data_4LL
# 
_chem_comp.id                                    4LL 
_chem_comp.name                                  "2-(butylamino)quinolin-8-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-20 
_chem_comp.pdbx_modified_date                    2012-08-31 
_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                        216.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4LL 
_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        3KQ2 
_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 
4LL C01  C01  C 0 1 N N N 19.832 -29.546 29.358 6.650  0.452  0.001  C01  4LL 1  
4LL C02  C02  C 0 1 N N N 18.934 -30.768 29.107 5.380  -0.402 -0.004 C02  4LL 2  
4LL C03  C03  C 0 1 N N N 19.227 -31.329 27.704 4.152  0.511  0.004  C03  4LL 3  
4LL C04  C04  C 0 1 N N N 18.740 -32.787 27.627 2.883  -0.343 -0.001 C04  4LL 4  
4LL N05  N05  N 0 1 N N N 19.859 -33.676 27.324 1.706  0.530  0.007  N05  4LL 5  
4LL C06  C06  C 0 1 Y N N 20.339 -34.613 28.331 0.433  -0.021 0.004  C06  4LL 6  
4LL N07  N07  N 0 1 Y N N 20.623 -34.136 29.724 -0.614 0.778  0.012  N07  4LL 7  
4LL C08  C08  C 0 1 Y N N 21.099 -35.110 30.780 -1.859 0.290  0.009  C08  4LL 8  
4LL C09  C09  C 0 1 Y N N 21.293 -36.590 30.419 -2.070 -1.109 -0.002 C09  4LL 9  
4LL C10  C10  C 0 1 Y N N 21.784 -37.583 31.498 -3.380 -1.614 -0.006 C10  4LL 10 
4LL C11  C11  C 0 1 Y N N 22.071 -37.094 32.928 -4.436 -0.754 0.002  C11  4LL 11 
4LL C12  C12  C 0 1 Y N N 21.875 -35.611 33.286 -4.236 0.624  0.012  C12  4LL 12 
4LL C13  C13  C 0 1 Y N N 21.388 -34.618 32.210 -2.976 1.151  0.017  C13  4LL 13 
4LL O14  O14  O 0 1 N N N 21.208 -33.264 32.527 -2.800 2.499  0.028  O14  4LL 14 
4LL C15  C15  C 0 1 Y N N 21.007 -37.070 29.014 -0.954 -1.971 -0.010 C15  4LL 15 
4LL C16  C16  C 0 1 Y N N 20.532 -36.105 27.965 0.290  -1.416 -0.013 C16  4LL 16 
4LL H01  H01  H 0 1 N N N 19.628 -29.140 30.360 6.663  1.089  -0.884 H01  4LL 17 
4LL H01A H01A H 0 0 N N N 20.888 -29.848 29.293 6.666  1.074  0.896  H01A 4LL 18 
4LL H01B H01B H 0 0 N N N 19.623 -28.776 28.601 7.525  -0.197 -0.005 H01B 4LL 19 
4LL H02  H02  H 0 1 N N N 19.141 -31.539 29.863 5.365  -1.023 -0.899 H02  4LL 20 
4LL H02A H02A H 0 0 N N N 17.877 -30.469 29.171 5.367  -1.038 0.881  H02A 4LL 21 
4LL H03  H03  H 0 1 N N N 18.701 -30.725 26.950 4.168  1.133  0.899  H03  4LL 22 
4LL H03A H03A H 0 0 N N N 20.310 -31.292 27.512 4.166  1.147  -0.881 H03A 4LL 23 
4LL H04  H04  H 0 1 N N N 18.300 -33.074 28.594 2.867  -0.965 -0.896 H04  4LL 24 
4LL H04A H04A H 0 0 N N N 17.982 -32.875 26.834 2.869  -0.980 0.884  H04A 4LL 25 
4LL HN05 HN05 H 0 0 N N N 19.569 -34.231 26.545 1.818  1.493  0.015  HN05 4LL 26 
4LL H10  H10  H 0 1 N N N 21.926 -38.624 31.247 -3.550 -2.681 -0.014 H10  4LL 27 
4LL H11  H11  H 0 1 N N N 22.410 -37.791 33.680 -5.442 -1.146 -0.001 H11  4LL 28 
4LL H12  H12  H 0 1 N N N 22.078 -35.265 34.289 -5.090 1.285  0.017  H12  4LL 29 
4LL HO14 HO14 H 0 0 N N N 21.426 -33.120 33.440 -2.749 2.896  -0.852 HO14 4LL 30 
4LL H15  H15  H 0 1 N N N 21.145 -38.111 28.763 -1.082 -3.043 -0.018 H15  4LL 31 
4LL H16  H16  H 0 1 N N N 20.327 -36.450 26.962 1.165  -2.049 -0.023 H16  4LL 32 
# 
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 
4LL C02 C01  SING N N 1  
4LL C01 H01  SING N N 2  
4LL C01 H01A SING N N 3  
4LL C01 H01B SING N N 4  
4LL C03 C02  SING N N 5  
4LL C02 H02  SING N N 6  
4LL C02 H02A SING N N 7  
4LL C04 C03  SING N N 8  
4LL C03 H03  SING N N 9  
4LL C03 H03A SING N N 10 
4LL N05 C04  SING N N 11 
4LL C04 H04  SING N N 12 
4LL C04 H04A SING N N 13 
4LL N05 C06  SING N N 14 
4LL N05 HN05 SING N N 15 
4LL C16 C06  DOUB Y N 16 
4LL C06 N07  SING Y N 17 
4LL N07 C08  DOUB Y N 18 
4LL C09 C08  SING Y N 19 
4LL C08 C13  SING Y N 20 
4LL C15 C09  DOUB Y N 21 
4LL C09 C10  SING Y N 22 
4LL C10 C11  DOUB Y N 23 
4LL C10 H10  SING N N 24 
4LL C11 C12  SING Y N 25 
4LL C11 H11  SING N N 26 
4LL C13 C12  DOUB Y N 27 
4LL C12 H12  SING N N 28 
4LL C13 O14  SING N N 29 
4LL O14 HO14 SING N N 30 
4LL C16 C15  SING Y N 31 
4LL C15 H15  SING N N 32 
4LL C16 H16  SING N N 33 
# 
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 
4LL SMILES_CANONICAL CACTVS               3.352 "CCCCNc1ccc2cccc(O)c2n1"                                                                          
4LL SMILES           CACTVS               3.352 "CCCCNc1ccc2cccc(O)c2n1"                                                                          
4LL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCNc1ccc2cccc(c2n1)O"                                                                          
4LL SMILES           "OpenEye OEToolkits" 1.7.0 "CCCCNc1ccc2cccc(c2n1)O"                                                                          
4LL InChI            InChI                1.03  "InChI=1S/C13H16N2O/c1-2-3-9-14-12-8-7-10-5-4-6-11(16)13(10)15-12/h4-8,16H,2-3,9H2,1H3,(H,14,15)" 
4LL InChIKey         InChI                1.03  JEHFWPXGFVJHCI-UHFFFAOYSA-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 
4LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-(butylamino)quinolin-8-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4LL "Create component"     2009-11-20 RCSB 
4LL "Modify aromatic_flag" 2011-06-04 RCSB 
4LL "Modify descriptor"    2011-06-04 RCSB 
4LL "Initial release"      2012-08-31 RCSB 
#