data_2B1 # _chem_comp.id 2B1 _chem_comp.name "(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N4 O5 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-18 _chem_comp.pdbx_modified_date 2014-02-28 _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 394.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2B1 _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 4MQP _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 2B1 OAC OAC O 0 1 N N N 23.971 3.127 25.819 -4.709 2.562 -1.469 OAC 2B1 1 2B1 PAZ PAZ P 0 1 N N N 24.252 3.627 27.312 -4.381 2.389 -0.036 PAZ 2B1 2 2B1 OAD OAD O 0 1 N N N 25.632 3.044 27.799 -3.273 3.474 0.395 OAD 2B1 3 2B1 OAE OAE O 0 1 N N N 23.052 3.237 28.272 -5.711 2.600 0.847 OAE 2B1 4 2B1 OAQ OAQ O 0 1 N N N 24.333 5.272 27.253 -3.805 0.906 0.208 OAQ 2B1 5 2B1 CAL CAL C 0 1 N N N 24.713 6.014 28.425 -2.690 0.376 -0.512 CAL 2B1 6 2B1 CAT CAT C 0 1 Y N N 24.256 7.363 28.397 -2.411 -1.028 -0.044 CAT 2B1 7 2B1 CAJ CAJ C 0 1 Y N N 25.205 8.367 28.347 -3.194 -1.607 0.938 CAJ 2B1 8 2B1 NAO NAO N 0 1 Y N N 24.858 9.726 28.340 -2.958 -2.835 1.355 NAO 2B1 9 2B1 CAS CAS C 0 1 Y N N 23.578 10.112 28.411 -1.975 -3.560 0.860 CAS 2B1 10 2B1 CAA CAA C 0 1 N N N 23.265 11.501 28.409 -1.749 -4.959 1.372 CAA 2B1 11 2B1 CAU CAU C 0 1 Y N N 22.594 9.124 28.467 -1.146 -3.049 -0.128 CAU 2B1 12 2B1 OAB OAB O 0 1 N N N 21.311 9.556 28.543 -0.135 -3.800 -0.637 OAB 2B1 13 2B1 CAW CAW C 0 1 Y N N 22.895 7.731 28.471 -1.370 -1.758 -0.596 CAW 2B1 14 2B1 CAK CAK C 0 1 N N N 21.948 6.694 28.530 -0.499 -1.165 -1.673 CAK 2B1 15 2B1 NAM NAM N 0 1 N N N 20.612 7.128 28.913 0.641 -0.481 -1.058 NAM 2B1 16 2B1 NAN NAN N 0 1 N N N 19.680 6.370 28.967 1.797 -0.844 -1.319 NAN 2B1 17 2B1 CAV CAV C 0 1 Y N N 18.514 6.909 29.362 2.860 -0.205 -0.745 CAV 2B1 18 2B1 NAP NAP N 0 1 Y N N 17.336 6.286 29.413 4.100 -0.504 -0.949 NAP 2B1 19 2B1 CAX CAX C 0 1 Y N N 16.315 7.067 29.860 5.033 0.211 -0.316 CAX 2B1 20 2B1 CAH CAH C 0 1 Y N N 15.031 6.710 30.020 6.440 0.080 -0.374 CAH 2B1 21 2B1 CAF CAF C 0 1 Y N N 14.079 7.620 30.477 7.241 0.908 0.349 CAF 2B1 22 2B1 CAG CAG C 0 1 Y N N 14.460 8.915 30.795 6.697 1.898 1.157 CAG 2B1 23 2B1 CAI CAI C 0 1 Y N N 15.797 9.249 30.628 5.332 2.051 1.235 CAI 2B1 24 2B1 CAY CAY C 0 1 Y N N 16.680 8.347 30.171 4.493 1.213 0.502 CAY 2B1 25 2B1 SAR SAR S 0 1 Y N N 18.310 8.504 29.880 2.737 1.147 0.373 SAR 2B1 26 2B1 H1 H1 H 0 1 N N N 26.015 2.516 27.108 -3.010 3.419 1.324 H1 2B1 27 2B1 H2 H2 H 0 1 N N N 22.386 2.776 27.776 -6.113 3.474 0.750 H2 2B1 28 2B1 H3 H3 H 0 1 N N N 24.287 5.517 29.309 -2.918 0.365 -1.578 H3 2B1 29 2B1 H4 H4 H 0 1 N N N 25.811 6.016 28.499 -1.813 0.999 -0.335 H4 2B1 30 2B1 H5 H5 H 0 1 N N N 26.250 8.096 28.312 -4.009 -1.045 1.369 H5 2B1 31 2B1 H6 H6 H 0 1 N N N 24.194 12.087 28.345 -2.328 -5.663 0.775 H6 2B1 32 2B1 H7 H7 H 0 1 N N N 22.626 11.731 27.544 -0.689 -5.206 1.299 H7 2B1 33 2B1 H8 H8 H 0 1 N N N 22.733 11.758 29.337 -2.065 -5.021 2.414 H8 2B1 34 2B1 H9 H9 H 0 1 N N N 20.726 8.808 28.576 -0.387 -4.333 -1.403 H9 2B1 35 2B1 H10 H10 H 0 1 N N N 21.887 6.225 27.537 -0.136 -1.960 -2.325 H10 2B1 36 2B1 H11 H11 H 0 1 N N N 22.294 5.952 29.265 -1.079 -0.451 -2.258 H11 2B1 37 2B1 H12 H12 H 0 1 N N N 14.730 5.699 29.790 6.882 -0.684 -0.997 H12 2B1 38 2B1 H13 H13 H 0 1 N N N 13.048 7.317 30.583 8.313 0.795 0.294 H13 2B1 39 2B1 H14 H14 H 0 1 N N N 13.743 9.636 31.159 7.346 2.548 1.725 H14 2B1 40 2B1 H15 H15 H 0 1 N N N 16.131 10.247 30.869 4.910 2.820 1.865 H15 2B1 41 # 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 2B1 OAC PAZ DOUB N N 1 2B1 OAQ PAZ SING N N 2 2B1 OAQ CAL SING N N 3 2B1 PAZ OAD SING N N 4 2B1 PAZ OAE SING N N 5 2B1 NAO CAJ DOUB Y N 6 2B1 NAO CAS SING Y N 7 2B1 CAJ CAT SING Y N 8 2B1 CAT CAL SING N N 9 2B1 CAT CAW DOUB Y N 10 2B1 CAA CAS SING N N 11 2B1 CAS CAU DOUB Y N 12 2B1 CAU CAW SING Y N 13 2B1 CAU OAB SING N N 14 2B1 CAW CAK SING N N 15 2B1 CAK NAM SING N N 16 2B1 NAM NAN DOUB N N 17 2B1 NAN CAV SING N N 18 2B1 CAV NAP DOUB Y N 19 2B1 CAV SAR SING Y N 20 2B1 NAP CAX SING Y N 21 2B1 CAX CAH DOUB Y N 22 2B1 CAX CAY SING Y N 23 2B1 SAR CAY SING Y N 24 2B1 CAH CAF SING Y N 25 2B1 CAY CAI DOUB Y N 26 2B1 CAF CAG DOUB Y N 27 2B1 CAI CAG SING Y N 28 2B1 OAD H1 SING N N 29 2B1 OAE H2 SING N N 30 2B1 CAL H3 SING N N 31 2B1 CAL H4 SING N N 32 2B1 CAJ H5 SING N N 33 2B1 CAA H6 SING N N 34 2B1 CAA H7 SING N N 35 2B1 CAA H8 SING N N 36 2B1 OAB H9 SING N N 37 2B1 CAK H10 SING N N 38 2B1 CAK H11 SING N N 39 2B1 CAH H12 SING N N 40 2B1 CAF H13 SING N N 41 2B1 CAG H14 SING N N 42 2B1 CAI H15 SING N N 43 # 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 2B1 SMILES ACDLabs 12.01 "O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C" 2B1 InChI InChI 1.03 "InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+" 2B1 InChIKey InChI 1.03 IRSQGYHNYSBCCK-HTXNQAPBSA-N 2B1 SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O" 2B1 SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O" 2B1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/c2nc3ccccc3s2)O" 2B1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)CN=Nc2nc3ccccc3s2)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 2B1 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" 2B1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[[(E)-1,3-benzothiazol-2-yldiazenyl]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2B1 "Create component" 2013-09-18 RCSB 2B1 "Initial release" 2014-03-05 RCSB #