data_33V # _chem_comp.id 33V _chem_comp.name "(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H23 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-13 _chem_comp.pdbx_modified_date 2015-07-17 _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 333.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 33V _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 4QHC _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 33V S1 S1 S 0 1 N N N -10.688 13.561 -1.173 -0.681 -1.026 0.443 S1 33V 1 33V C2 C2 C 0 1 N N N -9.437 14.763 -1.574 -2.405 -1.079 1.032 C2 33V 2 33V C3 C3 C 0 1 N N R -9.305 15.227 -3.034 -3.356 -0.713 -0.083 C3 33V 3 33V N4 N4 N 0 1 N N N -9.425 14.280 -4.115 -3.684 0.718 0.052 N4 33V 4 33V C5 C5 C 0 1 N N N -10.641 13.560 -4.177 -2.828 1.589 -0.609 C5 33V 5 33V C6 C6 C 0 1 N N R -10.496 12.181 -3.553 -1.405 1.592 -0.025 C6 33V 6 33V C7 C7 C 0 1 N N N -11.684 11.396 -4.082 -0.718 2.918 -0.357 C7 33V 7 33V O8 O8 O 0 1 N N N -12.348 10.425 -3.359 -1.442 3.993 0.245 O8 33V 8 33V C31 C31 C 0 1 N N N -7.931 15.939 -3.159 -4.612 -1.538 0.027 C31 33V 9 33V O32 O32 O 0 1 N N N -7.359 15.934 -4.279 -5.606 -1.062 0.522 O32 33V 10 33V O33 O33 O 0 1 N N N -7.437 16.502 -2.142 -4.627 -2.802 -0.426 O33 33V 11 33V C61 C61 C 0 1 N N S -10.292 12.044 -2.036 -0.619 0.452 -0.627 C61 33V 12 33V C62 C62 C 0 1 N N R -8.810 11.663 -1.821 0.838 0.885 -0.803 C62 33V 13 33V N63 N63 N 0 1 N N N -8.262 10.494 -2.793 1.619 -0.197 -1.458 N63 33V 14 33V N64 N64 N 0 1 N N N -7.185 10.451 -2.183 2.937 -0.147 -0.833 N64 33V 15 33V C65 C65 C 0 1 N N R -7.686 10.109 -0.767 2.651 0.081 0.604 C65 33V 16 33V C66 C66 C 0 1 N N N -8.547 11.278 -0.567 1.501 1.102 0.577 C66 33V 17 33V C67 C67 C 0 1 N N N -6.598 9.250 -2.839 3.719 -1.373 -0.999 C67 33V 18 33V S68 S68 S 0 1 N N N -5.150 9.081 -2.070 5.354 -1.099 -0.247 S68 33V 19 33V C69 C69 C 0 1 N N N -5.217 9.256 -0.468 4.927 -0.492 1.413 C69 33V 20 33V C70 C70 C 0 1 N N N -6.422 9.852 0.205 3.893 0.636 1.286 C70 33V 21 33V H2 H2 H 0 1 N N N -8.468 14.333 -1.281 -2.634 -2.084 1.386 H2 33V 22 33V H1 H1 H 0 1 N N N -9.640 15.657 -0.966 -2.527 -0.371 1.853 H1 33V 23 33V H3 H3 H 0 1 N N N -10.070 16.003 -3.185 -2.880 -0.892 -1.047 H3 33V 24 33V H41 H41 H 0 1 N N N -8.681 13.617 -4.025 -3.784 0.976 1.022 H41 33V 25 33V H7 H7 H 0 1 N N N -11.417 14.119 -3.634 -2.776 1.300 -1.659 H7 33V 26 33V H6 H6 H 0 1 N N N -10.938 13.448 -5.230 -3.236 2.598 -0.545 H6 33V 27 33V H8 H8 H 0 1 N N N -9.605 11.731 -4.016 -1.455 1.468 1.057 H8 33V 28 33V H9 H9 H 0 1 N N N -12.445 12.146 -4.344 0.301 2.906 0.028 H9 33V 29 33V H72 H72 H 0 1 N N N -11.330 10.898 -4.996 -0.696 3.055 -1.438 H72 33V 30 33V H81 H81 H 0 1 N N N -13.055 10.067 -3.883 -1.063 4.866 0.076 H81 33V 31 33V H5 H5 H 0 1 N N N -6.603 16.896 -2.371 -5.455 -3.291 -0.333 H5 33V 32 33V H13 H13 H 0 1 N N N -10.947 11.258 -1.633 -1.039 0.205 -1.602 H13 33V 33 33V H14 H14 H 0 1 N N N -8.216 12.558 -2.060 0.890 1.799 -1.394 H14 33V 34 33V H15 H15 H 0 1 N N N -8.173 10.773 -3.749 1.684 -0.043 -2.453 H15 33V 35 33V H16 H16 H 0 1 N N N -8.289 9.190 -0.805 2.326 -0.845 1.079 H16 33V 36 33V H17 H17 H 0 1 N N N -8.021 12.068 -0.011 1.889 2.118 0.659 H17 33V 37 33V H18 H18 H 0 1 N N N -9.469 11.005 -0.033 0.790 0.899 1.378 H18 33V 38 33V H20 H20 H 0 1 N N N -7.233 8.365 -2.686 3.217 -2.201 -0.499 H20 33V 39 33V H19 H19 H 0 1 N N N -6.456 9.417 -3.917 3.833 -1.597 -2.060 H19 33V 40 33V H21 H21 H 0 1 N N N -5.087 8.251 -0.040 4.507 -1.307 2.001 H21 33V 41 33V H22 H22 H 0 1 N N N -4.361 9.887 -0.188 5.824 -0.112 1.903 H22 33V 42 33V H23 H23 H 0 1 N N N -6.126 10.817 0.643 4.308 1.447 0.687 H23 33V 43 33V H24 H24 H 0 1 N N N -6.740 9.168 1.005 3.632 1.007 2.277 H24 33V 44 # 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 33V O32 C31 DOUB N N 1 33V C5 N4 SING N N 2 33V C5 C6 SING N N 3 33V N4 C3 SING N N 4 33V C7 C6 SING N N 5 33V C7 O8 SING N N 6 33V C6 C61 SING N N 7 33V C31 C3 SING N N 8 33V C31 O33 SING N N 9 33V C3 C2 SING N N 10 33V C67 N64 SING N N 11 33V C67 S68 SING N N 12 33V N63 N64 SING N N 13 33V N63 C62 SING N N 14 33V N64 C65 SING N N 15 33V S68 C69 SING N N 16 33V C61 C62 SING N N 17 33V C61 S1 SING N N 18 33V C62 C66 SING N N 19 33V C2 S1 SING N N 20 33V C65 C66 SING N N 21 33V C65 C70 SING N N 22 33V C69 C70 SING N N 23 33V C2 H2 SING N N 24 33V C2 H1 SING N N 25 33V C3 H3 SING N N 26 33V N4 H41 SING N N 27 33V C5 H7 SING N N 28 33V C5 H6 SING N N 29 33V C6 H8 SING N N 30 33V C7 H9 SING N N 31 33V C7 H72 SING N N 32 33V O8 H81 SING N N 33 33V O33 H5 SING N N 34 33V C61 H13 SING N N 35 33V C62 H14 SING N N 36 33V N63 H15 SING N N 37 33V C65 H16 SING N N 38 33V C66 H17 SING N N 39 33V C66 H18 SING N N 40 33V C67 H20 SING N N 41 33V C67 H19 SING N N 42 33V C69 H21 SING N N 43 33V C69 H22 SING N N 44 33V C70 H23 SING N N 45 33V C70 H24 SING N N 46 # 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 33V SMILES ACDLabs 12.01 "O=C(O)C1NCC(C(SC1)C2NN3C(C2)CCSC3)CO" 33V InChI InChI 1.03 "InChI=1S/C13H23N3O3S2/c17-5-8-4-14-11(13(18)19)6-21-12(8)10-3-9-1-2-20-7-16(9)15-10/h8-12,14-15,17H,1-7H2,(H,18,19)/t8-,9+,10-,11+,12+/m1/s1" 33V InChIKey InChI 1.03 BYDOKGBTKWANQM-LVEVGFFFSA-N 33V SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1CN[C@@H](CS[C@@H]1[C@H]2C[C@@H]3CCSCN3N2)C(O)=O" 33V SMILES CACTVS 3.385 "OC[CH]1CN[CH](CS[CH]1[CH]2C[CH]3CCSCN3N2)C(O)=O" 33V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CSCN2[C@@H]1C[C@@H](N2)[C@@H]3[C@H](CN[C@@H](CS3)C(=O)O)CO" 33V SMILES "OpenEye OEToolkits" 1.7.6 "C1CSCN2C1CC(N2)C3C(CNC(CS3)C(=O)O)CO" # 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 33V "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid" 33V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R,6R,7S)-7-[(2R,3aR)-2,3,3a,4,5,7-hexahydro-1H-pyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-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 33V "Create component" 2014-06-13 RCSB 33V "Modify formula" 2014-11-01 RCSB 33V "Initial release" 2015-07-22 RCSB #