data_AZW # _chem_comp.id AZW _chem_comp.name "4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N2 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-04 _chem_comp.pdbx_modified_date 2016-02-12 _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 322.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2N9Q _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 AZW P P P 0 1 N N N -3.846 -7.992 -10.224 -6.038 -0.261 0.470 P AZW 1 AZW OP1 OP1 O 0 1 N N N -3.889 -8.637 -11.556 -6.736 0.979 0.064 OP1 AZW 2 AZW OP2 OP2 O 0 1 N N N -3.906 -6.516 -10.154 -6.526 -1.481 -0.459 OP2 AZW 3 AZW "O5'" "O5'" O 0 1 N N N -2.502 -8.466 -9.518 -4.449 -0.061 0.302 "O5'" AZW 4 AZW "C5'" "C5'" C 0 1 N N N -1.266 -8.316 -10.208 -3.841 0.343 -0.926 "C5'" AZW 5 AZW C1A C1A C 0 1 Y N N -0.173 -7.951 -9.236 -2.348 0.434 -0.742 C1A AZW 6 AZW C2A C2A C 0 1 Y N N 0.596 -6.801 -9.457 -1.777 1.625 -0.328 C2A AZW 7 AZW C6A C6A C 0 1 Y N N 0.100 -8.780 -8.139 -1.556 -0.675 -0.981 C6A AZW 8 AZW C3A C3A C 0 1 Y N N 1.644 -6.486 -8.588 -0.411 1.716 -0.156 C3A AZW 9 AZW C5A C5A C 0 1 Y N N 1.150 -8.463 -7.270 -0.189 -0.599 -0.813 C5A AZW 10 AZW C4A C4A C 0 1 Y N N 1.924 -7.318 -7.497 0.396 0.601 -0.401 C4A AZW 11 AZW N5A N5A N 0 1 N N N 3.014 -7.025 -6.654 1.750 0.684 -0.234 N5A AZW 12 AZW C1B C1B C 0 1 Y N N 7.495 -6.773 -4.344 6.590 -0.096 0.045 C1B AZW 13 AZW C2B C2B C 0 1 Y N N 7.685 -7.221 -5.666 6.019 -1.287 -0.368 C2B AZW 14 AZW C6B C6B C 0 1 Y N N 6.197 -6.601 -3.848 5.797 1.011 0.290 C6B AZW 15 AZW C3B C3B C 0 1 Y N N 6.580 -7.490 -6.477 4.653 -1.378 -0.539 C3B AZW 16 AZW C5B C5B C 0 1 Y N N 5.092 -6.870 -4.663 4.431 0.937 0.119 C5B AZW 17 AZW C4B C4B C 0 1 Y N N 5.283 -7.314 -5.978 3.846 -0.264 -0.294 C4B AZW 18 AZW N5B N5B N 0 1 N N N 4.173 -7.589 -6.799 2.492 -0.346 -0.461 N5B AZW 19 AZW "C3'" "C3'" C 0 1 N N N 8.683 -6.467 -3.456 8.082 -0.006 0.235 "C3'" AZW 20 AZW "O3'" "O3'" O 0 1 N N N 9.909 -6.751 -4.120 8.414 -0.362 1.579 "O3'" AZW 21 AZW H2 H2 H 0 1 N N N -3.968 -6.159 -11.032 -6.109 -2.328 -0.248 H2 AZW 22 AZW "H5'" "H5'" H 0 1 N N N -1.010 -9.263 -10.706 -4.067 -0.389 -1.701 "H5'" AZW 23 AZW "H5''" "H5''" H 0 0 N N N -1.364 -7.521 -10.961 -4.231 1.317 -1.221 "H5''" AZW 24 AZW H2A H2A H 0 1 N N N 0.379 -6.159 -10.298 -2.402 2.485 -0.139 H2A1 AZW 25 AZW H6A H6A H 0 1 N N N -0.499 -9.662 -7.965 -2.009 -1.602 -1.300 H2A2 AZW 26 AZW H3A H3A H 0 1 N N N 2.238 -5.600 -8.758 0.033 2.646 0.166 H3A1 AZW 27 AZW H5A H5A H 0 1 N N N 1.363 -9.101 -6.425 0.428 -1.466 -1.000 H3A2 AZW 28 AZW H2B H2B H 0 1 N N N 8.684 -7.356 -6.052 6.644 -2.147 -0.557 H2B1 AZW 29 AZW H6B H6B H 0 1 N N N 6.048 -6.260 -2.834 6.249 1.936 0.617 H2B2 AZW 30 AZW H3B H3B H 0 1 N N N 6.726 -7.834 -7.490 4.208 -2.309 -0.858 H3B1 AZW 31 AZW H5B H5B H 0 1 N N N 4.092 -6.735 -4.278 3.813 1.802 0.310 H3B2 AZW 32 AZW "H3'" "H3'" H 0 1 N N N 8.662 -5.402 -3.183 8.578 -0.689 -0.455 "H3'1" AZW 33 AZW "H3''" "H3''" H 0 0 N N N 8.618 -7.081 -2.545 8.413 1.013 0.037 "H3'2" AZW 34 AZW H3 H3 H 0 1 N N N 10.636 -6.551 -3.542 9.361 -0.327 1.773 H3 AZW 35 AZW OP3 OP3 O 0 1 N Y N ? ? ? -6.378 -0.589 2.010 OP3 AZW 36 AZW HOP3 HOP3 H 0 0 N Y N ? ? ? -7.319 -0.721 2.185 HOP3 AZW 37 # 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 AZW OP1 P DOUB N N 1 AZW P OP2 SING N N 2 AZW P "O5'" SING N N 3 AZW "C5'" "O5'" SING N N 4 AZW "C5'" C1A SING N N 5 AZW C2A C1A DOUB Y N 6 AZW C2A C3A SING Y N 7 AZW C1A C6A SING Y N 8 AZW C3A C4A DOUB Y N 9 AZW C6A C5A DOUB Y N 10 AZW C4A C5A SING Y N 11 AZW C4A N5A SING N N 12 AZW N5B N5A DOUB N N 13 AZW N5B C4B SING N N 14 AZW C3B C4B DOUB Y N 15 AZW C3B C2B SING Y N 16 AZW C4B C5B SING Y N 17 AZW C2B C1B DOUB Y N 18 AZW C5B C6B DOUB Y N 19 AZW C1B C6B SING Y N 20 AZW C1B "C3'" SING N N 21 AZW "O3'" "C3'" SING N N 22 AZW OP2 H2 SING N N 23 AZW "C5'" "H5'" SING N N 24 AZW "C5'" "H5''" SING N N 25 AZW C2A H2A SING N N 26 AZW C6A H6A SING N N 27 AZW C3A H3A SING N N 28 AZW C5A H5A SING N N 29 AZW C2B H2B SING N N 30 AZW C6B H6B SING N N 31 AZW C3B H3B SING N N 32 AZW C5B H5B SING N N 33 AZW "C3'" "H3'" SING N N 34 AZW "C3'" "H3''" SING N N 35 AZW "O3'" H3 SING N N 36 AZW P OP3 SING N N 37 AZW OP3 HOP3 SING N N 38 # 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 AZW SMILES ACDLabs 12.01 "P(O)(OCc1ccc(cc1)\N=N\c2ccc(cc2)CO)(O)=O" AZW InChI InChI 1.03 "InChI=1S/C14H15N2O5P/c17-9-11-1-5-13(6-2-11)15-16-14-7-3-12(4-8-14)10-21-22(18,19)20/h1-8,17H,9-10H2,(H2,18,19,20)/b16-15+" AZW InChIKey InChI 1.03 VKJQDDQQGBKCEZ-FOCLMDBBSA-N AZW SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2" AZW SMILES CACTVS 3.385 "OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2" AZW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CO)/N=N/c2ccc(cc2)COP(=O)(O)O" AZW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CO)N=Nc2ccc(cc2)COP(=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 AZW "SYSTEMATIC NAME" ACDLabs 12.01 "4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate" AZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[(E)-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]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 AZW "Create component" 2015-12-04 RCSB AZW "Modify atom id" 2016-02-03 RCSB AZW "Initial release" 2016-02-17 RCSB #