data_IXA # _chem_comp.id IXA _chem_comp.name "N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}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 "C24 H28 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-24 _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 464.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IXA _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 4D7F _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 IXA C25 C25 C 0 1 N N N -26.245 -55.278 -9.483 1.605 -0.248 -0.286 C25 IXA 1 IXA O26 O26 O 0 1 N N N -25.422 -56.128 -9.831 1.603 -1.213 -1.025 O26 IXA 2 IXA C27 C27 C 0 1 Y N N -27.216 -55.615 -8.426 2.855 0.505 -0.058 C27 IXA 3 IXA C28 C28 C 0 1 Y N N -28.420 -54.933 -8.319 2.857 1.617 0.794 C28 IXA 4 IXA C29 C29 C 0 1 Y N N -29.310 -55.291 -7.326 4.004 2.323 1.014 C29 IXA 5 IXA C30 C30 C 0 1 Y N N -29.007 -56.318 -6.455 5.191 1.943 0.393 C30 IXA 6 IXA C31 C31 C 0 1 Y N N -27.814 -56.999 -6.560 5.203 0.826 -0.465 C31 IXA 7 IXA C32 C32 C 0 1 Y N N -26.919 -56.644 -7.553 4.032 0.104 -0.685 C32 IXA 8 IXA C33 C33 C 0 1 N N N -27.551 -58.075 -5.618 6.465 0.441 -1.113 C33 IXA 9 IXA C34 C34 C 0 1 N N N -28.412 -58.424 -4.652 7.581 1.186 -0.854 C34 IXA 10 IXA C35 C35 C 0 1 N N N -29.700 -57.692 -4.538 7.505 2.289 0.012 C35 IXA 11 IXA O36 O36 O 0 1 N N N -30.504 -58.004 -3.667 8.513 2.941 0.229 O36 IXA 12 IXA N37 N37 N 0 1 N N N -29.913 -56.682 -5.453 6.355 2.647 0.607 N37 IXA 13 IXA O38 O38 O 0 1 N N N -26.349 -58.716 -5.773 6.522 -0.625 -1.944 O38 IXA 14 IXA N24 N24 N 0 1 N N N -26.357 -54.034 -10.075 0.466 0.139 0.321 N24 IXA 15 IXA C22 C22 C 0 1 N N N -24.805 -52.462 -10.997 -1.955 0.302 0.332 C22 IXA 16 IXA O23 O23 O 0 1 N N N -25.117 -51.641 -10.148 -1.777 1.455 0.664 O23 IXA 17 IXA C20 C20 C 0 1 N N N -26.490 -53.466 -12.478 -0.842 -1.795 1.048 C20 IXA 18 IXA C17 C17 C 0 1 Y N N -27.731 -54.296 -12.413 0.267 -2.763 0.725 C17 IXA 19 IXA C16 C16 C 0 1 Y N N -27.665 -55.673 -12.469 1.498 -2.633 1.340 C16 IXA 20 IXA C18 C18 C 0 1 Y N N -28.960 -53.684 -12.289 0.052 -3.783 -0.182 C18 IXA 21 IXA C15 C15 C 0 1 Y N N -28.808 -56.439 -12.408 2.516 -3.520 1.044 C15 IXA 22 IXA C19 C19 C 0 1 Y N N -30.106 -54.447 -12.222 1.069 -4.670 -0.479 C19 IXA 23 IXA C14 C14 C 0 1 Y N N -30.036 -55.821 -12.289 2.302 -4.538 0.133 C14 IXA 24 IXA C3 C3 C 0 1 N N N -21.135 -48.441 -11.946 -8.147 0.080 0.178 C3 IXA 25 IXA C4 C4 C 0 1 N N N -22.007 -49.091 -10.873 -6.850 0.856 0.419 C4 IXA 26 IXA C5 C5 C 0 1 N N N -22.115 -50.614 -10.938 -5.652 -0.064 0.174 C5 IXA 27 IXA N7 N7 N 0 1 N N N -19.000 -46.896 -11.045 -9.964 0.624 -1.782 N7 IXA 28 IXA C8 C8 C 0 1 N N N -18.896 -48.239 -11.326 -10.106 1.247 -0.565 C8 IXA 29 IXA N10 N10 N 0 1 N N N -17.624 -48.696 -11.084 -11.106 2.173 -0.379 N10 IXA 30 IXA C12 C12 C 0 1 N N N -23.054 -51.051 -12.053 -4.356 0.712 0.414 C12 IXA 31 IXA N13 N13 N 0 1 N N N -23.683 -52.339 -11.801 -3.209 -0.169 0.179 N13 IXA 32 IXA C24 C24 C 0 1 N N S -25.592 -53.723 -11.274 -0.775 -0.604 0.091 C24 IXA 33 IXA N25 N25 N 0 1 N N N -19.812 -49.040 -11.773 -9.294 0.961 0.413 N25 IXA 34 IXA H24 H24 H 0 1 N N N -26.965 -53.346 -9.679 0.468 0.909 0.911 H24 IXA 35 IXA H28 H28 H 0 1 N N N -28.658 -54.132 -9.004 1.942 1.920 1.280 H28 IXA 36 IXA H32 H32 H 0 1 N N N -25.983 -57.174 -7.647 4.036 -0.755 -1.339 H32 IXA 37 IXA H29 H29 H 0 1 N N N -30.248 -54.765 -7.230 3.991 3.179 1.673 H29 IXA 38 IXA H37 H37 H 0 1 N N N -30.773 -56.176 -5.396 6.345 3.416 1.198 H37 IXA 39 IXA H34 H34 H 0 1 N N N -28.173 -59.224 -3.967 8.522 0.926 -1.315 H34 IXA 40 IXA H38 H38 H 0 1 N N N -26.267 -59.399 -5.117 7.399 -0.789 -2.315 H38 IXA 41 IXA HA HA H 0 1 N N N -24.898 -54.544 -11.507 -0.798 -0.963 -0.938 HA IXA 42 IXA H13 H13 H 0 1 N N N -23.294 -53.159 -12.220 -3.352 -1.091 -0.086 H13 IXA 43 IXA H201 H201 H 0 0 N N N -25.939 -53.716 -13.397 -1.804 -2.296 0.939 H201 IXA 44 IXA H202 H202 H 0 0 N N N -26.770 -52.402 -12.496 -0.731 -1.443 2.074 H202 IXA 45 IXA H16 H16 H 0 1 N N N -26.704 -56.157 -12.562 1.665 -1.838 2.053 H16 IXA 46 IXA H18 H18 H 0 1 N N N -29.025 -52.607 -12.244 -0.912 -3.887 -0.659 H18 IXA 47 IXA H15 H15 H 0 1 N N N -28.744 -57.516 -12.453 3.478 -3.419 1.524 H15 IXA 48 IXA H19 H19 H 0 1 N N N -31.066 -53.964 -12.116 0.901 -5.468 -1.187 H19 IXA 49 IXA H14 H14 H 0 1 N N N -30.939 -56.412 -12.249 3.097 -5.231 -0.099 H14 IXA 50 IXA H31C H31C H 0 0 N N N -21.530 -48.659 -12.949 -8.169 -0.279 -0.851 H31C IXA 51 IXA H32C H32C H 0 0 N N N -21.088 -47.352 -11.799 -8.194 -0.768 0.860 H32C IXA 52 IXA H41C H41C H 0 0 N N N -21.590 -48.824 -9.891 -6.802 1.705 -0.263 H41C IXA 53 IXA H42C H42C H 0 0 N N N -23.022 -48.676 -10.965 -6.827 1.215 1.448 H42C IXA 54 IXA H51C H51C H 0 0 N N N -21.117 -51.037 -11.123 -5.700 -0.912 0.856 H51C IXA 55 IXA H52C H52C H 0 0 N N N -22.500 -50.988 -9.978 -5.675 -0.423 -0.855 H52C IXA 56 IXA H121 H121 H 0 0 N N N -23.843 -50.292 -12.163 -4.308 1.561 -0.268 H121 IXA 57 IXA H122 H122 H 0 0 N N N -22.478 -51.120 -12.988 -4.333 1.071 1.443 H122 IXA 58 IXA H71N H71N H 0 0 N N N -19.870 -46.422 -11.184 -10.471 0.935 -2.548 H71N IXA 59 IXA H72N H72N H 0 0 N N N -18.206 -46.394 -10.702 -9.357 -0.127 -1.874 H72N IXA 60 IXA H101 H101 H 0 0 N N N -17.397 -49.655 -11.253 -11.710 2.387 -1.107 H101 IXA 61 IXA H102 H102 H 0 0 N N N -16.925 -48.070 -10.739 -11.206 2.613 0.480 H102 IXA 62 # 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 IXA C25 O26 DOUB N N 1 IXA C25 C27 SING N N 2 IXA C25 N24 SING N N 3 IXA C27 C28 SING Y N 4 IXA C27 C32 DOUB Y N 5 IXA C28 C29 DOUB Y N 6 IXA C29 C30 SING Y N 7 IXA C30 C31 DOUB Y N 8 IXA C30 N37 SING N N 9 IXA C31 C32 SING Y N 10 IXA C31 C33 SING N N 11 IXA C33 C34 DOUB N N 12 IXA C33 O38 SING N N 13 IXA C34 C35 SING N N 14 IXA C35 O36 DOUB N N 15 IXA C35 N37 SING N N 16 IXA N24 C24 SING N N 17 IXA C22 O23 DOUB N N 18 IXA C22 N13 SING N N 19 IXA C22 C24 SING N N 20 IXA C20 C17 SING N N 21 IXA C20 C24 SING N N 22 IXA C17 C16 SING Y N 23 IXA C17 C18 DOUB Y N 24 IXA C16 C15 DOUB Y N 25 IXA C18 C19 SING Y N 26 IXA C15 C14 SING Y N 27 IXA C19 C14 DOUB Y N 28 IXA C3 C4 SING N N 29 IXA C3 N25 SING N N 30 IXA C4 C5 SING N N 31 IXA C5 C12 SING N N 32 IXA N7 C8 SING N N 33 IXA C8 N10 SING N N 34 IXA C8 N25 DOUB N N 35 IXA C12 N13 SING N N 36 IXA N24 H24 SING N N 37 IXA C28 H28 SING N N 38 IXA C32 H32 SING N N 39 IXA C29 H29 SING N N 40 IXA N37 H37 SING N N 41 IXA C34 H34 SING N N 42 IXA O38 H38 SING N N 43 IXA C24 HA SING N N 44 IXA N13 H13 SING N N 45 IXA C20 H201 SING N N 46 IXA C20 H202 SING N N 47 IXA C16 H16 SING N N 48 IXA C18 H18 SING N N 49 IXA C15 H15 SING N N 50 IXA C19 H19 SING N N 51 IXA C14 H14 SING N N 52 IXA C3 H31C SING N N 53 IXA C3 H32C SING N N 54 IXA C4 H41C SING N N 55 IXA C4 H42C SING N N 56 IXA C5 H51C SING N N 57 IXA C5 H52C SING N N 58 IXA C12 H121 SING N N 59 IXA C12 H122 SING N N 60 IXA N7 H71N SING N N 61 IXA N7 H72N SING N N 62 IXA N10 H101 SING N N 63 IXA N10 H102 SING N N 64 # 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 IXA SMILES ACDLabs 12.01 "O=C(NCCCC/N=C(\N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3" IXA InChI InChI 1.03 "InChI=1S/C24H28N6O4/c25-24(26)28-11-5-4-10-27-23(34)19(12-15-6-2-1-3-7-15)30-22(33)16-8-9-18-17(13-16)20(31)14-21(32)29-18/h1-3,6-9,13-14,19H,4-5,10-12H2,(H,27,34)(H,30,33)(H4,25,26,28)(H2,29,31,32)/t19-/m0/s1" IXA InChIKey InChI 1.03 DZWHLWITPPCGRM-IBGZPJMESA-N IXA SMILES_CANONICAL CACTVS 3.385 "NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2" IXA SMILES CACTVS 3.385 "NC(N)=NCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2" IXA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O" IXA SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(C(=O)NCCCCN=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 IXA "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide" IXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-1-[4-[bis(azanyl)methylideneamino]butylamino]-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 IXA "Create component" 2014-11-24 EBI IXA "Initial release" 2016-01-20 RCSB #