data_NGL # _chem_comp.id NGL _chem_comp.name ACETYLGALACTOSAMINE-4-SULFATE _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2008-10-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by ASG _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 301.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NGL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 NGL C1 C1 C 0 1 N N R 23.706 28.240 49.933 1.469 -0.128 1.544 C1 NGL 1 NGL C2 C2 C 0 1 N N R 22.303 27.677 49.696 -0.059 -0.171 1.561 C2 NGL 2 NGL C3 C3 C 0 1 N N R 21.562 27.866 51.012 -0.547 -1.128 0.467 C3 NGL 3 NGL C4 C4 C 0 1 N N R 22.240 27.134 52.182 0.081 -0.707 -0.866 C4 NGL 4 NGL C5 C5 C 0 1 N N R 23.708 27.609 52.259 1.600 -0.624 -0.700 C5 NGL 5 NGL C6 C6 C 0 1 N N N 24.560 26.853 53.272 2.236 -0.235 -2.036 C6 NGL 6 NGL C7 C7 C 0 1 N N N 21.173 27.810 47.561 -0.765 0.237 3.857 C7 NGL 7 NGL C8 C8 C 0 1 N N N 20.342 28.580 46.589 -1.240 -0.250 5.202 C8 NGL 8 NGL N N N 0 1 N N N 21.626 28.426 48.656 -0.522 -0.645 2.868 N NGL 9 NGL O1 O1 O 0 1 N Y N 24.451 28.167 48.778 1.932 0.739 2.580 O1 NGL 10 NGL O3 O3 O 0 1 N N N 20.180 27.475 50.884 -1.971 -1.066 0.367 O3 NGL 11 NGL O4 O4 O 0 1 N N N 22.202 25.734 51.952 -0.428 0.570 -1.253 O4 NGL 12 NGL O5 O5 O 0 1 N N N 24.358 27.481 50.973 1.925 0.357 0.282 O5 NGL 13 NGL O6 O6 O 0 1 N N N 24.344 25.446 53.206 3.655 -0.163 -1.885 O6 NGL 14 NGL O7 O7 O 0 1 N N N 21.408 26.618 47.311 -0.600 1.423 3.666 O7 NGL 15 NGL S S S 0 1 N N N 21.508 24.821 52.825 -1.107 0.383 -2.602 S NGL 16 NGL O1S O1S O 0 1 N N N 22.505 24.105 53.570 -1.535 1.677 -3.002 O1S NGL 17 NGL O2S O2S O 0 1 N N N 20.707 25.600 53.729 -0.250 -0.467 -3.351 O2S NGL 18 NGL O3S O3S O 0 1 N N N 20.670 23.889 52.123 -2.379 -0.418 -2.364 O3S NGL 19 NGL H1 H1 H 0 1 N N N 23.620 29.308 50.241 1.862 -1.131 1.709 H1 NGL 20 NGL H2 H2 H 0 1 N N N 22.342 26.609 49.376 -0.455 0.827 1.375 H2 NGL 21 NGL H3 H3 H 0 1 N N N 21.600 28.954 51.252 -0.241 -2.145 0.711 H3 NGL 22 NGL H4 H4 H 0 1 N N N 21.711 27.356 53.138 -0.161 -1.444 -1.632 H4 NGL 23 NGL H5 H5 H 0 1 N N N 23.638 28.672 52.586 1.984 -1.594 -0.384 H5 NGL 24 NGL H61 1H6 H 0 1 N N N 25.640 27.102 53.158 1.988 -0.984 -2.788 H61 NGL 25 NGL H62 2H6 H 0 1 N N N 24.398 27.239 54.305 1.854 0.735 -2.351 H62 NGL 26 NGL H81 1H8 H 0 1 N N N 19.963 28.065 45.674 -1.381 0.600 5.868 H81 NGL 27 NGL H82 2H8 H 0 1 N N N 19.477 29.028 47.132 -2.186 -0.779 5.083 H82 NGL 28 NGL H83 3H8 H 0 1 N N N 20.903 29.493 46.281 -0.497 -0.925 5.627 H83 NGL 29 NGL HN HN H 0 1 N N N 21.461 29.431 48.696 -0.653 -1.593 3.021 HN NGL 30 NGL HO1 HO1 H 0 1 N N N 25.322 28.516 48.925 2.898 0.739 2.535 HO1 NGL 31 NGL HO3 HO3 H 0 1 N N N 19.717 27.593 51.705 -2.323 -1.338 1.225 HO3 NGL 32 NGL HO6 HO6 H 0 1 N N N 24.875 24.974 53.837 4.016 0.083 -2.747 HO6 NGL 33 NGL HOS3 3HOS H 0 0 N N N 20.212 23.287 52.698 -2.803 -0.531 -3.226 HOS3 NGL 34 # 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 NGL C1 C2 SING N N 1 NGL C1 O1 SING N N 2 NGL C1 O5 SING N N 3 NGL C1 H1 SING N N 4 NGL C2 C3 SING N N 5 NGL C2 N SING N N 6 NGL C2 H2 SING N N 7 NGL C3 C4 SING N N 8 NGL C3 O3 SING N N 9 NGL C3 H3 SING N N 10 NGL C4 C5 SING N N 11 NGL C4 O4 SING N N 12 NGL C4 H4 SING N N 13 NGL C5 C6 SING N N 14 NGL C5 O5 SING N N 15 NGL C5 H5 SING N N 16 NGL C6 O6 SING N N 17 NGL C6 H61 SING N N 18 NGL C6 H62 SING N N 19 NGL C7 C8 SING N N 20 NGL C7 N SING N N 21 NGL C7 O7 DOUB N N 22 NGL C8 H81 SING N N 23 NGL C8 H82 SING N N 24 NGL C8 H83 SING N N 25 NGL N HN SING N N 26 NGL O1 HO1 SING N N 27 NGL O3 HO3 SING N N 28 NGL O4 S SING N N 29 NGL O6 HO6 SING N N 30 NGL S O1S DOUB N N 31 NGL S O2S DOUB N N 32 NGL S O3S SING N N 33 NGL O3S HOS3 SING N N 34 # 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 NGL SMILES ACDLabs 10.04 "O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO" NGL InChI InChI 1.02b "InChI=1/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1/f/h9,14H" NGL InChIKey InChI 1.02b WHCJUIFHMJFEFZ-QUMDZLEQDD NGL SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O" NGL SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O" NGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O" NGL SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)CO)OS(=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 NGL "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-galactopyranose" NGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NGL "Create component" 1999-07-08 EBI #