data_4MY # _chem_comp.id 4MY _chem_comp.name "Myo inositol 3,4,5,6 tetrakisphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 O18 P4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-12 _chem_comp.pdbx_modified_date 2012-06-29 _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 500.075 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4MY _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 4AXF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4MY C1 C1 C 0 1 N N R -20.767 -12.834 -10.728 0.719 2.474 -0.477 C1 4MY 1 4MY C2 C2 C 0 1 N N S -20.456 -11.386 -11.118 -0.683 2.533 0.132 C2 4MY 2 4MY C3 C3 C 0 1 N N S -20.074 -10.573 -9.882 -1.467 1.282 -0.269 C3 4MY 3 4MY P3 P3 P 0 1 N N N -20.604 -7.995 -10.288 -4.120 1.328 -0.588 P3 4MY 4 4MY C4 C4 C 0 1 N N R -18.943 -11.215 -9.078 -0.740 0.038 0.245 C4 4MY 5 4MY P4 P4 P 0 1 N N N -17.338 -9.967 -7.354 -2.064 -2.176 0.942 P4 4MY 6 4MY C5 C5 C 0 1 N N R -19.164 -12.703 -8.772 0.662 -0.021 -0.365 C5 4MY 7 4MY P5 P5 P 0 1 N N N -17.835 -14.111 -6.912 1.883 -2.347 -0.857 P5 4MY 8 4MY C6 C6 C 0 1 N N S -19.570 -13.487 -10.024 1.446 1.230 0.037 C6 4MY 9 4MY P6 P6 P 0 1 N N N -19.145 -16.119 -10.381 4.099 1.184 0.355 P6 4MY 10 4MY O11 O11 O 0 1 N N N -21.157 -13.579 -11.891 1.451 3.642 -0.102 O11 4MY 11 4MY O12 O12 O 0 1 N N N -19.389 -11.340 -12.079 -0.581 2.595 1.556 O12 4MY 12 4MY O13 O13 O 0 1 N N N -19.625 -9.281 -10.283 -2.777 1.337 0.300 O13 4MY 13 4MY O14 O14 O 0 1 N N N -18.785 -10.461 -7.876 -1.472 -1.131 -0.130 O14 4MY 14 4MY O15 O15 O 0 1 N N N -17.941 -13.249 -8.274 1.342 -1.183 0.115 O15 4MY 15 4MY O16 O16 O 0 1 N N N -19.856 -14.844 -9.675 2.756 1.174 -0.533 O16 4MY 16 4MY O23 O23 O 0 1 N N N -21.159 -8.016 -11.694 -4.064 2.426 -1.578 O23 4MY 17 4MY O24 O24 O 0 1 N N N -17.506 -8.499 -7.018 -2.936 -3.292 0.178 O24 4MY 18 4MY O25 O25 O 0 1 N N N -16.348 -14.386 -6.807 2.475 -3.554 0.029 O25 4MY 19 4MY O26 O26 O 0 1 N N N -17.928 -15.587 -11.107 4.162 -0.155 1.247 O26 4MY 20 4MY O33 O33 O 0 1 N N N -21.617 -8.284 -9.194 -4.245 -0.082 -1.356 O33 4MY 21 4MY O34 O34 O 0 1 N N N -17.069 -10.853 -6.156 -0.850 -2.887 1.725 O34 4MY 22 4MY O35 O35 O 0 1 N N N -18.665 -15.350 -7.139 0.771 -2.848 -1.694 O35 4MY 23 4MY O36 O36 O 0 1 N N N -18.796 -17.011 -9.216 5.383 1.244 -0.614 O36 4MY 24 4MY O43 O43 O 0 1 N N N -19.679 -6.820 -10.023 -5.398 1.533 0.370 O43 4MY 25 4MY O44 O44 O 0 1 N N N -16.406 -10.210 -8.514 -2.921 -1.457 1.911 O44 4MY 26 4MY O45 O45 O 0 1 N N N -18.418 -13.220 -5.839 3.044 -1.757 -1.804 O45 4MY 27 4MY O46 O46 O 0 1 N N N -20.227 -16.681 -11.282 4.095 2.369 1.242 O46 4MY 28 4MY H1 H1 H 0 1 N N N -21.605 -12.817 -10.016 0.641 2.427 -1.564 H1 4MY 29 4MY H2 H2 H 0 1 N N N -21.364 -10.944 -11.555 -1.201 3.420 -0.234 H2 4MY 30 4MY H3 H3 H 0 1 N N N -20.958 -10.481 -9.234 -1.545 1.235 -1.355 H3 4MY 31 4MY H4 H4 H 0 1 N N N -18.022 -11.132 -9.674 -0.662 0.085 1.331 H4 4MY 32 4MY H5 H5 H 0 1 N N N -19.960 -12.797 -8.018 0.585 -0.069 -1.451 H5 4MY 33 4MY H6 H6 H 0 1 N N N -18.720 -13.467 -10.722 1.524 1.277 1.123 H6 4MY 34 4MY HO11 HO11 H 0 0 N N N -21.349 -14.476 -11.643 1.047 4.471 -0.396 HO11 4MY 35 4MY HO12 HO12 H 0 0 N N N -19.209 -10.436 -12.310 -0.096 3.365 1.883 HO12 4MY 36 4MY HO24 HO24 H 0 0 N N N -16.981 -7.976 -7.612 -3.325 -3.957 0.763 HO24 4MY 37 4MY HO25 HO25 H 0 0 N N N -16.190 -15.318 -6.905 2.820 -4.292 -0.493 HO25 4MY 38 4MY HO26 HO26 H 0 0 N N N -18.045 -15.696 -12.044 4.167 -0.972 0.731 HO26 4MY 39 4MY HO33 HO33 H 0 0 N N N -22.470 -8.437 -9.584 -4.286 -0.848 -0.768 HO33 4MY 40 4MY HO34 HO34 H 0 0 N N N -16.337 -11.428 -6.345 -0.246 -3.378 1.151 HO34 4MY 41 4MY HO36 HO36 H 0 0 N N N -19.330 -17.796 -9.247 6.229 1.252 -0.147 HO36 4MY 42 4MY HO43 HO43 H 0 0 N N N -19.608 -6.289 -10.807 -6.244 1.537 -0.098 HO43 4MY 43 4MY HO45 HO45 H 0 0 N N N -19.214 -13.612 -5.499 3.807 -1.410 -1.322 HO45 4MY 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 4MY O11 C1 SING N N 1 4MY C2 C1 SING N N 2 4MY C1 C6 SING N N 3 4MY C1 H1 SING N N 4 4MY O12 C2 SING N N 5 4MY C2 C3 SING N N 6 4MY C2 H2 SING N N 7 4MY O13 C3 SING N N 8 4MY C3 C4 SING N N 9 4MY C3 H3 SING N N 10 4MY O23 P3 DOUB N N 11 4MY P3 O13 SING N N 12 4MY P3 O43 SING N N 13 4MY P3 O33 SING N N 14 4MY C4 C5 SING N N 15 4MY C4 O14 SING N N 16 4MY C4 H4 SING N N 17 4MY O44 P4 DOUB N N 18 4MY O14 P4 SING N N 19 4MY P4 O24 SING N N 20 4MY P4 O34 SING N N 21 4MY C6 C5 SING N N 22 4MY C5 O15 SING N N 23 4MY C5 H5 SING N N 24 4MY O15 P5 SING N N 25 4MY O35 P5 DOUB N N 26 4MY P5 O25 SING N N 27 4MY P5 O45 SING N N 28 4MY C6 O16 SING N N 29 4MY C6 H6 SING N N 30 4MY O46 P6 DOUB N N 31 4MY O26 P6 SING N N 32 4MY P6 O16 SING N N 33 4MY P6 O36 SING N N 34 4MY O11 HO11 SING N N 35 4MY O12 HO12 SING N N 36 4MY O24 HO24 SING N N 37 4MY O25 HO25 SING N N 38 4MY O26 HO26 SING N N 39 4MY O33 HO33 SING N N 40 4MY O34 HO34 SING N N 41 4MY O36 HO36 SING N N 42 4MY O43 HO43 SING N N 43 4MY O45 HO45 SING N N 44 # 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 4MY InChI InChI 1.03 "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1" 4MY InChIKey InChI 1.03 MRVYFOANPDTYBY-UZAAGFTCSA-N 4MY SMILES ACDLabs 12.01 "O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O" 4MY SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O" 4MY SMILES CACTVS 3.370 "O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O" 4MY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O" 4MY SMILES "OpenEye OEToolkits" 1.7.6 "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(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 4MY "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R,3R,4S,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]" 4MY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S,2R,3S,4S,5R,6R)-2,3-bis(oxidanyl)-4,5,6-triphosphonooxy-cyclohexyl] 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 4MY "Create component" 2012-06-12 EBI #