data_UAM # _chem_comp.id UAM _chem_comp.name "Amicoumacin A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-25 _chem_comp.pdbx_modified_date 2014-10-10 _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 423.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UAM _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 4RB5 _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 UAM CAO CAO C 0 1 N N N 103.118 23.447 -14.454 -2.057 -0.065 1.289 CAO UAM 1 UAM CAW CAW C 0 1 Y N N 103.976 24.353 -15.063 -3.128 -1.091 1.026 CAW UAM 2 UAM CAM CAM C 0 1 Y N N 105.243 23.948 -15.469 -3.486 -1.981 2.018 CAM UAM 3 UAM CAK CAK C 0 1 Y N N 106.107 24.859 -16.072 -4.468 -2.929 1.784 CAK UAM 4 UAM CAL CAL C 0 1 Y N N 105.703 26.175 -16.271 -5.102 -2.998 0.559 CAL UAM 5 UAM CAV CAV C 0 1 Y N N 104.437 26.585 -15.860 -4.757 -2.110 -0.450 CAV UAM 6 UAM OAH OAH O 0 1 N N N 103.990 27.858 -16.029 -5.376 -2.172 -1.656 OAH UAM 7 UAM CAX CAX C 0 1 Y N N 103.568 25.670 -15.262 -3.766 -1.150 -0.215 CAX UAM 8 UAM CAU CAU C 0 1 N N N 102.308 26.092 -14.846 -3.389 -0.189 -1.272 CAU UAM 9 UAM OAG OAG O 0 1 N N N 102.032 27.292 -14.871 -4.033 -0.091 -2.298 OAG UAM 10 UAM OAR OAR O 0 1 N N N 101.413 25.170 -14.354 -2.293 0.581 -1.048 OAR UAM 11 UAM CBD CBD C 0 1 N N S 101.689 23.821 -14.785 -2.193 1.101 0.309 CBD UAM 12 UAM CBC CBC C 0 1 N N S 100.765 22.847 -14.042 -0.962 2.003 0.416 CBC UAM 13 UAM CAP CAP C 0 1 N N N 99.298 23.126 -14.374 -1.098 3.170 -0.564 CAP UAM 14 UAM CAY CAY C 0 1 N N N 98.481 21.868 -14.051 0.071 4.138 -0.370 CAY UAM 15 UAM CAB CAB C 0 1 N N N 98.426 20.965 -15.285 0.003 5.238 -1.432 CAB UAM 16 UAM CAA CAA C 0 1 N N N 97.060 22.249 -13.629 -0.015 4.768 1.022 CAA UAM 17 UAM NAQ NAQ N 0 1 N N N 100.980 22.989 -12.590 0.240 1.231 0.092 NAQ UAM 18 UAM CAT CAT C 0 1 N N N 101.362 21.971 -11.801 1.438 1.611 0.579 CAT UAM 19 UAM OAF OAF O 0 1 N N N 101.549 20.820 -12.195 1.520 2.593 1.286 OAF UAM 20 UAM CBA CBA C 0 1 N N S 101.549 22.333 -10.324 2.674 0.817 0.246 CBA UAM 21 UAM OAI OAI O 0 1 N N N 101.874 23.722 -10.204 3.823 1.479 0.777 OAI UAM 22 UAM CBB CBB C 0 1 N N S 100.256 22.029 -9.572 2.562 -0.581 0.858 CBB UAM 23 UAM OAJ OAJ O 0 1 N N N 99.842 20.702 -9.893 1.491 -1.291 0.232 OAJ UAM 24 UAM CAZ CAZ C 0 1 N N S 100.479 22.130 -8.064 3.873 -1.340 0.640 CAZ UAM 25 UAM NAD NAD N 0 1 N N N 99.191 22.104 -7.344 3.810 -2.634 1.331 NAD UAM 26 UAM CAN CAN C 0 1 N N N 101.382 20.978 -7.616 4.086 -1.571 -0.857 CAN UAM 27 UAM CAS CAS C 0 1 N N N 102.095 21.337 -6.308 5.433 -2.208 -1.081 CAS UAM 28 UAM OAE OAE O 0 1 N N N 103.181 20.828 -6.021 6.152 -2.453 -0.136 OAE UAM 29 UAM NAC NAC N 0 1 N N N 101.462 22.219 -5.535 5.839 -2.505 -2.331 NAC UAM 30 UAM H1 H1 H 0 1 N N N 103.329 22.433 -14.825 -2.156 0.307 2.309 H1 UAM 31 UAM H2 H2 H 0 1 N N N 103.264 23.477 -13.364 -1.077 -0.528 1.166 H2 UAM 32 UAM H3 H3 H 0 1 N N N 105.557 22.926 -15.317 -2.997 -1.939 2.980 H3 UAM 33 UAM H4 H4 H 0 1 N N N 107.091 24.543 -16.385 -4.741 -3.622 2.567 H4 UAM 34 UAM H5 H5 H 0 1 N N N 106.371 26.879 -16.744 -5.865 -3.742 0.387 H5 UAM 35 UAM H6 H6 H 0 1 N N N 103.134 27.949 -15.627 -6.170 -1.625 -1.718 H6 UAM 36 UAM H7 H7 H 0 1 N N N 101.525 23.721 -15.868 -3.088 1.675 0.548 H7 UAM 37 UAM H8 H8 H 0 1 N N N 101.010 21.820 -14.352 -0.882 2.390 1.432 H8 UAM 38 UAM H9 H9 H 0 1 N N N 99.199 23.370 -15.442 -1.088 2.789 -1.586 H9 UAM 39 UAM H10 H10 H 0 1 N N N 98.934 23.970 -13.770 -2.037 3.692 -0.380 H10 UAM 40 UAM H11 H11 H 0 1 N N N 98.968 21.325 -13.228 1.011 3.597 -0.467 H11 UAM 41 UAM H12 H12 H 0 1 N N N 97.840 20.063 -15.054 -0.938 5.780 -1.335 H12 UAM 42 UAM H13 H13 H 0 1 N N N 97.951 21.508 -16.115 0.836 5.928 -1.294 H13 UAM 43 UAM H14 H14 H 0 1 N N N 99.447 20.675 -15.573 0.064 4.790 -2.424 H14 UAM 44 UAM H15 H15 H 0 1 N N N 97.102 22.898 -12.742 0.033 3.984 1.778 H15 UAM 45 UAM H16 H16 H 0 1 N N N 96.564 22.785 -14.452 0.818 5.458 1.160 H16 UAM 46 UAM H17 H17 H 0 1 N N N 96.492 21.338 -13.390 -0.956 5.309 1.119 H17 UAM 47 UAM H18 H18 H 0 1 N N N 100.834 23.886 -12.173 0.174 0.445 -0.473 H18 UAM 48 UAM H19 H19 H 0 1 N N N 102.358 21.716 -9.906 2.771 0.733 -0.836 H19 UAM 49 UAM H20 H20 H 0 1 N N N 101.989 23.943 -9.287 3.805 1.588 1.738 H20 UAM 50 UAM H21 H21 H 0 1 N N N 99.486 22.756 -9.871 2.365 -0.495 1.926 H21 UAM 51 UAM H22 H22 H 0 1 N N N 100.275 20.419 -10.690 1.600 -1.405 -0.722 H22 UAM 52 UAM H23 H23 H 0 1 N N N 100.993 23.079 -7.850 4.702 -0.755 1.039 H23 UAM 53 UAM H24 H24 H 0 1 N N N 99.357 22.171 -6.360 3.752 -2.508 2.330 H24 UAM 54 UAM H25 H25 H 0 1 N N N 98.628 22.876 -7.640 3.038 -3.189 0.991 H25 UAM 55 UAM H27 H27 H 0 1 N N N 100.770 20.077 -7.460 3.305 -2.229 -1.238 H27 UAM 56 UAM H28 H28 H 0 1 N N N 102.132 20.781 -8.396 4.043 -0.616 -1.382 H28 UAM 57 UAM H29 H29 H 0 1 N N N 101.867 22.504 -4.666 5.263 -2.309 -3.087 H29 UAM 58 UAM H30 H30 H 0 1 N N N 100.582 22.596 -5.824 6.706 -2.915 -2.475 H30 UAM 59 # 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 UAM CAL CAK SING Y N 1 UAM CAL CAV DOUB Y N 2 UAM CAK CAM DOUB Y N 3 UAM OAH CAV SING N N 4 UAM CAV CAX SING Y N 5 UAM CAM CAW SING Y N 6 UAM CAB CAY SING N N 7 UAM CAX CAW DOUB Y N 8 UAM CAX CAU SING N N 9 UAM CAW CAO SING N N 10 UAM OAG CAU DOUB N N 11 UAM CAU OAR SING N N 12 UAM CBD CAO SING N N 13 UAM CBD OAR SING N N 14 UAM CBD CBC SING N N 15 UAM CAP CAY SING N N 16 UAM CAP CBC SING N N 17 UAM CAY CAA SING N N 18 UAM CBC NAQ SING N N 19 UAM NAQ CAT SING N N 20 UAM OAF CAT DOUB N N 21 UAM CAT CBA SING N N 22 UAM CBA OAI SING N N 23 UAM CBA CBB SING N N 24 UAM OAJ CBB SING N N 25 UAM CBB CAZ SING N N 26 UAM CAZ CAN SING N N 27 UAM CAZ NAD SING N N 28 UAM CAN CAS SING N N 29 UAM CAS OAE DOUB N N 30 UAM CAS NAC SING N N 31 UAM CAO H1 SING N N 32 UAM CAO H2 SING N N 33 UAM CAM H3 SING N N 34 UAM CAK H4 SING N N 35 UAM CAL H5 SING N N 36 UAM OAH H6 SING N N 37 UAM CBD H7 SING N N 38 UAM CBC H8 SING N N 39 UAM CAP H9 SING N N 40 UAM CAP H10 SING N N 41 UAM CAY H11 SING N N 42 UAM CAB H12 SING N N 43 UAM CAB H13 SING N N 44 UAM CAB H14 SING N N 45 UAM CAA H15 SING N N 46 UAM CAA H16 SING N N 47 UAM CAA H17 SING N N 48 UAM NAQ H18 SING N N 49 UAM CBA H19 SING N N 50 UAM OAI H20 SING N N 51 UAM CBB H21 SING N N 52 UAM OAJ H22 SING N N 53 UAM CAZ H23 SING N N 54 UAM NAD H24 SING N N 55 UAM NAD H25 SING N N 56 UAM CAN H27 SING N N 57 UAM CAN H28 SING N N 58 UAM NAC H29 SING N N 59 UAM NAC H30 SING N N 60 # 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 UAM SMILES ACDLabs 12.01 "O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(cccc1O)C2)CC(C)C" UAM InChI InChI 1.03 "InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1" UAM InChIKey InChI 1.03 DCPWYLSPIAHJFU-YKRRISCLSA-N UAM SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1" UAM SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](O)[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2C(=O)O1" UAM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C(=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)N)N)O)O" UAM SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)NC(=O)C(C(C(CC(=O)N)N)O)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 UAM "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S,4S)-4-amino-2,3-dihydroxy-N~1~-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}hexanediamide (non-preferred name)" UAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S)-4-azanyl-N-[(1S)-3-methyl-1-[(3S)-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-3-yl]butyl]-2,3-bis(oxidanyl)hexanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UAM "Create component" 2014-09-25 RCSB UAM "Initial release" 2014-10-15 RCSB #