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 #