data_7BN # _chem_comp.id 7BN _chem_comp.name ;(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H39 N5 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-29 _chem_comp.pdbx_modified_date 2017-05-26 _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 621.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BN _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 5LZG _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 7BN C4 C1 C 0 1 N N R 21.924 8.253 20.840 10.745 0.221 -0.243 C4 7BN 1 7BN C5 C2 C 0 1 N N R 22.128 6.901 20.114 9.600 1.183 -0.569 C5 7BN 2 7BN C6 C3 C 0 1 N N N 20.795 6.409 19.559 9.848 1.829 -1.934 C6 7BN 3 7BN C3 C4 C 0 1 N N R 23.342 8.747 21.301 10.459 -0.466 1.096 C3 7BN 4 7BN O2 O1 O 0 1 N N N 25.584 9.144 20.651 8.795 -1.762 2.280 O2 7BN 5 7BN C2 C5 C 0 1 N N R 24.256 8.725 20.164 9.106 -1.179 1.013 C2 7BN 6 7BN O3 O2 O 0 1 N N N 23.151 10.089 21.871 11.486 -1.420 1.373 O3 7BN 7 7BN O4 O3 O 0 1 N N N 21.326 9.214 19.953 10.849 -0.765 -1.273 O4 7BN 8 7BN O6 O4 O 0 1 N N N 20.983 5.032 19.103 8.843 2.812 -2.186 O6 7BN 9 7BN O5 O5 O 0 1 N N N 23.052 6.949 19.105 8.367 0.461 -0.600 O5 7BN 10 7BN C1 C6 C 0 1 N N S 24.391 7.286 19.603 8.024 -0.162 0.639 C1 7BN 11 7BN CBQ C7 C 0 1 N N N 25.306 7.154 18.423 6.679 -0.877 0.495 CBQ 7BN 12 7BN CBE C8 C 0 1 N N N 25.568 5.651 18.262 5.577 0.154 0.243 CBE 7BN 13 7BN NAA N1 N 0 1 N N N 26.596 5.440 17.229 4.290 -0.531 0.105 NAA 7BN 14 7BN CAB C9 C 0 1 N N N 27.903 5.716 17.436 3.169 0.181 -0.123 CAB 7BN 15 7BN OAD O6 O 0 1 N N N 28.327 6.119 18.537 3.226 1.389 -0.215 OAD 7BN 16 7BN CAC C10 C 0 1 N N N 28.796 5.339 16.238 1.844 -0.523 -0.265 CAC 7BN 17 7BN CAE C11 C 0 1 N N N 30.140 4.707 16.628 0.742 0.508 -0.517 CAE 7BN 18 7BN CAF C12 C 0 1 Y N N 30.008 3.690 17.762 -0.582 -0.197 -0.659 CAF 7BN 19 7BN CAH C13 C 0 1 Y N N 28.962 2.908 18.069 -1.708 0.045 0.053 CAH 7BN 20 7BN NAG N2 N 0 1 Y N N 30.977 3.440 18.607 -0.878 -1.180 -1.516 NAG 7BN 21 7BN NAJ N3 N 0 1 Y N N 30.591 2.521 19.465 -2.105 -1.528 -1.343 NAJ 7BN 22 7BN NAI N4 N 0 1 Y N N 29.320 2.187 19.147 -2.641 -0.819 -0.412 NAI 7BN 23 7BN CAR C14 C 0 1 N N R 28.601 1.265 19.942 -4.023 -0.926 0.061 CAR 7BN 24 7BN CBA C15 C 0 1 N N N 27.933 2.147 20.996 -4.027 -1.270 1.528 CBA 7BN 25 7BN OBC O7 O 0 1 N N N 26.891 2.791 20.645 -4.122 -2.422 1.878 OBC 7BN 26 7BN OBB O8 O 0 1 N N N 28.392 2.221 22.148 -3.924 -0.296 2.446 OBB 7BN 27 7BN OAS O9 O 0 1 N N N 27.658 0.734 19.021 -4.693 0.321 -0.138 OAS 7BN 28 7BN CAQ C16 C 0 1 N N N 29.474 0.156 20.493 -4.747 -2.024 -0.723 CAQ 7BN 29 7BN CAP C17 C 0 1 N N S 28.583 -0.875 21.201 -6.207 -2.089 -0.265 CAP 7BN 30 7BN OBD O10 O 0 1 N N N 29.472 -2.002 21.483 -6.909 -3.061 -1.042 OBD 7BN 31 7BN CAO C18 C 0 1 N N R 27.450 -1.354 20.273 -6.853 -0.714 -0.458 CAO 7BN 32 7BN NAN N5 N 0 1 N N N 26.547 -2.185 21.050 -8.229 -0.744 0.045 NAN 7BN 33 7BN CAL C19 C 0 1 N N N 25.902 -3.250 20.529 -9.227 -1.181 -0.747 CAL 7BN 34 7BN OAM O11 O 0 1 N N N 25.953 -3.546 19.336 -8.987 -1.549 -1.878 OAM 7BN 35 7BN CAK C20 C 0 1 N N N 25.092 -4.018 21.540 -10.642 -1.212 -0.229 CAK 7BN 36 7BN CAT C21 C 0 1 N N R 26.713 -0.138 19.696 -6.048 0.333 0.315 CAT 7BN 37 7BN CAU C22 C 0 1 N N R 25.647 -0.453 18.652 -6.652 1.719 0.078 CAU 7BN 38 7BN OAZ O12 O 0 1 N N N 26.133 -1.298 17.653 -6.721 1.975 -1.326 OAZ 7BN 39 7BN CAV C23 C 0 1 N N R 25.173 0.878 17.959 -5.775 2.779 0.747 CAV 7BN 40 7BN OAY O13 O 0 1 N N N 24.817 1.853 18.963 -5.706 2.523 2.152 OAY 7BN 41 7BN CAW C24 C 0 1 N N N 23.965 0.588 17.051 -6.379 4.165 0.510 CAW 7BN 42 7BN OAX O14 O 0 1 N N N 23.701 1.729 16.208 -5.501 5.163 1.034 OAX 7BN 43 7BN H1 H1 H 0 1 N N N 21.294 8.096 21.728 11.680 0.776 -0.175 H1 7BN 44 7BN H2 H2 H 0 1 N N N 22.454 6.174 20.872 9.548 1.958 0.196 H2 7BN 45 7BN H3 H3 H 0 1 N N N 20.483 7.043 18.716 10.830 2.303 -1.938 H3 7BN 46 7BN H4 H4 H 0 1 N N N 20.027 6.441 20.346 9.811 1.064 -2.710 H4 7BN 47 7BN H5 H5 H 0 1 N N N 23.707 8.064 22.083 10.431 0.280 1.890 H5 7BN 48 7BN H6 H6 H 0 1 N N N 25.530 10.025 21.001 9.442 -2.414 2.582 H6 7BN 49 7BN H7 H7 H 0 1 N N N 23.906 9.399 19.368 9.151 -1.960 0.254 H7 7BN 50 7BN H8 H8 H 0 1 N N N 22.549 10.039 22.604 12.372 -1.038 1.432 H8 7BN 51 7BN H9 H9 H 0 1 N N N 21.207 10.038 20.411 11.030 -0.400 -2.150 H9 7BN 52 7BN H10 H10 H 0 1 N N N 20.165 4.700 18.751 8.938 3.263 -3.036 H10 7BN 53 7BN H11 H11 H 0 1 N N N 24.697 6.600 20.407 7.951 0.595 1.419 H11 7BN 54 7BN H12 H12 H 0 1 N N N 26.249 7.689 18.608 6.725 -1.573 -0.343 H12 7BN 55 7BN H13 H13 H 0 1 N N N 24.826 7.558 17.519 6.460 -1.427 1.411 H13 7BN 56 7BN H14 H14 H 0 1 N N N 24.638 5.147 17.962 5.531 0.849 1.081 H14 7BN 57 7BN H15 H15 H 0 1 N N N 25.918 5.235 19.218 5.797 0.703 -0.673 H15 7BN 58 7BN H16 H16 H 0 1 N N N 26.316 5.078 16.340 4.244 -1.497 0.179 H16 7BN 59 7BN H17 H17 H 0 1 N N N 28.999 6.252 15.659 1.890 -1.219 -1.103 H17 7BN 60 7BN H18 H18 H 0 1 N N N 28.247 4.621 15.611 1.625 -1.072 0.651 H18 7BN 61 7BN H19 H19 H 0 1 N N N 30.559 4.199 15.747 0.696 1.203 0.321 H19 7BN 62 7BN H20 H20 H 0 1 N N N 30.824 5.506 16.950 0.961 1.057 -1.433 H20 7BN 63 7BN H21 H21 H 0 1 N N N 28.015 2.865 17.551 -1.837 0.780 0.834 H21 7BN 64 7BN H22 H22 H 0 1 N N N 27.853 2.806 22.667 -3.931 -0.566 3.375 H22 7BN 65 7BN H23 H23 H 0 1 N N N 30.017 -0.330 19.669 -4.709 -1.796 -1.788 H23 7BN 66 7BN H24 H24 H 0 1 N N N 30.195 0.576 21.210 -4.264 -2.983 -0.537 H24 7BN 67 7BN H25 H25 H 0 1 N N N 28.166 -0.450 22.126 -6.247 -2.367 0.789 H25 7BN 68 7BN H26 H26 H 0 1 N N N 30.175 -1.716 22.055 -6.549 -3.955 -0.972 H26 7BN 69 7BN H27 H27 H 0 1 N N N 27.885 -1.936 19.447 -6.859 -0.460 -1.518 H27 7BN 70 7BN H28 H28 H 0 1 N N N 26.397 -1.958 22.012 -8.421 -0.449 0.950 H28 7BN 71 7BN H29 H29 H 0 1 N N N 24.578 -4.853 21.041 -10.949 -0.204 0.050 H29 7BN 72 7BN H30 H30 H 0 1 N N N 25.759 -4.412 22.321 -11.306 -1.592 -1.006 H30 7BN 73 7BN H31 H31 H 0 1 N N N 24.347 -3.350 21.997 -10.695 -1.862 0.644 H31 7BN 74 7BN H32 H32 H 0 1 N N N 26.239 0.407 20.526 -6.077 0.101 1.380 H32 7BN 75 7BN H33 H33 H 0 1 N N N 24.780 -0.906 19.155 -7.655 1.756 0.504 H33 7BN 76 7BN H34 H34 H 0 1 N N N 26.176 -2.188 17.983 -5.863 1.958 -1.771 H34 7BN 77 7BN H35 H35 H 0 1 N N N 25.998 1.259 17.339 -4.772 2.742 0.322 H35 7BN 78 7BN H36 H36 H 0 1 N N N 25.589 2.091 19.462 -6.564 2.540 2.597 H36 7BN 79 7BN H37 H37 H 0 1 N N N 23.082 0.382 17.673 -6.514 4.324 -0.559 H37 7BN 80 7BN H38 H38 H 0 1 N N N 24.183 -0.288 16.422 -7.345 4.231 1.012 H38 7BN 81 7BN H39 H39 H 0 1 N N N 22.955 1.545 15.650 -5.821 6.068 0.919 H39 7BN 82 # 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 7BN OAX CAW SING N N 1 7BN CAC CAE SING N N 2 7BN CAC CAB SING N N 3 7BN CAE CAF SING N N 4 7BN CAW CAV SING N N 5 7BN NAA CAB SING N N 6 7BN NAA CBE SING N N 7 7BN CAB OAD DOUB N N 8 7BN OAZ CAU SING N N 9 7BN CAF CAH DOUB Y N 10 7BN CAF NAG SING Y N 11 7BN CAV CAU SING N N 12 7BN CAV OAY SING N N 13 7BN CAH NAI SING Y N 14 7BN CBE CBQ SING N N 15 7BN CBQ C1 SING N N 16 7BN NAG NAJ DOUB Y N 17 7BN CAU CAT SING N N 18 7BN OAS CAT SING N N 19 7BN OAS CAR SING N N 20 7BN O6 C6 SING N N 21 7BN O5 C1 SING N N 22 7BN O5 C5 SING N N 23 7BN NAI NAJ SING Y N 24 7BN NAI CAR SING N N 25 7BN OAM CAL DOUB N N 26 7BN C6 C5 SING N N 27 7BN C1 C2 SING N N 28 7BN CAT CAO SING N N 29 7BN CAR CAQ SING N N 30 7BN CAR CBA SING N N 31 7BN O4 C4 SING N N 32 7BN C5 C4 SING N N 33 7BN C2 O2 SING N N 34 7BN C2 C3 SING N N 35 7BN CAO NAN SING N N 36 7BN CAO CAP SING N N 37 7BN CAQ CAP SING N N 38 7BN CAL NAN SING N N 39 7BN CAL CAK SING N N 40 7BN OBC CBA DOUB N N 41 7BN C4 C3 SING N N 42 7BN CBA OBB SING N N 43 7BN CAP OBD SING N N 44 7BN C3 O3 SING N N 45 7BN C4 H1 SING N N 46 7BN C5 H2 SING N N 47 7BN C6 H3 SING N N 48 7BN C6 H4 SING N N 49 7BN C3 H5 SING N N 50 7BN O2 H6 SING N N 51 7BN C2 H7 SING N N 52 7BN O3 H8 SING N N 53 7BN O4 H9 SING N N 54 7BN O6 H10 SING N N 55 7BN C1 H11 SING N N 56 7BN CBQ H12 SING N N 57 7BN CBQ H13 SING N N 58 7BN CBE H14 SING N N 59 7BN CBE H15 SING N N 60 7BN NAA H16 SING N N 61 7BN CAC H17 SING N N 62 7BN CAC H18 SING N N 63 7BN CAE H19 SING N N 64 7BN CAE H20 SING N N 65 7BN CAH H21 SING N N 66 7BN OBB H22 SING N N 67 7BN CAQ H23 SING N N 68 7BN CAQ H24 SING N N 69 7BN CAP H25 SING N N 70 7BN OBD H26 SING N N 71 7BN CAO H27 SING N N 72 7BN NAN H28 SING N N 73 7BN CAK H29 SING N N 74 7BN CAK H30 SING N N 75 7BN CAK H31 SING N N 76 7BN CAT H32 SING N N 77 7BN CAU H33 SING N N 78 7BN OAZ H34 SING N N 79 7BN CAV H35 SING N N 80 7BN OAY H36 SING N N 81 7BN CAW H37 SING N N 82 7BN CAW H38 SING N N 83 7BN OAX H39 SING N N 84 # 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 7BN InChI InChI 1.03 ;InChI=1S/C24H39N5O14/c1-10(32)26-17-12(33)6-24(23(40)41,43-22(17)18(36)13(34)8-30)29-7-11(27-28-29)2-3-16(35)25-5-4-14-19(37)21(39)20(38)15(9-31)42-14/h7,12-15,17-22,30-31,33-34,36-39H,2-6,8-9H2,1H3,(H,25,35)(H,26,32)(H,40,41)/t12-,13+,14-,15+,17+,18+,19-,20-,21+,22+,24+/m0/s1 ; 7BN InChIKey InChI 1.03 AWGVVHYVQYXEMI-QRSXIJLLSA-N 7BN SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(CCC(=O)NCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)C(O)=O" 7BN SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(n2cc(CCC(=O)NCC[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nn2)C(O)=O" 7BN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)n2cc(nn2)CCC(=O)NCC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O" 7BN SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc(nn2)CCC(=O)NCCC3C(C(C(C(O3)CO)O)O)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 7BN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic 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 7BN "Create component" 2016-09-29 EBI 7BN "Initial release" 2017-05-31 RCSB #