data_NB1 # _chem_comp.id NB1 _chem_comp.name "(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-31 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 247.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NB1 _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 2J4G _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 NB1 C1 C1 C 0 1 N N R 1.297 -6.208 33.663 2.027 -1.185 -1.898 C1 NB1 1 NB1 C2 C2 C 0 1 N N R 1.860 -7.552 33.128 1.841 -1.112 -0.380 C2 NB1 2 NB1 C3 C3 C 0 1 N N R 2.733 -7.338 31.863 1.085 0.131 0.100 C3 NB1 3 NB1 C4 C4 C 0 1 N N S 2.092 -6.348 30.872 1.533 1.383 -0.651 C4 NB1 4 NB1 C5 C5 C 0 1 N N R 1.759 -5.009 31.585 1.457 1.144 -2.160 C5 NB1 5 NB1 C6 C6 C 0 1 N N N 1.041 -3.975 30.677 1.922 2.357 -2.962 C6 NB1 6 NB1 C7 C7 C 0 1 N N N 3.353 -7.216 35.074 0.411 -2.805 -0.902 C7 NB1 7 NB1 C8 C8 C 0 1 N N N 4.407 -7.542 36.119 -0.481 -3.992 -0.765 C8 NB1 8 NB1 CM CM C 0 1 N N N 5.891 -6.510 37.935 -2.822 -4.762 -0.164 CM NB1 9 NB1 N2 N2 N 0 1 N N N 2.729 -8.048 34.235 1.104 -2.320 0.075 N2 NB1 10 NB1 O3 O3 O 0 1 N N N 3.093 -8.578 31.266 1.345 0.302 1.495 O3 NB1 11 NB1 O4 O4 O 0 1 N N N 3.067 -6.174 29.860 0.672 2.453 -0.271 O4 NB1 12 NB1 O5 O5 O 0 1 N N N 0.889 -5.284 32.681 2.298 0.053 -2.536 O5 NB1 13 NB1 O6 O6 O 0 1 N N N -0.148 -4.555 30.157 1.829 2.048 -4.340 O6 NB1 14 NB1 S1 S1 S 0 1 N N N 2.605 -5.729 34.742 0.555 -2.060 -2.473 S1 NB1 15 NB1 C9 C9 C 0 1 N N N 4.771 -6.272 36.915 -1.892 -3.573 -0.366 C9 NB1 16 NB1 H1 H1 H 0 1 N N N 0.408 -6.443 34.294 2.873 -1.845 -2.119 H1 NB1 17 NB1 H2 H2 H 0 1 N N N 1.034 -8.272 32.921 2.832 -1.126 0.093 H2 NB1 18 NB1 H3 H3 H 0 1 N N N 3.682 -6.867 32.210 -0.000 0.005 0.004 H3 NB1 19 NB1 H4 H4 H 0 1 N N N 1.165 -6.790 30.437 2.552 1.653 -0.349 H4 NB1 20 NB1 HA HA H 0 1 N N N 3.627 -8.447 30.492 1.612 1.226 1.612 HA NB1 21 NB1 H5 H5 H 0 1 N N N 2.702 -4.559 31.973 0.424 0.938 -2.465 H5 NB1 22 NB1 HB HB H 0 1 N N N 2.672 -5.563 29.249 0.678 3.086 -1.006 HB NB1 23 NB1 H6C1 1H6C H 0 0 N N N 1.707 -3.583 29.873 2.957 2.591 -2.713 H6C1 NB1 24 NB1 H6C2 2H6C H 0 0 N N N 0.846 -3.012 31.204 1.286 3.214 -2.740 H6C2 NB1 25 NB1 H6 H6 H 0 1 N N N -0.587 -3.922 29.601 2.733 1.876 -4.656 H6 NB1 26 NB1 H8C1 1H8C H 0 0 N N N 5.306 -8.025 35.670 -0.057 -4.636 0.012 H8C1 NB1 27 NB1 H8C2 2H8C H 0 0 N N N 4.090 -8.377 36.786 -0.485 -4.546 -1.710 H8C2 NB1 28 NB1 H9C1 1H9C H 0 0 N N N 3.870 -5.837 37.406 -2.320 -2.907 -1.125 H9C1 NB1 29 NB1 H9C2 2H9C H 0 0 N N N 5.028 -5.431 36.229 -1.843 -3.007 0.571 H9C2 NB1 30 NB1 HMC1 1HMC H 0 0 N N N 6.154 -5.592 38.510 -2.431 -5.440 0.601 HMC1 NB1 31 NB1 HMC2 2HMC H 0 0 N N N 6.792 -6.945 37.444 -2.954 -5.327 -1.092 HMC2 NB1 32 NB1 HMC3 3HMC H 0 0 N N N 5.634 -7.351 38.621 -3.809 -4.417 0.162 HMC3 NB1 33 # 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 NB1 C1 C2 SING N N 1 NB1 C1 O5 SING N N 2 NB1 C1 S1 SING N N 3 NB1 C1 H1 SING N N 4 NB1 C2 C3 SING N N 5 NB1 C2 N2 SING N N 6 NB1 C2 H2 SING N N 7 NB1 C3 C4 SING N N 8 NB1 C3 O3 SING N N 9 NB1 C3 H3 SING N N 10 NB1 C4 C5 SING N N 11 NB1 C4 O4 SING N N 12 NB1 C4 H4 SING N N 13 NB1 C5 C6 SING N N 14 NB1 C5 O5 SING N N 15 NB1 C5 H5 SING N N 16 NB1 C6 O6 SING N N 17 NB1 C6 H6C1 SING N N 18 NB1 C6 H6C2 SING N N 19 NB1 C7 C8 SING N N 20 NB1 C7 N2 DOUB N N 21 NB1 C7 S1 SING N N 22 NB1 C8 C9 SING N N 23 NB1 C8 H8C1 SING N N 24 NB1 C8 H8C2 SING N N 25 NB1 CM C9 SING N N 26 NB1 CM HMC1 SING N N 27 NB1 CM HMC2 SING N N 28 NB1 CM HMC3 SING N N 29 NB1 O3 HA SING N N 30 NB1 O4 HB SING N N 31 NB1 O6 H6 SING N N 32 NB1 C9 H9C1 SING N N 33 NB1 C9 H9C2 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 NB1 SMILES ACDLabs 10.04 "N1=C(SC2OC(C(O)C(O)C12)CO)CCC" NB1 SMILES_CANONICAL CACTVS 3.341 "CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1" NB1 SMILES CACTVS 3.341 "CCCC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1" NB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O" NB1 SMILES "OpenEye OEToolkits" 1.5.0 "CCCC1=NC2C(C(C(OC2S1)CO)O)O" NB1 InChI InChI 1.03 "InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1" NB1 InChIKey InChI 1.03 QWOPEBCGKASVQP-QXOHVQIXSA-N # 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 NB1 "SYSTEMATIC NAME" ACDLabs 10.04 "(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" NB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]thiazole-6,7-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NB1 "Create component" 2006-08-31 RCSB NB1 "Modify descriptor" 2011-06-04 RCSB #