 4.795 -39.727 -8.781 3.248  -3.859 -0.671 H15 RO9 40 
RO9 H16 H16 H 0 1 N N N 2.491 -41.972 -7.184 4.358  -4.166 1.077  H16 RO9 41 
RO9 H17 H17 H 0 1 N N N 3.025 -40.697 -8.331 5.254  -3.431 -0.275 H17 RO9 42 
RO9 H18 H18 H 0 1 N N N 4.121 -42.062 -7.932 5.897  -3.323 1.382  H18 RO9 43 
# 
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 
RO9 C32 C43 DOUB Y N 1  
RO9 C32 C29 SING Y N 2  
RO9 C43 C14 SING Y N 3  
RO9 C23 C21 SING N N 4  
RO9 C25 O24 SING N N 5  
RO9 C29 C16 DOUB Y N 6  
RO9 C14 O24 SING N N 7  
RO9 C14 C15 DOUB Y N 8  
RO9 C21 C22 DOUB Y N 9  
RO9 C21 N20 SING Y N 10 
RO9 C16 C15 SING Y N 11 
RO9 C16 C3  SING N N 12 
RO9 C22 C18 SING Y N 13 
RO9 N20 N19 SING Y N 14 
RO9 C3  N4  DOUB Y N 15 
RO9 C3  C8  SING Y N 16 
RO9 N4  C5  SING Y N 17 
RO9 C18 N19 DOUB Y N 18 
RO9 C18 N17 SING N N 19 
RO9 C9  C8  DOUB Y N 20 
RO9 C9  C10 SING Y N 21 
RO9 C8  C7  SING Y N 22 
RO9 C5  N17 SING N N 23 
RO9 C5  C6  DOUB Y N 24 
RO9 C10 C11 DOUB Y N 25 
RO9 C7  C6  SING Y N 26 
RO9 C7  C12 DOUB Y N 27 
RO9 C11 C12 SING Y N 28 
RO9 C6  H1  SING N N 29 
RO9 C10 H2  SING N N 30 
RO9 C15 H3  SING N N 31 
RO9 C12 H4  SING N N 32 
RO9 N17 H5  SING N N 33 
RO9 C11 H6  SING N N 34 
RO9 C23 H7  SING N N 35 
RO9 C23 H8  SING N N 36 
RO9 C23 H9  SING N N 37 
RO9 C22 H10 SING N N 38 
RO9 N20 H11 SING N N 39 
RO9 C9  H12 SING N N 40 
RO9 C29 H13 SING N N 41 
RO9 C32 H14 SING N N 42 
RO9 C43 H15 SING N N 43 
RO9 C25 H16 SING N N 44 
RO9 C25 H17 SING N N 45 
RO9 C25 H18 SING N N 46 
# 
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 
RO9 SMILES           ACDLabs              12.01 "n2c(c1cccc(OC)c1)c4c(cc2Nc3nnc(c3)C)cccc4"                                                                                       
RO9 InChI            InChI                1.03  "InChI=1S/C20H18N4O/c1-13-10-19(24-23-13)21-18-12-14-6-3-4-9-17(14)20(22-18)15-7-5-8-16(11-15)25-2/h3-12H,1-2H3,(H2,21,22,23,24)" 
RO9 InChIKey         InChI                1.03  IREPAVPIORVYOI-UHFFFAOYSA-N                                                                                                       
RO9 SMILES_CANONICAL CACTVS               3.370 "COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc24"                                                                                      
RO9 SMILES           CACTVS               3.370 "COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc24"                                                                                      
RO9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n[nH]1)Nc2cc3ccccc3c(n2)c4cccc(c4)OC"                                                                                      
RO9 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(n[nH]1)Nc2cc3ccccc3c(n2)c4cccc(c4)OC"                                                                                      
# 
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 
RO9 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine" 
RO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RO9 "Create component" 2013-06-09 PDBJ 
RO9 "Initial release"  2014-02-05 RCSB 
# 
