data_4IP # _chem_comp.id 4IP _chem_comp.name "INOSITOL-(1,3,4,5)-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 1999-07-08 _chem_comp.pdbx_modified_date 2014-10-08 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ITS _chem_comp.formula_weight 500.075 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4IP _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 1FGY _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 4IP C1 C1 C 0 1 N N N 11.699 37.586 7.957 -2.132 0.160 -0.200 C1 4IP 1 4IP O1 O1 O 0 1 N N N 10.905 38.413 8.779 -3.423 0.231 -0.808 O1 4IP 2 4IP C2 C2 C 0 1 N N S 12.782 36.981 8.838 -1.303 1.375 -0.620 C2 4IP 3 4IP O2 O2 O 0 1 N N N 13.542 38.029 9.445 -1.160 1.385 -2.042 O2 4IP 4 4IP C3 C3 C 0 1 N N S 13.680 36.083 8.008 0.079 1.299 0.032 C3 4IP 5 4IP O3 O3 O 0 1 N N N 14.703 35.541 8.835 0.854 2.434 -0.361 O3 4IP 6 4IP C4 C4 C 0 1 N N N 14.314 36.874 6.883 0.786 0.019 -0.419 C4 4IP 7 4IP O4 O4 O 0 1 N N N 15.136 35.981 6.122 2.077 -0.052 0.190 O4 4IP 8 4IP C5 C5 C 0 1 N N R 13.253 37.494 5.982 -0.043 -1.196 0.001 C5 4IP 9 4IP O5 O5 O 0 1 N N N 13.945 38.265 4.982 0.617 -2.392 -0.420 O5 4IP 10 4IP C6 C6 C 0 1 N N S 12.320 38.394 6.805 -1.426 -1.120 -0.650 C6 4IP 11 4IP O6 O6 O 0 1 N N N 11.188 38.738 5.997 -2.200 -2.255 -0.258 O6 4IP 12 4IP P1 P1 P 0 1 N N N 9.367 38.080 9.093 -4.790 0.288 0.040 P1 4IP 13 4IP O1P O1P O 0 1 N N N 8.877 39.142 10.001 -4.732 1.418 0.994 O1P 4IP 14 4IP O2P O2P O 0 1 N N N 9.435 36.728 9.698 -6.035 0.493 -0.961 O2P 4IP 15 4IP O3P O3P O 0 1 N N N 8.659 38.084 7.789 -4.976 -1.091 0.851 O3P 4IP 16 4IP P3 P3 P 0 1 N N N 14.931 33.967 9.014 1.444 3.500 0.692 P3 4IP 17 4IP O4P O4P O 0 1 N N N 16.089 33.809 9.943 2.254 2.792 1.709 O4P 4IP 18 4IP O5P O5P O 0 1 N N N 13.636 33.504 9.568 2.369 4.565 -0.083 O5P 4IP 19 4IP O6P O6P O 0 1 N N N 15.188 33.386 7.663 0.229 4.269 1.415 O6P 4IP 20 4IP P4 P4 P 0 1 N N N 16.748 36.057 6.020 3.444 -0.108 -0.659 P4 4IP 21 4IP O7P O7P O 0 1 N N N 17.212 37.230 6.800 4.702 -0.050 0.345 O7P 4IP 22 4IP O8P O8P O 0 1 N N N 17.140 34.754 6.604 3.495 -1.478 -1.504 O8P 4IP 23 4IP O9P O9P O 0 1 N N N 17.087 36.119 4.580 3.499 1.045 -1.585 O9P 4IP 24 4IP P5 P5 P 0 1 N N N 13.346 38.614 3.517 1.098 -3.535 0.606 P5 4IP 25 4IP OPF OP51 O 0 1 N N N 12.956 37.336 2.881 1.915 -4.667 -0.196 OPF 4IP 26 4IP OPG OP52 O 0 1 N N N 14.417 39.319 2.766 1.973 -2.935 1.639 OPG 4IP 27 4IP OPH OP53 O 0 1 N N N 12.217 39.525 3.830 -0.187 -4.199 1.312 OPH 4IP 28 4IP H1 H1 H 0 1 N N N 11.093 36.774 7.530 -2.241 0.152 0.885 H1 4IP 29 4IP H2 H2 H 0 1 N N N 12.300 36.372 9.617 -1.806 2.287 -0.299 H2 4IP 30 4IP HO2 HO2 H 0 1 N N N 14.219 37.652 9.995 -1.998 1.433 -2.521 HO2 4IP 31 4IP H3 H3 H 0 1 N N N 13.073 35.274 7.576 -0.030 1.291 1.116 H3 4IP 32 4IP H4 H4 H 0 1 N N N 14.928 37.678 7.314 0.895 0.027 -1.503 H4 4IP 33 4IP H5 H5 H 0 1 N N N 12.662 36.694 5.512 -0.153 -1.204 1.086 H5 4IP 34 4IP H6 H6 H 0 1 N N N 12.855 39.277 7.185 -1.316 -1.112 -1.735 H6 4IP 35 4IP HO6 HO6 H 0 1 N N N 11.476 39.247 5.248 -3.090 -2.273 -0.635 HO6 4IP 36 4IP HO2P HO2P H 0 0 N N N 9.142 36.769 10.601 -6.893 0.537 -0.517 HO2P 4IP 37 4IP HO3P HO3P H 0 0 N N N 8.012 38.780 7.781 -5.022 -1.875 0.288 HO3P 4IP 38 4IP HO5P HO5P H 0 0 N N N 13.768 33.175 10.449 2.759 5.239 0.490 HO5P 4IP 39 4IP HO6P HO6P H 0 0 N N N 16.061 33.013 7.639 -0.345 4.756 0.808 HO6P 4IP 40 4IP HO7P HO7P H 0 0 N N N 17.660 37.837 6.223 5.561 -0.080 -0.098 HO7P 4IP 41 4IP HO8P HO8P H 0 0 N N N 17.535 34.211 5.932 3.463 -2.277 -0.960 HO8P 4IP 42 4IP HOP1 HOP1 H 0 0 N N N 13.473 37.202 2.096 2.236 -5.389 0.360 HOP1 4IP 43 4IP HOP3 HOP3 H 0 0 N N N 12.403 40.390 3.485 -0.805 -4.613 0.693 HOP3 4IP 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 4IP C1 O1 SING N N 1 4IP C1 C2 SING N N 2 4IP C1 C6 SING N N 3 4IP C1 H1 SING N N 4 4IP O1 P1 SING N N 5 4IP C2 O2 SING N N 6 4IP C2 C3 SING N N 7 4IP C2 H2 SING N N 8 4IP O2 HO2 SING N N 9 4IP C3 O3 SING N N 10 4IP C3 C4 SING N N 11 4IP C3 H3 SING N N 12 4IP O3 P3 SING N N 13 4IP C4 O4 SING N N 14 4IP C4 C5 SING N N 15 4IP C4 H4 SING N N 16 4IP O4 P4 SING N N 17 4IP C5 O5 SING N N 18 4IP C5 C6 SING N N 19 4IP C5 H5 SING N N 20 4IP O5 P5 SING N N 21 4IP C6 O6 SING N N 22 4IP C6 H6 SING N N 23 4IP O6 HO6 SING N N 24 4IP P1 O1P DOUB N N 25 4IP P1 O2P SING N N 26 4IP P1 O3P SING N N 27 4IP O2P HO2P SING N N 28 4IP O3P HO3P SING N N 29 4IP P3 O4P DOUB N N 30 4IP P3 O5P SING N N 31 4IP P3 O6P SING N N 32 4IP O5P HO5P SING N N 33 4IP O6P HO6P SING N N 34 4IP P4 O7P SING N N 35 4IP P4 O8P SING N N 36 4IP P4 O9P DOUB N N 37 4IP O7P HO7P SING N N 38 4IP O8P HO8P SING N N 39 4IP P5 OPF SING N N 40 4IP P5 OPG DOUB N N 41 4IP P5 OPH SING N N 42 4IP OPF HOP1 SING N N 43 4IP OPH HOP3 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 4IP SMILES ACDLabs 12.01 "O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O" 4IP InChI InChI 1.03 "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/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" 4IP InChIKey InChI 1.03 CIPFCGZLFXVXBG-CNWJWELYSA-N 4IP SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O" 4IP SMILES CACTVS 3.385 "O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O" 4IP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O" 4IP SMILES "OpenEye OEToolkits" 1.7.6 "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=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 4IP "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3S,4S,5S,6S)-4,6-dihydroxycyclohexane-1,2,3,5-tetrayl tetrakis[dihydrogen (phosphate)]" 4IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S,2S,4S,5R)-2,4-bis(oxidanyl)-3,5,6-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 4IP "Create component" 1999-07-08 RCSB 4IP "Modify descriptor" 2011-06-04 RCSB 4IP "Other modification" 2014-10-08 RCSB #