data_95B # _chem_comp.id 95B _chem_comp.name Azotochelin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-21 _chem_comp.pdbx_modified_date 2018-05-11 _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 418.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95B _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 5NR2 _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 95B OAH O1 O 0 1 N N N 0.504 32.864 -47.470 -6.252 -1.109 1.544 OAH 95B 1 95B CBA C1 C 0 1 Y N N -0.188 34.016 -47.705 -5.740 -1.573 0.376 CBA 95B 2 95B CAY C2 C 0 1 Y N N -1.578 33.957 -47.860 -6.250 -2.732 -0.200 CAY 95B 3 95B OAF O2 O 0 1 N N N -2.198 32.747 -47.790 -7.264 -3.404 0.408 OAF 95B 4 95B CAL C3 C 0 1 Y N N -2.300 35.124 -48.074 -5.724 -3.202 -1.392 CAL 95B 5 95B CAJ C4 C 0 1 Y N N -1.626 36.342 -48.135 -4.691 -2.523 -2.016 CAJ 95B 6 95B CAN C5 C 0 1 Y N N -0.236 36.397 -47.991 -4.176 -1.373 -1.459 CAN 95B 7 95B CBC C6 C 0 1 Y N N 0.508 35.236 -47.770 -4.700 -0.883 -0.259 CBC 95B 8 95B CAW C7 C 0 1 N N N 1.896 35.354 -47.610 -4.151 0.348 0.342 CAW 95B 9 95B OAC O3 O 0 1 N N N 2.478 36.411 -47.851 -4.609 0.771 1.385 OAC 95B 10 95B N N1 N 0 1 N N N 2.541 34.290 -47.124 -3.142 1.002 -0.266 N 95B 11 95B CA C8 C 0 1 N N S 3.999 34.335 -46.967 -2.597 2.224 0.330 CA 95B 12 95B C C9 C 0 1 N N N 4.591 34.174 -48.372 -3.429 3.406 -0.097 C 95B 13 95B OXT O4 O 0 1 N N N 3.802 34.379 -49.325 -4.379 3.244 -0.825 OXT 95B 14 95B O O5 O 0 1 N N N 5.789 33.817 -48.462 -3.114 4.639 0.331 O 95B 15 95B CB C10 C 0 1 N N N 4.482 33.220 -46.021 -1.154 2.421 -0.138 CB 95B 16 95B CAP C11 C 0 1 N N N 4.166 31.819 -46.587 -0.283 1.284 0.401 CAP 95B 17 95B CAO C12 C 0 1 N N N 4.524 30.784 -45.511 1.160 1.480 -0.067 CAO 95B 18 95B CAQ C13 C 0 1 N N N 4.083 29.379 -45.922 2.030 0.344 0.473 CAQ 95B 19 95B NAS N2 N 0 1 N N N 2.655 29.253 -45.636 3.412 0.532 0.024 NAS 95B 20 95B CAV C14 C 0 1 N N N 2.197 29.137 -44.392 4.363 -0.354 0.381 CAV 95B 21 95B OAB O6 O 0 1 N N N 2.949 29.059 -43.418 4.074 -1.310 1.075 OAB 95B 22 95B CBB C15 C 0 1 Y N N 0.796 29.117 -44.268 5.755 -0.165 -0.071 CBB 95B 23 95B CAM C16 C 0 1 Y N N 0.197 28.543 -43.141 6.091 0.932 -0.868 CAM 95B 24 95B CAI C17 C 0 1 Y N N -1.198 28.523 -43.009 7.392 1.106 -1.288 CAI 95B 25 95B CAK C18 C 0 1 Y N N -2.023 29.085 -43.985 8.372 0.198 -0.923 CAK 95B 26 95B CAX C19 C 0 1 Y N N -1.447 29.671 -45.109 8.055 -0.894 -0.133 CAX 95B 27 95B OAE O7 O 0 1 N N N -2.184 30.245 -46.119 9.022 -1.782 0.221 OAE 95B 28 95B CAZ C20 C 0 1 Y N N -0.054 29.690 -45.236 6.746 -1.080 0.303 CAZ 95B 29 95B OAG O8 O 0 1 N N N 0.480 30.279 -46.356 6.431 -2.149 1.078 OAG 95B 30 95B H1 H1 H 0 1 N N N 1.430 33.061 -47.388 -5.812 -1.457 2.332 H1 95B 31 95B H2 H2 H 0 1 N N N -1.551 32.067 -47.640 -8.146 -3.117 0.134 H2 95B 32 95B H3 H3 H 0 1 N N N -3.373 35.088 -48.192 -6.122 -4.102 -1.837 H3 95B 33 95B H4 H4 H 0 1 N N N -2.183 37.253 -48.295 -4.287 -2.897 -2.946 H4 95B 34 95B H5 H5 H 0 1 N N N 0.269 37.350 -48.052 -3.370 -0.848 -1.950 H5 95B 35 95B H6 H6 H 0 1 N N N 2.033 33.467 -46.869 -2.776 0.664 -1.099 H6 95B 36 95B H7 H7 H 0 1 N N N 4.303 35.309 -46.557 -2.618 2.139 1.417 H7 95B 37 95B H8 H8 H 0 1 N N N 6.023 33.720 -49.378 -3.677 5.365 0.031 H8 95B 38 95B H9 H9 H 0 1 N N N 5.570 33.313 -45.885 -1.122 2.417 -1.228 H9 95B 39 95B H10 H10 H 0 1 N N N 3.980 33.334 -45.049 -0.778 3.374 0.233 H10 95B 40 95B H11 H11 H 0 1 N N N 3.096 31.748 -46.833 -0.315 1.288 1.491 H11 95B 41 95B H12 H12 H 0 1 N N N 4.763 31.638 -47.493 -0.659 0.331 0.030 H12 95B 42 95B H13 H13 H 0 1 N N N 5.613 30.787 -45.359 1.192 1.477 -1.156 H13 95B 43 95B H14 H14 H 0 1 N N N 4.022 31.056 -44.571 1.536 2.434 0.305 H14 95B 44 95B H15 H15 H 0 1 N N N 4.646 28.628 -45.349 1.998 0.347 1.562 H15 95B 45 95B H16 H16 H 0 1 N N N 4.263 29.231 -46.997 1.654 -0.609 0.101 H16 95B 46 95B H17 H17 H 0 1 N N N 2.005 29.254 -46.396 3.643 1.294 -0.529 H17 95B 47 95B H18 H18 H 0 1 N N N 0.815 28.112 -42.367 5.331 1.644 -1.156 H18 95B 48 95B H19 H19 H 0 1 N N N -1.642 28.065 -42.138 7.649 1.955 -1.904 H19 95B 49 95B H20 H20 H 0 1 N N N -3.097 29.065 -43.869 9.389 0.342 -1.257 H20 95B 50 95B H21 H21 H 0 1 N N N -3.110 30.169 -45.919 9.472 -1.563 1.049 H21 95B 51 95B H22 H22 H 0 1 N N N 1.428 30.226 -46.321 6.514 -1.985 2.027 H22 95B 52 # 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 95B OXT C DOUB N N 1 95B O C SING N N 2 95B C CA SING N N 3 95B CAJ CAL DOUB Y N 4 95B CAJ CAN SING Y N 5 95B CAL CAY SING Y N 6 95B CAN CBC DOUB Y N 7 95B CAY OAF SING N N 8 95B CAY CBA DOUB Y N 9 95B OAC CAW DOUB N N 10 95B CBC CBA SING Y N 11 95B CBC CAW SING N N 12 95B CBA OAH SING N N 13 95B CAW N SING N N 14 95B N CA SING N N 15 95B CA CB SING N N 16 95B CAP CB SING N N 17 95B CAP CAO SING N N 18 95B OAG CAZ SING N N 19 95B OAE CAX SING N N 20 95B CAQ NAS SING N N 21 95B CAQ CAO SING N N 22 95B NAS CAV SING N N 23 95B CAZ CAX DOUB Y N 24 95B CAZ CBB SING Y N 25 95B CAX CAK SING Y N 26 95B CAV CBB SING N N 27 95B CAV OAB DOUB N N 28 95B CBB CAM DOUB Y N 29 95B CAK CAI DOUB Y N 30 95B CAM CAI SING Y N 31 95B OAH H1 SING N N 32 95B OAF H2 SING N N 33 95B CAL H3 SING N N 34 95B CAJ H4 SING N N 35 95B CAN H5 SING N N 36 95B N H6 SING N N 37 95B CA H7 SING N N 38 95B O H8 SING N N 39 95B CB H9 SING N N 40 95B CB H10 SING N N 41 95B CAP H11 SING N N 42 95B CAP H12 SING N N 43 95B CAO H13 SING N N 44 95B CAO H14 SING N N 45 95B CAQ H15 SING N N 46 95B CAQ H16 SING N N 47 95B NAS H17 SING N N 48 95B CAM H18 SING N N 49 95B CAI H19 SING N N 50 95B CAK H20 SING N N 51 95B OAE H21 SING N N 52 95B OAG H22 SING N N 53 # 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 95B InChI InChI 1.03 "InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1" 95B InChIKey InChI 1.03 KQPFLOCEYZIIRD-ZDUSSCGKSA-N 95B SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O" 95B SMILES CACTVS 3.385 "OC(=O)[CH](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O" 95B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O" 95B SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)O)NC(=O)c2cccc(c2O)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 95B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]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 95B "Create component" 2017-04-21 EBI 95B "Initial release" 2018-05-16 RCSB #