data_2B9 # _chem_comp.id 2B9 _chem_comp.name "[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N4 O6 P" _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 366.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2B9 _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 4MQR _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 2B9 OAE OAE O 0 1 N N N -8.636 -36.047 -28.621 -4.098 2.971 -1.179 OAE 2B9 1 2B9 PAY PAY P 0 1 N N N -7.479 -36.503 -27.680 -4.597 2.179 -0.033 PAY 2B9 2 2B9 OAF OAF O 0 1 N N N -7.823 -36.032 -26.160 -4.266 2.953 1.339 OAF 2B9 3 2B9 OAC OAC O 0 1 N N N -6.183 -35.964 -28.123 -6.189 1.985 -0.169 OAC 2B9 4 2B9 OAR OAR O 0 1 N N N -7.492 -38.131 -27.692 -3.879 0.738 -0.023 OAR 2B9 5 2B9 CAM CAM C 0 1 N N N -7.004 -38.837 -28.859 -2.459 0.576 -0.019 CAM 2B9 6 2B9 CAW CAW C 0 1 N N N -7.471 -40.160 -28.807 -2.122 -0.893 -0.010 CAW 2B9 7 2B9 CAL CAL C 0 1 N N N -6.546 -41.181 -28.613 -3.108 -1.822 -0.007 CAL 2B9 8 2B9 NAP NAP N 0 1 N N N -6.954 -42.531 -28.547 -2.819 -3.138 0.002 NAP 2B9 9 2B9 CAT CAT C 0 1 N N N -8.244 -42.861 -28.671 -1.539 -3.582 0.008 CAT 2B9 10 2B9 CAA CAA C 0 1 N N N -8.634 -44.222 -28.618 -1.263 -5.063 0.018 CAA 2B9 11 2B9 CAV CAV C 0 1 N N N -9.166 -41.850 -28.879 -0.501 -2.702 0.005 CAV 2B9 12 2B9 OAD OAD O 0 1 N N N -10.460 -42.229 -28.996 0.783 -3.151 0.010 OAD 2B9 13 2B9 CAX CAX C 0 1 N N N -8.832 -40.474 -28.907 -0.775 -1.314 -0.010 CAX 2B9 14 2B9 CAG CAG C 0 1 N N N -9.743 -39.469 -29.208 0.280 -0.368 -0.013 CAG 2B9 15 2B9 NAN NAN N 0 1 N N N -11.067 -39.691 -29.322 1.528 -0.775 -0.003 NAN 2B9 16 2B9 NAQ NAQ N 0 1 N N N -11.709 -38.708 -29.858 2.488 0.086 -0.007 NAQ 2B9 17 2B9 CAS CAS C 0 1 N N N -13.054 -38.722 -29.912 3.755 -0.328 0.004 CAS 2B9 18 2B9 OAB OAB O 0 1 N N N -13.744 -39.686 -29.581 4.007 -1.522 0.016 OAB 2B9 19 2B9 CAU CAU C 0 1 Y N N -13.633 -37.657 -30.617 4.859 0.662 -0.000 CAU 2B9 20 2B9 CAJ CAJ C 0 1 Y N N -13.040 -36.401 -30.735 6.195 0.249 0.010 CAJ 2B9 21 2B9 CAH CAH C 0 1 Y N N -13.651 -35.406 -31.512 7.191 1.205 0.006 CAH 2B9 22 2B9 NAO NAO N 0 1 Y N N -14.850 -35.674 -32.209 6.896 2.490 -0.008 NAO 2B9 23 2B9 CAI CAI C 0 1 Y N N -15.428 -36.948 -32.109 5.650 2.922 -0.019 CAI 2B9 24 2B9 CAK CAK C 0 1 Y N N -14.811 -37.924 -31.327 4.593 2.034 -0.020 CAK 2B9 25 2B9 H1 H1 H 0 1 N N N -8.656 -35.576 -26.150 -4.565 2.491 2.134 H1 2B9 26 2B9 H2 H2 H 0 1 N N N -6.309 -35.438 -28.904 -6.687 2.813 -0.181 H2 2B9 27 2B9 H3 H3 H 0 1 N N N -5.904 -38.832 -28.863 -2.038 1.040 -0.910 H3 2B9 28 2B9 H4 H4 H 0 1 N N N -7.376 -38.348 -29.771 -2.042 1.050 0.870 H4 2B9 29 2B9 H5 H5 H 0 1 N N N -5.499 -40.937 -28.511 -4.140 -1.503 -0.012 H5 2B9 30 2B9 H6 H6 H 0 1 N N N -7.748 -44.851 -28.445 -2.207 -5.609 0.019 H6 2B9 31 2B9 H7 H7 H 0 1 N N N -9.352 -44.366 -27.797 -0.689 -5.332 -0.869 H7 2B9 32 2B9 H8 H8 H 0 1 N N N -9.105 -44.506 -29.571 -0.694 -5.321 0.911 H8 2B9 33 2B9 H9 H9 H 0 1 N N N -10.518 -43.177 -28.959 0.862 -4.115 0.016 H9 2B9 34 2B9 H10 H10 H 0 1 N N N -9.373 -38.465 -29.357 0.057 0.689 -0.024 H10 2B9 35 2B9 H14 H14 H 0 1 N N N -12.109 -36.194 -30.228 6.443 -0.802 0.022 H14 2B9 36 2B9 H15 H15 H 0 1 N N N -13.201 -34.426 -31.578 8.226 0.896 0.014 H15 2B9 37 2B9 H16 H16 H 0 1 N N N -16.345 -37.172 -32.634 5.455 3.984 -0.030 H16 2B9 38 2B9 H17 H17 H 0 1 N N N -15.251 -38.908 -31.267 3.575 2.395 -0.029 H17 2B9 39 2B9 H18 H18 H 0 1 N N N -6.271 -43.248 -28.406 -3.544 -3.782 0.004 H18 2B9 40 # 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 2B9 NAO CAI DOUB Y N 1 2B9 NAO CAH SING Y N 2 2B9 CAI CAK SING Y N 3 2B9 CAH CAJ DOUB Y N 4 2B9 CAK CAU DOUB Y N 5 2B9 CAJ CAU SING Y N 6 2B9 CAU CAS SING N N 7 2B9 CAS NAQ SING N N 8 2B9 CAS OAB DOUB N N 9 2B9 NAQ NAN DOUB N N 10 2B9 NAN CAG SING N N 11 2B9 CAG CAX DOUB N Z 12 2B9 OAD CAV SING N N 13 2B9 CAX CAV SING N N 14 2B9 CAX CAW SING N N 15 2B9 CAV CAT DOUB N N 16 2B9 CAM CAW SING N N 17 2B9 CAM OAR SING N N 18 2B9 CAW CAL DOUB N N 19 2B9 CAT CAA SING N N 20 2B9 CAT NAP SING N N 21 2B9 OAE PAY DOUB N N 22 2B9 CAL NAP SING N N 23 2B9 OAC PAY SING N N 24 2B9 OAR PAY SING N N 25 2B9 PAY OAF SING N N 26 2B9 OAF H1 SING N N 27 2B9 OAC H2 SING N N 28 2B9 CAM H3 SING N N 29 2B9 CAM H4 SING N N 30 2B9 CAL H5 SING N N 31 2B9 CAA H6 SING N N 32 2B9 CAA H7 SING N N 33 2B9 CAA H8 SING N N 34 2B9 OAD H9 SING N N 35 2B9 CAG H10 SING N N 36 2B9 CAJ H14 SING N N 37 2B9 CAH H15 SING N N 38 2B9 CAI H16 SING N N 39 2B9 CAK H17 SING N N 40 2B9 NAP H18 SING N N 41 # 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 2B9 SMILES ACDLabs 12.01 "O=P(OCC=1C(\C(O)=C(NC=1)C)=C\N=N\C(=O)c2ccncc2)(O)O" 2B9 InChI InChI 1.03 "InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+" 2B9 InChIKey InChI 1.03 GXGBRTHJGGLQAZ-UMMCPOKDSA-N 2B9 SMILES_CANONICAL CACTVS 3.385 "CC1=C(O)C(=C/N=NC(=O)c2ccncc2)\C(=CN1)CO[P](O)(O)=O" 2B9 SMILES CACTVS 3.385 "CC1=C(O)C(=CN=NC(=O)c2ccncc2)C(=CN1)CO[P](O)(O)=O" 2B9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(/C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O)O)O" 2B9 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(=CN=NC(=O)c2ccncc2)C(=CN1)COP(=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 2B9 "SYSTEMATIC NAME" ACDLabs 12.01 "[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate" 2B9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(4Z)-6-methyl-5-oxidanyl-4-[[(E)-pyridin-4-ylcarbonyldiazenyl]methylidene]-1H-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 2B9 "Create component" 2013-09-18 RCSB 2B9 "Initial release" 2014-03-05 RCSB #