data_1NT # _chem_comp.id 1NT _chem_comp.name "(2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHONOOXY)OCTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-20 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 416.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 1NT O2P O2P O 0 1 N N N 38.572 34.241 9.089 3.577 -3.001 2.355 O2P 1NT 1 1NT P P P 0 1 N N N 40.107 34.723 9.127 2.090 -3.157 1.739 P 1NT 2 1NT O3P O3P O 0 1 N N N 40.348 35.508 7.743 2.020 -3.081 0.242 O3P 1NT 3 1NT O1P O1P O 0 1 N N N 40.414 35.542 10.321 1.580 -4.555 2.373 O1P 1NT 4 1NT O2 O2 O 0 1 N N N 41.022 33.399 9.039 1.246 -2.033 2.535 O2 1NT 5 1NT C2 C2 C 0 1 N N R 40.433 32.127 8.757 1.223 -1.986 3.958 C2 1NT 6 1NT C1 C1 C 0 1 N N N 41.517 31.046 8.741 2.657 -1.791 4.438 C1 1NT 7 1NT O1 O1 O 0 1 N N N 41.443 30.151 9.611 3.244 -0.694 3.895 O1 1NT 8 1NT "O2'" "O2'" O 0 1 N N N 42.402 31.142 7.863 3.235 -2.536 5.219 "O2'" 1NT 9 1NT O3 O3 O 0 1 N N N 39.775 32.170 7.488 0.669 -3.142 4.563 O3 1NT 10 1NT CI3 CI3 C 0 1 N N N 39.414 31.823 9.856 0.393 -0.752 4.369 CI3 1NT 11 1NT CA1 CA1 C 0 1 N N R 38.302 30.929 9.306 -1.080 -0.792 3.914 CA1 1NT 12 1NT OA1 OA1 O 0 1 N N N 38.753 29.574 9.239 -1.743 -1.896 4.537 OA1 1NT 13 1NT CA2 CA2 C 0 1 N N R 37.104 31.008 10.251 -1.872 0.473 4.298 CA2 1NT 14 1NT OA2 OA2 O 0 1 N N N 36.764 32.386 10.433 -1.160 1.615 3.806 OA2 1NT 15 1NT CA3 CA3 C 0 1 N N R 35.904 30.243 9.692 -3.331 0.531 3.801 CA3 1NT 16 1NT OA3 OA3 O 0 1 N N N 35.557 30.764 8.407 -3.334 0.349 2.381 OA3 1NT 17 1NT CA4 CA4 C 0 1 N N R 34.707 30.397 10.631 -4.100 1.821 4.138 CA4 1NT 18 1NT OA4 OA4 O 0 1 N N N 35.063 29.929 11.935 -4.208 1.968 5.553 OA4 1NT 19 1NT CA5 CA5 C 0 1 N N N 33.501 29.610 10.117 -5.511 1.818 3.549 CA5 1NT 20 1NT OP4 OP4 O 0 1 N N N 32.379 29.861 10.964 -6.246 0.712 4.065 OP4 1NT 21 1NT PA PA P 0 1 N N N 31.056 28.951 10.871 -7.772 0.512 3.574 PA 1NT 22 1NT OP3 OP3 O 0 1 N N N 30.747 28.481 12.379 -7.663 0.523 1.960 OP3 1NT 23 1NT OP1 OP1 O 0 1 N N N 29.874 29.953 10.432 -8.444 1.944 3.911 OP1 1NT 24 1NT OP2 OP2 O 0 1 N N N 31.206 27.813 9.938 -8.480 -0.674 4.161 OP2 1NT 25 1NT HO2P HO2P H 0 0 N N N 38.247 34.146 9.977 4.148 -2.269 2.038 HO2P 1NT 26 1NT HO1P HO1P H 0 0 N N N 40.480 34.979 11.083 1.905 -5.397 1.989 HO1P 1NT 27 1NT HO1 HO1 H 0 1 N N N 42.168 29.546 9.506 4.172 -0.545 4.177 HO1 1NT 28 1NT HO3 HO3 H 0 1 N N N 38.834 32.180 7.619 1.334 -3.850 4.522 HO3 1NT 29 1NT HI31 1HI3 H 0 0 N N N 39.918 31.307 10.686 0.416 -0.654 5.462 HI31 1NT 30 1NT HI32 2HI3 H 0 0 N N N 38.976 32.767 10.213 0.872 0.138 3.944 HI32 1NT 31 1NT HA1 HA1 H 0 1 N N N 38.022 31.266 8.297 -1.150 -0.954 2.832 HA1 1NT 32 1NT HOA1 HOA1 H 0 0 N N N 38.853 29.318 8.330 -1.133 -2.233 5.210 HOA1 1NT 33 1NT HA2 HA2 H 0 1 N N N 37.372 30.547 11.213 -1.863 0.586 5.389 HA2 1NT 34 1NT HOA2 HOA2 H 0 0 N N N 36.689 32.574 11.361 -0.743 2.025 4.577 HOA2 1NT 35 1NT HA3 HA3 H 0 1 N N N 36.169 29.179 9.603 -3.885 -0.319 4.216 HA3 1NT 36 1NT HOA3 HOA3 H 0 0 N N N 35.480 31.709 8.458 -3.562 -0.579 2.228 HOA3 1NT 37 1NT HA4 HA4 H 0 1 N N N 34.433 31.461 10.675 -3.550 2.694 3.768 HA4 1NT 38 1NT HOA4 HOA4 H 0 0 N N N 35.142 28.982 11.922 -5.038 1.538 5.811 HOA4 1NT 39 1NT HA51 1HA5 H 0 0 N N N 33.265 29.927 9.090 -5.491 1.731 2.458 HA51 1NT 40 1NT HA52 2HA5 H 0 0 N N N 33.733 28.535 10.121 -6.061 2.724 3.823 HA52 1NT 41 1NT HOP3 HOP3 H 0 0 N N N 30.686 27.533 12.410 -8.470 0.351 1.429 HOP3 1NT 42 1NT HOP1 HOP1 H 0 0 N N N 29.329 30.150 11.185 -9.411 2.056 3.788 HOP1 1NT 43 # 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 1NT O2P P SING N N 1 1NT O2P HO2P SING N N 2 1NT P O3P DOUB N N 3 1NT P O2 SING N N 4 1NT P O1P SING N N 5 1NT O1P HO1P SING N N 6 1NT O2 C2 SING N N 7 1NT C2 O3 SING N N 8 1NT C2 C1 SING N N 9 1NT C2 CI3 SING N N 10 1NT C1 "O2'" DOUB N N 11 1NT C1 O1 SING N N 12 1NT O1 HO1 SING N N 13 1NT O3 HO3 SING N N 14 1NT CI3 CA1 SING N N 15 1NT CI3 HI31 SING N N 16 1NT CI3 HI32 SING N N 17 1NT CA1 OA1 SING N N 18 1NT CA1 CA2 SING N N 19 1NT CA1 HA1 SING N N 20 1NT OA1 HOA1 SING N N 21 1NT CA2 CA3 SING N N 22 1NT CA2 OA2 SING N N 23 1NT CA2 HA2 SING N N 24 1NT OA2 HOA2 SING N N 25 1NT CA3 OA3 SING N N 26 1NT CA3 CA4 SING N N 27 1NT CA3 HA3 SING N N 28 1NT OA3 HOA3 SING N N 29 1NT CA4 CA5 SING N N 30 1NT CA4 OA4 SING N N 31 1NT CA4 HA4 SING N N 32 1NT OA4 HOA4 SING N N 33 1NT CA5 OP4 SING N N 34 1NT CA5 HA51 SING N N 35 1NT CA5 HA52 SING N N 36 1NT OP4 PA SING N N 37 1NT PA OP2 DOUB N N 38 1NT PA OP1 SING N N 39 1NT PA OP3 SING N N 40 1NT OP3 HOP3 SING N N 41 1NT OP1 HOP1 SING N N 42 # 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 1NT SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)C(O)CC(O)(OP(=O)(O)O)C(=O)O" 1NT SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[C@@](O)(O[P](O)(O)=O)C(O)=O" 1NT SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[C](O)(O[P](O)(O)=O)C(O)=O" 1NT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[C@@](C(=O)O)(O)OP(=O)(O)O" 1NT SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(C(=O)O)(O)OP(=O)(O)O" 1NT InChI InChI 1.03 "InChI=1S/C8H18O15P2/c9-3(1-8(15,7(13)14)23-25(19,20)21)5(11)6(12)4(10)2-22-24(16,17)18/h3-6,9-12,15H,1-2H2,(H,13,14)(H2,16,17,18)(H2,19,20,21)/t3-,4-,5-,6-,8-/m1/s1" 1NT InChIKey InChI 1.03 FGVVFQVXYXTAAW-HXUQBWEZSA-N # 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 1NT "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4R,5R,6R,7R)-2,4,5,6,7-pentahydroxy-2,8-bis(phosphonooxy)octanoic acid (non-preferred name)" 1NT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R,5R,6R,7R)-2,4,5,6,7-pentahydroxy-2,8-diphosphonooxy-octanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1NT "Create component" 2006-11-20 RCSB 1NT "Modify descriptor" 2011-06-04 RCSB #