data_J1J
# 
_chem_comp.id                                    J1J 
_chem_comp.name                                  "N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-20 
_chem_comp.pdbx_modified_date                    2016-01-15 
_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                        478.544 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J1J 
_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        4D76 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
J1J C25  C25  C 0 1 N N N -55.471 26.588 -9.378  2.065   -0.237 -0.363 C25  J1J 1  
J1J O26  O26  O 0 1 N N N -56.271 25.712 -9.679  2.079   -1.256 -1.026 O26  J1J 2  
J1J C27  C27  C 0 1 Y N N -55.780 27.553 -8.304  3.322   0.491  -0.102 C27  J1J 3  
J1J C28  C28  C 0 1 Y N N -55.071 28.738 -8.212  3.306   1.666  0.662  C28  J1J 4  
J1J C29  C29  C 0 1 Y N N -55.383 29.628 -7.211  4.459   2.350  0.912  C29  J1J 5  
J1J C30  C30  C 0 1 Y N N -56.391 29.333 -6.314  5.672   1.886  0.408  C30  J1J 6  
J1J C31  C31  C 0 1 Y N N -57.096 28.150 -6.403  5.703   0.707  -0.360 C31  J1J 7  
J1J C32  C32  C 0 1 Y N N -56.790 27.256 -7.412  4.524   0.007  -0.610 C32  J1J 8  
J1J C33  C33  C 0 1 N N N -58.152 27.891 -5.438  6.993   0.233  -0.883 C33  J1J 9  
J1J C34  C34  C 0 1 N N N -58.470 28.753 -4.467  8.114   0.961  -0.600 C34  J1J 10 
J1J C35  C35  C 0 1 N N N -57.709 30.026 -4.369  8.019   2.129  0.172  C35  J1J 11 
J1J O36  O36  O 0 1 N N N -57.988 30.813 -3.476  9.032   2.764  0.413  O36  J1J 12 
J1J N37  N37  N 0 1 N N N -56.715 30.233 -5.297  6.844   2.568  0.654  N37  J1J 13 
J1J O38  O38  O 0 1 N N N -58.824 26.702 -5.571  7.068   -0.895 -1.626 O38  J1J 14 
J1J N24  N24  N 0 1 N N N -54.279 26.755 -10.024 0.900   0.231  0.128  N24  J1J 15 
J1J C22  C22  C 0 1 N N N -52.949 25.028 -10.840 -1.508  0.471  -0.049 C22  J1J 16 
J1J O23  O23  O 0 1 N N N -52.107 25.241 -9.978  -1.311  1.640  0.208  O23  J1J 17 
J1J C20  C20  C 0 1 N N N -53.436 26.822 -12.347 -0.526  -1.599 0.901  C20  J1J 18 
J1J C17  C17  C 0 1 Y N N -54.314 27.956 -12.735 0.567   -2.622 0.733  C17  J1J 19 
J1J C16  C16  C 0 1 Y N N -55.301 27.755 -13.678 1.755   -2.484 1.425  C16  J1J 20 
J1J C18  C18  C 0 1 Y N N -54.143 29.206 -12.176 0.378   -3.703 -0.108 C18  J1J 21 
J1J C15  C15  C 0 1 Y N N -56.124 28.790 -14.061 2.758   -3.424 1.271  C15  J1J 22 
J1J C19  C19  C 0 1 Y N N -54.970 30.244 -12.555 1.381   -4.642 -0.263 C19  J1J 23 
J1J C14  C14  C 0 1 Y N N -55.955 30.035 -13.497 2.571   -4.501 0.425  C14  J1J 24 
J1J C2   C2   C 0 1 N N N -48.623 20.479 -11.813 -8.854  1.405  -0.550 C2   J1J 25 
J1J C3   C3   C 0 1 N N N -49.477 21.390 -10.968 -7.677  0.432  -0.637 C3   J1J 26 
J1J C4   C4   C 0 1 N N N -49.586 22.738 -11.632 -6.373  1.183  -0.362 C4   J1J 27 
J1J C5   C5   C 0 1 N N N -50.922 22.907 -12.321 -5.196  0.210  -0.449 C5   J1J 28 
J1J N7   N7   N 0 1 N N N -48.428 17.061 -10.764 -10.860 1.286  1.295  N7   J1J 29 
J1J C8   C8   C 0 1 N N N -48.187 18.372 -11.079 -11.013 0.598  0.115  C8   J1J 30 
J1J C21  C21  C 0 1 N N S -54.028 25.995 -11.225 -0.348  -0.488 -0.136 C21  J1J 31 
J1J N10  N10  N 0 1 N N N -46.889 18.751 -10.830 -12.127 -0.184 -0.086 N10  J1J 32 
J1J C12  C12  C 0 1 N N N -52.068 22.826 -11.340 -3.892  0.961  -0.174 C12  J1J 33 
J1J N13  N13  N 0 1 N N N -53.000 23.890 -11.603 -2.764  0.029  -0.258 N13  J1J 34 
J1J N26  N26  N 0 1 N N N -49.116 19.130 -11.562 -10.103 0.686  -0.814 N26  J1J 35 
J1J H24  H24  H 0 1 N N N -53.593 27.392 -9.671  0.889   1.044  0.657  H24  J1J 36 
J1J H28  H28  H 0 1 N N N -54.283 28.961 -8.917  2.370   2.034  1.056  H28  J1J 37 
J1J H32  H32  H 0 1 N N N -57.339 26.330 -7.502  4.543   -0.900 -1.196 H32  J1J 38 
J1J H29  H29  H 0 1 N N N -54.840 30.558 -7.126  4.431   3.254  1.501  H29  J1J 39 
J1J H37  H37  H 0 1 N N N -56.191 31.083 -5.240  6.820   3.380  1.183  H37  J1J 40 
J1J H34  H34  H 0 1 N N N -59.263 28.529 -3.769  9.075   0.636  -0.971 H34  J1J 41 
J1J H38  H38  H 0 1 N N N -59.488 26.635 -4.894  7.963   -1.115 -1.918 H38  J1J 42 
J1J H21  H21  H 0 1 N N N -54.928 25.463 -11.567 -0.312  -0.925 -1.134 H21  J1J 43 
J1J H13  H13  H 0 1 N N N -53.677 23.801 -12.334 -2.922  -0.905 -0.463 H13  J1J 44 
J1J H201 H201 H 0 0 N N N -53.287 26.174 -13.223 -1.496  -2.076 0.760  H201 J1J 45 
J1J H202 H202 H 0 0 N N N -52.466 27.222 -12.018 -0.474  -1.172 1.903  H202 J1J 46 
J1J H16  H16  H 0 1 N N N -55.429 26.778 -14.119 1.901   -1.643 2.086  H16  J1J 47 
J1J H18  H18  H 0 1 N N N -53.365 29.371 -11.445 -0.553  -3.813 -0.645 H18  J1J 48 
J1J H15  H15  H 0 1 N N N -56.896 28.627 -14.798 3.687   -3.315 1.811  H15  J1J 49 
J1J H19  H19  H 0 1 N N N -54.845 31.222 -12.113 1.233   -5.486 -0.920 H19  J1J 50 
J1J H14  H14  H 0 1 N N N -56.597 30.851 -13.794 3.355   -5.235 0.305  H14  J1J 51 
J1J H21C H21C H 0 0 N N N -48.728 20.734 -12.878 -8.891  1.842  0.448  H21C J1J 52 
J1J H22C H22C H 0 0 N N N -47.566 20.562 -11.519 -8.728  2.197  -1.288 H22C J1J 53 
J1J H31C H31C H 0 0 N N N -50.481 20.954 -10.858 -7.804  -0.359 0.101  H31C J1J 54 
J1J H32C H32C H 0 0 N N N -49.017 21.507 -9.976  -7.641  -0.005 -1.635 H32C J1J 55 
J1J H41C H41C H 0 0 N N N -49.475 23.523 -10.869 -6.246  1.974  -1.100 H41C J1J 56 
J1J H42C H42C H 0 0 N N N -48.784 22.835 -12.378 -6.410  1.620  0.636  H42C J1J 57 
J1J H51C H51C H 0 0 N N N -50.946 23.888 -12.818 -5.323  -0.581 0.289  H51C J1J 58 
J1J H52C H52C H 0 0 N N N -51.039 22.113 -13.073 -5.159  -0.227 -1.447 H52C J1J 59 
J1J H121 H121 H 0 0 N N N -52.577 21.857 -11.450 -3.765  1.752  -0.912 H121 J1J 60 
J1J H122 H122 H 0 0 N N N -51.681 22.923 -10.315 -3.928  1.398  0.824  H122 J1J 61 
J1J H71N H71N H 0 0 N N N -49.338 16.672 -10.907 -11.458 1.112  2.039  H71N J1J 62 
J1J H72N H72N H 0 0 N N N -47.694 16.493 -10.391 -10.154 1.945  1.384  H72N J1J 63 
J1J H101 H101 H 0 0 N N N -46.595 19.687 -11.025 -12.804 -0.250 0.606  H101 J1J 64 
J1J H102 H102 H 0 0 N N N -46.239 18.091 -10.454 -12.235 -0.669 -0.918 H102 J1J 65 
# 
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 
J1J C25 O26  DOUB N N 1  
J1J C25 C27  SING N N 2  
J1J C25 N24  SING N N 3  
J1J C27 C28  SING Y N 4  
J1J C27 C32  DOUB Y N 5  
J1J C28 C29  DOUB Y N 6  
J1J C29 C30  SING Y N 7  
J1J C30 C31  DOUB Y N 8  
J1J C30 N37  SING N N 9  
J1J C31 C32  SING Y N 10 
J1J C31 C33  SING N N 11 
J1J C33 C34  DOUB N N 12 
J1J C33 O38  SING N N 13 
J1J C34 C35  SING N N 14 
J1J C35 O36  DOUB N N 15 
J1J C35 N37  SING N N 16 
J1J N24 C21  SING N N 17 
J1J C22 O23  DOUB N N 18 
J1J C22 C21  SING N N 19 
J1J C22 N13  SING N N 20 
J1J C20 C17  SING N N 21 
J1J C20 C21  SING N N 22 
J1J C17 C16  SING Y N 23 
J1J C17 C18  DOUB Y N 24 
J1J C16 C15  DOUB Y N 25 
J1J C18 C19  SING Y N 26 
J1J C15 C14  SING Y N 27 
J1J C19 C14  DOUB Y N 28 
J1J C2  C3   SING N N 29 
J1J C2  N26  SING N N 30 
J1J C3  C4   SING N N 31 
J1J C4  C5   SING N N 32 
J1J C5  C12  SING N N 33 
J1J N7  C8   SING N N 34 
J1J C8  N10  SING N N 35 
J1J C8  N26  DOUB N N 36 
J1J C12 N13  SING N N 37 
J1J N24 H24  SING N N 38 
J1J C28 H28  SING N N 39 
J1J C32 H32  SING N N 40 
J1J C29 H29  SING N N 41 
J1J N37 H37  SING N N 42 
J1J C34 H34  SING N N 43 
J1J O38 H38  SING N N 44 
J1J C21 H21  SING N N 45 
J1J N13 H13  SING N N 46 
J1J C20 H201 SING N N 47 
J1J C20 H202 SING N N 48 
J1J C16 H16  SING N N 49 
J1J C18 H18  SING N N 50 
J1J C15 H15  SING N N 51 
J1J C19 H19  SING N N 52 
J1J C14 H14  SING N N 53 
J1J C2  H21C SING N N 54 
J1J C2  H22C SING N N 55 
J1J C3  H31C SING N N 56 
J1J C3  H32C SING N N 57 
J1J C4  H41C SING N N 58 
J1J C4  H42C SING N N 59 
J1J C5  H51C SING N N 60 
J1J C5  H52C SING N N 61 
J1J C12 H121 SING N N 62 
J1J C12 H122 SING N N 63 
J1J N7  H71N SING N N 64 
J1J N7  H72N SING N N 65 
J1J N10 H101 SING N N 66 
J1J N10 H102 SING N N 67 
# 
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 
J1J SMILES           ACDLabs              12.01 "O=C(NCCCCC/N=C(\N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3" 
J1J InChI            InChI                1.03  
"InChI=1S/C25H30N6O4/c26-25(27)29-12-6-2-5-11-28-24(35)20(13-16-7-3-1-4-8-16)31-23(34)17-9-10-19-18(14-17)21(32)15-22(33)30-19/h1,3-4,7-10,14-15,20H,2,5-6,11-13H2,(H,28,35)(H,31,34)(H4,26,27,29)(H2,30,32,33)/t20-/m0/s1" 
J1J InChIKey         InChI                1.03  YNWDUXLTOPXBFU-FQEVSTJZSA-N 
J1J SMILES_CANONICAL CACTVS               3.385 "NC(N)=NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2" 
J1J SMILES           CACTVS               3.385 "NC(N)=NCCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2" 
J1J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H](C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O" 
J1J SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O" 
# 
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 
J1J "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide"               
J1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-1-[5-[bis(azanyl)methylideneamino]pentylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J1J "Create component" 2014-11-20 EBI  
J1J "Initial release"  2016-01-20 RCSB 
# 
