data_2QN # _chem_comp.id 2QN _chem_comp.name "N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 I N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-09 _chem_comp.pdbx_modified_date 2014-05-16 _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 568.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QN _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 4OC4 _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 2QN CAN CAN C 0 1 Y N N 23.296 50.744 46.656 -5.609 1.755 0.478 CAN 2QN 1 2QN CAL CAL C 0 1 Y N N 23.451 50.939 48.046 -6.927 1.501 0.163 CAL 2QN 2 2QN CBC CBC C 0 1 Y N N 23.509 49.901 48.986 -7.319 0.228 -0.216 CBC 2QN 3 2QN IAG IAG I 0 1 N N N 23.695 50.183 51.183 -9.324 -0.148 -0.693 IAG 2QN 4 2QN CAM CAM C 0 1 Y N N 23.448 48.622 48.408 -6.391 -0.797 -0.282 CAM 2QN 5 2QN CAO CAO C 0 1 Y N N 23.319 48.394 47.017 -5.069 -0.556 0.030 CAO 2QN 6 2QN CBE CBE C 0 1 Y N N 23.259 49.449 46.111 -4.667 0.726 0.408 CBE 2QN 7 2QN CBB CBB C 0 1 N N N 23.047 49.224 44.588 -3.252 0.992 0.743 CBB 2QN 8 2QN OAD OAD O 0 1 N N N 22.267 49.966 43.981 -2.906 2.107 1.081 OAD 2QN 9 2QN NAV NAV N 0 1 N N N 23.568 48.140 44.041 -2.345 -0.003 0.675 NAV 2QN 10 2QN CAR CAR C 0 1 N N N 23.340 47.782 42.643 -0.943 0.260 1.008 CAR 2QN 11 2QN CAP CAP C 0 1 N N N 23.276 46.268 42.508 -0.131 -1.028 0.850 CAP 2QN 12 2QN CAQ CAQ C 0 1 N N N 22.347 45.497 43.530 1.333 -0.753 1.197 CAQ 2QN 13 2QN CB CB C 0 1 N N N 20.853 45.846 43.302 2.145 -2.040 1.040 CB 2QN 14 2QN CA CA C 0 1 N N S 19.919 45.124 44.314 3.609 -1.766 1.387 CA 2QN 15 2QN C C C 0 1 N N N 20.096 45.700 45.719 4.385 -3.057 1.351 C 2QN 16 2QN OXT OXT O 0 1 N N N 20.763 44.974 46.472 4.043 -4.069 2.165 OXT 2QN 17 2QN O O O 0 1 N N N 19.598 46.824 45.968 5.315 -3.182 0.590 O 2QN 18 2QN N N N 0 1 N N N 18.570 45.436 43.859 4.175 -0.829 0.413 N 2QN 19 2QN CBA CBA C 0 1 N N N 17.936 44.708 42.961 5.226 -0.057 0.752 CBA 2QN 20 2QN OAC OAC O 0 1 N N N 18.402 43.630 42.512 5.705 -0.138 1.867 OAC 2QN 21 2QN NAX NAX N 0 1 N N N 16.706 45.102 42.611 5.747 0.805 -0.144 NAX 2QN 22 2QN CBG CBG C 0 1 N N S 16.123 44.428 41.440 6.889 1.644 0.225 CBG 2QN 23 2QN CAZ CAZ C 0 1 N N N 17.056 44.690 40.220 6.396 2.888 0.918 CAZ 2QN 24 2QN OAF OAF O 0 1 N N N 16.963 43.910 39.229 5.212 3.056 1.087 OAF 2QN 25 2QN OAB OAB O 0 1 N N N 17.901 45.610 40.280 7.273 3.809 1.348 OAB 2QN 26 2QN CAT CAT C 0 1 N N N 14.728 44.929 41.022 7.663 2.035 -1.036 CAT 2QN 27 2QN CBD CBD C 0 1 Y N N 14.594 46.422 40.736 8.260 0.801 -1.662 CBD 2QN 28 2QN CAJ CAJ C 0 1 Y N N 15.131 47.021 39.595 9.525 0.364 -1.302 CAJ 2QN 29 2QN CAH CAH C 0 1 Y N N 14.946 48.378 39.341 10.040 -0.772 -1.898 CAH 2QN 30 2QN NAU NAU N 0 1 Y N N 14.220 49.122 40.164 9.343 -1.436 -2.799 NAU 2QN 31 2QN CAI CAI C 0 1 Y N N 13.692 48.579 41.267 8.137 -1.050 -3.165 CAI 2QN 32 2QN CAK CAK C 0 1 Y N N 13.864 47.231 41.605 7.554 0.073 -2.608 CAK 2QN 33 2QN H1 H1 H 0 1 N N N 23.205 51.600 46.004 -5.304 2.748 0.773 H1 2QN 34 2QN H2 H2 H 0 1 N N N 23.530 51.953 48.408 -7.656 2.296 0.212 H2 2QN 35 2QN H3 H3 H 0 1 N N N 23.503 47.764 49.062 -6.702 -1.788 -0.579 H3 2QN 36 2QN H4 H4 H 0 1 N N N 23.266 47.379 46.651 -4.346 -1.357 -0.021 H4 2QN 37 2QN H5 H5 H 0 1 N N N 24.139 47.543 44.604 -2.621 -0.893 0.406 H5 2QN 38 2QN H6 H6 H 0 1 N N N 24.164 48.170 42.027 -0.548 1.023 0.338 H6 2QN 39 2QN H7 H7 H 0 1 N N N 22.390 48.220 42.303 -0.873 0.609 2.038 H7 2QN 40 2QN H8 H8 H 0 1 N N N 22.916 46.040 41.494 -0.527 -1.791 1.520 H8 2QN 41 2QN H9 H9 H 0 1 N N N 24.298 45.880 42.630 -0.201 -1.377 -0.180 H9 2QN 42 2QN H10 H10 H 0 1 N N N 22.487 44.414 43.396 1.729 0.010 0.527 H10 2QN 43 2QN H11 H11 H 0 1 N N N 22.629 45.779 44.555 1.403 -0.403 2.228 H11 2QN 44 2QN H12 H12 H 0 1 N N N 20.722 46.933 43.413 1.749 -2.803 1.710 H12 2QN 45 2QN H13 H13 H 0 1 N N N 20.571 45.545 42.282 2.075 -2.390 0.010 H13 2QN 46 2QN H14 H14 H 0 1 N N N 20.112 44.041 44.309 3.671 -1.333 2.386 H14 2QN 47 2QN H15 H15 H 0 1 N N N 20.859 45.397 47.317 4.569 -4.877 2.106 H15 2QN 48 2QN H16 H16 H 0 1 N N N 18.107 46.234 44.243 3.793 -0.765 -0.476 H16 2QN 49 2QN H17 H17 H 0 1 N N N 16.213 45.811 43.115 5.365 0.869 -1.033 H17 2QN 50 2QN H18 H18 H 0 1 N N N 16.074 43.344 41.620 7.545 1.090 0.896 H18 2QN 51 2QN H19 H19 H 0 1 N N N 18.426 45.610 39.488 6.909 4.590 1.787 H19 2QN 52 2QN H20 H20 H 0 1 N N N 14.028 44.681 41.833 6.985 2.511 -1.745 H20 2QN 53 2QN H21 H21 H 0 1 N N N 14.439 44.387 40.109 8.460 2.731 -0.772 H21 2QN 54 2QN H22 H22 H 0 1 N N N 15.699 46.423 38.898 10.102 0.905 -0.566 H22 2QN 55 2QN H23 H23 H 0 1 N N N 15.397 48.827 38.468 11.025 -1.119 -1.623 H23 2QN 56 2QN H24 H24 H 0 1 N N N 13.109 49.207 41.924 7.596 -1.619 -3.906 H24 2QN 57 2QN H25 H25 H 0 1 N N N 13.442 46.829 42.514 6.564 0.382 -2.909 H25 2QN 58 # 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 2QN OAF CAZ DOUB N N 1 2QN CAH CAJ DOUB Y N 2 2QN CAH NAU SING Y N 3 2QN CAJ CBD SING Y N 4 2QN NAU CAI DOUB Y N 5 2QN CAZ OAB SING N N 6 2QN CAZ CBG SING N N 7 2QN CBD CAT SING N N 8 2QN CBD CAK DOUB Y N 9 2QN CAT CBG SING N N 10 2QN CAI CAK SING Y N 11 2QN CBG NAX SING N N 12 2QN CAP CAR SING N N 13 2QN CAP CAQ SING N N 14 2QN OAC CBA DOUB N N 15 2QN NAX CBA SING N N 16 2QN CAR NAV SING N N 17 2QN CBA N SING N N 18 2QN CB CAQ SING N N 19 2QN CB CA SING N N 20 2QN N CA SING N N 21 2QN OAD CBB DOUB N N 22 2QN NAV CBB SING N N 23 2QN CA C SING N N 24 2QN CBB CBE SING N N 25 2QN C O DOUB N N 26 2QN C OXT SING N N 27 2QN CBE CAN DOUB Y N 28 2QN CBE CAO SING Y N 29 2QN CAN CAL SING Y N 30 2QN CAO CAM DOUB Y N 31 2QN CAL CBC DOUB Y N 32 2QN CAM CBC SING Y N 33 2QN CBC IAG SING N N 34 2QN CAN H1 SING N N 35 2QN CAL H2 SING N N 36 2QN CAM H3 SING N N 37 2QN CAO H4 SING N N 38 2QN NAV H5 SING N N 39 2QN CAR H6 SING N N 40 2QN CAR H7 SING N N 41 2QN CAP H8 SING N N 42 2QN CAP H9 SING N N 43 2QN CAQ H10 SING N N 44 2QN CAQ H11 SING N N 45 2QN CB H12 SING N N 46 2QN CB H13 SING N N 47 2QN CA H14 SING N N 48 2QN OXT H15 SING N N 49 2QN N H16 SING N N 50 2QN NAX H17 SING N N 51 2QN CBG H18 SING N N 52 2QN OAB H19 SING N N 53 2QN CAT H20 SING N N 54 2QN CAT H21 SING N N 55 2QN CAJ H22 SING N N 56 2QN CAH H23 SING N N 57 2QN CAI H24 SING N N 58 2QN CAK H25 SING N N 59 # 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 2QN SMILES ACDLabs 12.01 "Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2ccncc2" 2QN InChI InChI 1.03 "InChI=1S/C22H25IN4O6/c23-16-6-4-15(5-7-16)19(28)25-10-2-1-3-17(20(29)30)26-22(33)27-18(21(31)32)13-14-8-11-24-12-9-14/h4-9,11-12,17-18H,1-3,10,13H2,(H,25,28)(H,29,30)(H,31,32)(H2,26,27,33)/t17-,18-/m0/s1" 2QN InChIKey InChI 1.03 AHYKHJQLXJPPOS-ROUUACIJSA-N 2QN SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2ccncc2)C(O)=O" 2QN SMILES CACTVS 3.385 "OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2ccncc2)C(O)=O" 2QN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](Cc2ccncc2)C(=O)O)I" 2QN SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(Cc2ccncc2)C(=O)O)I" # 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 2QN "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" 2QN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-6-[(4-iodophenyl)carbonylamino]-2-[[(2S)-1-oxidanyl-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]carbamoylamino]hexanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2QN "Create component" 2014-01-09 RCSB 2QN "Initial release" 2014-05-21 RCSB #