data_4SN # _chem_comp.id 4SN _chem_comp.name "(6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H32 N2 O14 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2015-07-31 _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 576.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SN _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 4ZWX _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 4SN C1 C1 C 0 1 N N S 3.301 9.588 81.827 1.938 1.065 -0.037 C1 4SN 1 4SN C2 C2 C 0 1 N N R 3.867 10.959 81.900 3.288 1.165 0.678 C2 4SN 2 4SN C3 C3 C 0 1 N N R 5.100 11.244 81.195 3.951 -0.215 0.696 C3 4SN 3 4SN C4 C4 C 0 1 N N R 5.970 10.192 80.665 3.007 -1.214 1.373 C4 4SN 4 4SN C6 C5 C 0 1 N N N 6.201 7.716 80.516 1.885 -1.692 -0.808 C6 4SN 5 4SN O2 O1 O 0 1 N N N 2.893 11.949 81.563 4.142 2.105 -0.027 O2 4SN 6 4SN CBK C6 C 0 1 N N N 1.332 13.634 82.351 4.933 4.424 -0.332 CBK 4SN 7 4SN CBJ C7 C 0 1 N N N 2.617 12.866 82.552 4.076 3.391 0.354 CBJ 4SN 8 4SN OBL O2 O 0 1 N N N 3.282 13.063 83.486 3.330 3.720 1.245 OBL 4SN 9 4SN O3 O3 O 0 1 N N N 5.442 12.613 80.871 4.218 -0.644 -0.665 O3 4SN 10 4SN CBC C8 C 0 1 N N N 5.210 13.386 79.763 5.277 -1.447 -0.855 CBC 4SN 11 4SN OBH O4 O 0 1 N N N 5.667 14.465 79.803 5.958 -1.781 0.086 OBH 4SN 12 4SN CBD C9 C 0 1 N N N 4.457 12.923 78.561 5.617 -1.932 -2.240 CBD 4SN 13 4SN O4 O5 O 0 1 N N N 6.448 10.207 79.334 3.593 -2.541 1.331 O4 4SN 14 4SN CAZ C10 C 0 1 N N N 7.832 10.352 79.225 3.278 -3.379 2.330 CAZ 4SN 15 4SN OBF O6 O 0 1 N N N 8.276 10.538 78.169 2.536 -3.016 3.212 OBF 4SN 16 4SN CBB C11 C 0 1 N N N 8.796 10.250 80.397 3.848 -4.774 2.353 CBB 4SN 17 4SN C5 C12 C 0 1 N N S 5.608 8.797 81.158 1.668 -1.222 0.632 C5 4SN 18 4SN O6 O7 O 0 1 N N N 7.124 7.739 81.540 0.600 -1.849 -1.465 O6 4SN 19 4SN CAY C13 C 0 1 N N N 8.194 6.870 81.571 0.614 -2.259 -2.743 CAY 4SN 20 4SN OBE O8 O 0 1 N N N 8.259 5.975 80.870 1.667 -2.478 -3.295 OBE 4SN 21 4SN CBA C14 C 0 1 N N N 9.292 7.196 82.583 -0.681 -2.445 -3.490 CBA 4SN 22 4SN O5 O9 O 0 1 N N N 4.312 8.613 81.872 1.120 0.098 0.625 O5 4SN 23 4SN SAL S1 S 0 1 N N N 2.542 9.285 83.432 1.113 2.681 -0.001 SAL 4SN 24 4SN OAM O10 O 0 1 N N N 1.255 10.191 83.511 0.827 3.065 1.337 OAM 4SN 25 4SN OAN O11 O 0 1 N N N 3.662 9.494 84.481 1.741 3.581 -0.903 OAN 4SN 26 4SN NAK N1 N 0 1 N N N 2.065 7.667 83.296 -0.374 2.400 -0.673 NAK 4SN 27 4SN CAJ C15 C 0 1 N N N 0.911 7.603 82.412 -1.329 1.520 0.004 CAJ 4SN 28 4SN CAI C16 C 0 1 N N N -0.336 7.245 83.255 -2.721 1.717 -0.600 CAI 4SN 29 4SN CAH C17 C 0 1 N N N -0.130 6.029 84.205 -3.719 0.797 0.107 CAH 4SN 30 4SN CAG C18 C 0 1 N N N -1.500 5.705 84.769 -5.111 0.995 -0.497 CAG 4SN 31 4SN CAF C19 C 0 1 N N N -1.439 4.764 85.976 -6.109 0.075 0.210 CAF 4SN 32 4SN OAA O12 O 0 1 N N N -1.073 3.555 85.482 -7.409 0.260 -0.354 OAA 4SN 33 4SN SAB S2 S 0 1 N N N -1.453 2.213 86.332 -8.486 -0.610 0.277 SAB 4SN 34 4SN OAC O13 O 0 1 N N N -2.736 2.108 86.003 -9.650 -0.451 -0.524 OAC 4SN 35 4SN OAD O14 O 0 1 N N N -0.630 2.490 87.590 -7.885 -1.872 0.532 OAD 4SN 36 4SN NAE N2 N 0 1 N N N -0.690 0.899 85.811 -8.842 0.045 1.755 NAE 4SN 37 4SN H1 H1 H 0 1 N N N 2.551 9.455 81.033 2.096 0.761 -1.072 H1 4SN 38 4SN H2 H2 H 0 1 N N N 4.095 11.117 82.964 3.134 1.509 1.701 H2 4SN 39 4SN H3 H3 H 0 1 N N N 5.668 11.288 82.136 4.887 -0.163 1.252 H3 4SN 40 4SN H4 H4 H 0 1 N N N 6.894 10.375 81.232 2.847 -0.918 2.410 H4 4SN 41 4SN H5 H5 H 0 1 N N N 5.583 6.808 80.468 2.479 -0.953 -1.346 H5 4SN 42 4SN H6 H6 H 0 1 N N N 6.609 7.935 79.518 2.410 -2.647 -0.804 H6 4SN 43 4SN H7 H7 H 0 1 N N N 1.188 14.335 83.187 5.534 3.944 -1.103 H7 4SN 44 4SN H8 H8 H 0 1 N N N 1.385 14.196 81.407 4.294 5.181 -0.788 H8 4SN 45 4SN H9 H9 H 0 1 N N N 0.487 12.931 82.313 5.589 4.896 0.400 H9 4SN 46 4SN H10 H10 H 0 1 N N N 4.431 13.728 77.811 5.099 -2.872 -2.433 H10 4SN 47 4SN H11 H11 H 0 1 N N N 4.955 12.040 78.134 5.303 -1.188 -2.973 H11 4SN 48 4SN H12 H12 H 0 1 N N N 3.429 12.660 78.851 6.693 -2.087 -2.318 H12 4SN 49 4SN H13 H13 H 0 1 N N N 9.827 10.377 80.036 4.936 -4.721 2.388 H13 4SN 50 4SN H14 H14 H 0 1 N N N 8.565 11.036 81.131 3.482 -5.302 3.234 H14 4SN 51 4SN H15 H15 H 0 1 N N N 8.692 9.263 80.872 3.539 -5.308 1.455 H15 4SN 52 4SN H16 H16 H 0 1 N N N 6.251 8.803 82.050 0.978 -1.899 1.135 H16 4SN 53 4SN H17 H17 H 0 1 N N N 10.097 6.450 82.505 -0.954 -1.512 -3.983 H17 4SN 54 4SN H18 H18 H 0 1 N N N 9.698 8.197 82.373 -0.561 -3.229 -4.237 H18 4SN 55 4SN H19 H19 H 0 1 N N N 8.871 7.176 83.599 -1.467 -2.729 -2.789 H19 4SN 56 4SN H20 H20 H 0 1 N N N 1.821 7.310 84.197 -0.613 2.819 -1.515 H20 4SN 57 4SN H21 H21 H 0 1 N N N 1.074 6.832 81.645 -1.021 0.482 -0.125 H21 4SN 58 4SN H22 H22 H 0 1 N N N 0.762 8.578 81.925 -1.357 1.761 1.066 H22 4SN 59 4SN H23 H23 H 0 1 N N N -0.603 8.120 83.866 -3.029 2.755 -0.471 H23 4SN 60 4SN H24 H24 H 0 1 N N N -1.163 7.011 82.568 -2.694 1.475 -1.663 H24 4SN 61 4SN H25 H25 H 0 1 N N N 0.266 5.169 83.645 -3.411 -0.240 -0.022 H25 4SN 62 4SN H26 H26 H 0 1 N N N 0.565 6.291 85.016 -3.746 1.039 1.169 H26 4SN 63 4SN H27 H27 H 0 1 N N N -1.983 6.643 85.079 -5.419 2.033 -0.368 H27 4SN 64 4SN H28 H28 H 0 1 N N N -2.100 5.227 83.981 -5.084 0.753 -1.560 H28 4SN 65 4SN H29 H29 H 0 1 N N N -0.696 5.122 86.704 -5.801 -0.962 0.081 H29 4SN 66 4SN H30 H30 H 0 1 N N N -2.424 4.698 86.461 -6.136 0.317 1.272 H30 4SN 67 4SN H31 H31 H 0 1 N N N -0.961 0.113 86.367 -9.734 -0.048 2.125 H31 4SN 68 4SN H32 H32 H 0 1 N N N -0.931 0.730 84.855 -8.159 0.524 2.251 H32 4SN 69 # 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 4SN OBF CAZ DOUB N N 1 4SN CBD CBC SING N N 2 4SN CAZ O4 SING N N 3 4SN CAZ CBB SING N N 4 4SN O4 C4 SING N N 5 4SN CBC OBH DOUB N N 6 4SN CBC O3 SING N N 7 4SN C6 C5 SING N N 8 4SN C6 O6 SING N N 9 4SN C4 C5 SING N N 10 4SN C4 C3 SING N N 11 4SN OBE CAY DOUB N N 12 4SN O3 C3 SING N N 13 4SN C5 O5 SING N N 14 4SN C3 C2 SING N N 15 4SN O6 CAY SING N N 16 4SN O2 C2 SING N N 17 4SN O2 CBJ SING N N 18 4SN CAY CBA SING N N 19 4SN C1 O5 SING N N 20 4SN C1 C2 SING N N 21 4SN C1 SAL SING N N 22 4SN CBK CBJ SING N N 23 4SN CAJ CAI SING N N 24 4SN CAJ NAK SING N N 25 4SN CBJ OBL DOUB N N 26 4SN CAI CAH SING N N 27 4SN NAK SAL SING N N 28 4SN SAL OAM DOUB N N 29 4SN SAL OAN DOUB N N 30 4SN CAH CAG SING N N 31 4SN CAG CAF SING N N 32 4SN OAA CAF SING N N 33 4SN OAA SAB SING N N 34 4SN NAE SAB SING N N 35 4SN OAC SAB DOUB N N 36 4SN SAB OAD DOUB N N 37 4SN C1 H1 SING N N 38 4SN C2 H2 SING N N 39 4SN C3 H3 SING N N 40 4SN C4 H4 SING N N 41 4SN C6 H5 SING N N 42 4SN C6 H6 SING N N 43 4SN CBK H7 SING N N 44 4SN CBK H8 SING N N 45 4SN CBK H9 SING N N 46 4SN CBD H10 SING N N 47 4SN CBD H11 SING N N 48 4SN CBD H12 SING N N 49 4SN CBB H13 SING N N 50 4SN CBB H14 SING N N 51 4SN CBB H15 SING N N 52 4SN C5 H16 SING N N 53 4SN CBA H17 SING N N 54 4SN CBA H18 SING N N 55 4SN CBA H19 SING N N 56 4SN NAK H20 SING N N 57 4SN CAJ H21 SING N N 58 4SN CAJ H22 SING N N 59 4SN CAI H23 SING N N 60 4SN CAI H24 SING N N 61 4SN CAH H25 SING N N 62 4SN CAH H26 SING N N 63 4SN CAG H27 SING N N 64 4SN CAG H28 SING N N 65 4SN CAF H29 SING N N 66 4SN CAF H30 SING N N 67 4SN NAE H31 SING N N 68 4SN NAE H32 SING N N 69 # 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 4SN SMILES ACDLabs 12.01 "C1(OC(C(C(C1OC(C)=O)OC(=O)C)OC(C)=O)COC(C)=O)S(=O)(=O)NCCCCCOS(=O)(=O)N" 4SN InChI InChI 1.03 "InChI=1S/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16+,17+,18+,19-/m0/s1" 4SN InChIKey InChI 1.03 CXIJBWKOZIQDPV-VHPHOLNESA-N 4SN SMILES_CANONICAL CACTVS 3.385 "CC(=O)OC[C@@H]1O[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O" 4SN SMILES CACTVS 3.385 "CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O" 4SN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)OC[C@H]1[C@H](C([C@H]([C@@H](O1)S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=O)C)OC(=O)C" 4SN SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=O)C)OC(=O)C" # 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 4SN "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol" 4SN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2S,3R,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfamoyloxypentylsulfamoyl)oxan-2-yl]methyl ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4SN "Create component" 2015-05-21 RCSB 4SN "Initial release" 2015-08-05 RCSB #