data_INJ # _chem_comp.id INJ _chem_comp.name "5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENTYL-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 N3 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 411.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INJ _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 1EJB _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 INJ N1 N1 N 0 1 Y N N 53.897 47.213 45.104 -3.098 0.512 2.077 N1 INJ 1 INJ C2 C2 C 0 1 Y N N 54.216 46.301 44.057 -4.363 0.706 1.746 C2 INJ 2 INJ O2 O2 O 0 1 N N N 53.619 45.207 44.037 -5.176 1.366 2.605 O2 INJ 3 INJ N3 N3 N 0 1 Y N N 55.109 46.675 43.117 -4.857 0.273 0.598 N3 INJ 4 INJ C4 C4 C 0 1 Y N N 55.766 47.857 43.076 -4.090 -0.378 -0.271 C4 INJ 5 INJ O4 O4 O 0 1 N N N 56.682 47.989 42.208 -4.605 -0.818 -1.445 O4 INJ 6 INJ C5 C5 C 0 1 Y N N 55.535 48.825 44.189 -2.753 -0.597 0.037 C5 INJ 7 INJ C6 C6 C 0 1 Y N N 54.608 48.426 45.263 -2.270 -0.131 1.257 C6 INJ 8 INJ N7 N7 N 0 1 N N N 54.179 49.390 46.171 -0.945 -0.331 1.610 N7 INJ 9 INJ C8 C8 C 0 1 N N N 52.823 49.088 46.801 -0.446 0.168 2.894 C8 INJ 10 INJ C9 C9 C 0 1 N N S 53.055 48.277 48.157 1.036 -0.181 3.036 C9 INJ 11 INJ O9 O9 O 0 1 N N N 53.320 46.941 47.831 1.198 -1.599 2.982 O9 INJ 12 INJ C10 C10 C 0 1 N N S 51.903 48.293 49.220 1.557 0.341 4.376 C10 INJ 13 INJ O10 O10 O 0 1 N N N 50.753 48.012 48.457 1.395 1.759 4.430 O10 INJ 14 INJ C11 C11 C 0 1 N N R 51.503 49.786 49.795 3.040 -0.008 4.518 C11 INJ 15 INJ O11 O11 O 0 1 N N N 52.787 50.289 50.273 3.202 -1.427 4.464 O11 INJ 16 INJ C12 C12 C 0 1 N N N 50.524 49.798 51.046 3.561 0.513 5.858 C12 INJ 17 INJ O12 O12 O 0 1 N N N 50.954 48.688 51.843 4.946 0.186 5.991 O12 INJ 18 INJ C13 C13 C 0 1 N N N 56.328 49.982 44.037 -1.851 -1.332 -0.920 C13 INJ 19 INJ C14 C14 C 0 1 N N N 57.659 50.044 44.700 -1.196 -0.330 -1.873 C14 INJ 20 INJ C15 C15 C 0 1 N N N 58.424 51.029 43.873 -0.279 -1.076 -2.845 C15 INJ 21 INJ C16 C16 C 0 1 N N N 57.945 52.432 44.192 0.375 -0.074 -3.798 C16 INJ 22 INJ C17 C17 C 0 1 N N N 58.607 53.421 43.246 1.292 -0.820 -4.770 C17 INJ 23 INJ P P P 0 1 N N N 59.148 54.996 43.956 2.072 0.372 -5.906 P INJ 24 INJ O1P O1P O 0 1 N N N 58.104 55.605 44.739 2.868 1.347 -5.127 O1P INJ 25 INJ O2P O2P O 0 1 N N N 60.474 54.807 44.620 3.037 -0.412 -6.929 O2P INJ 26 INJ O3P O3P O 0 1 N N N 59.190 55.971 42.709 0.932 1.151 -6.733 O3P INJ 27 INJ HO2 HO2 H 0 1 N N N 53.831 44.598 43.338 -5.116 2.305 2.382 HO2 INJ 28 INJ HO4 HO4 H 0 1 N N N 57.143 48.819 42.179 -4.483 -0.106 -2.088 HO4 INJ 29 INJ HN7 HN7 H 0 1 N N N 54.175 50.313 45.738 -0.348 -0.801 1.008 HN7 INJ 30 INJ H81 1H8 H 0 1 N N N 52.210 50.006 46.953 -1.007 -0.292 3.706 H81 INJ 31 INJ H82 2H8 H 0 1 N N N 52.136 48.558 46.100 -0.570 1.251 2.935 H82 INJ 32 INJ H91 1H9 H 0 1 N N N 53.900 48.810 48.651 1.597 0.280 2.223 H91 INJ 33 INJ HO9 HO9 H 0 1 N N N 53.458 46.458 48.637 0.687 -1.967 3.715 HO9 INJ 34 INJ H101 1H10 H 0 0 N N N 52.214 47.625 50.056 0.996 -0.120 5.189 H101 INJ 35 INJ HO1O HO1O H 0 0 N N N 50.054 48.021 49.101 1.906 2.127 3.696 HO1O INJ 36 INJ H111 1H11 H 0 0 N N N 50.976 50.361 48.998 3.601 0.452 3.705 H111 INJ 37 INJ HO11 HO11 H 0 0 N N N 52.556 51.149 50.604 2.691 -1.795 5.198 HO11 INJ 38 INJ H121 1H12 H 0 0 N N N 50.495 50.768 51.593 3.000 0.052 6.671 H121 INJ 39 INJ H122 2H12 H 0 0 N N N 49.441 49.775 50.778 3.437 1.595 5.900 H122 INJ 40 INJ HO12 HO12 H 0 0 N N N 50.368 48.695 52.591 5.234 0.532 6.847 HO12 INJ 41 INJ H131 1H13 H 0 0 N N N 56.461 50.183 42.948 -1.079 -1.859 -0.359 H131 INJ 42 INJ H132 2H13 H 0 0 N N N 55.730 50.868 44.352 -2.437 -2.049 -1.493 H132 INJ 43 INJ H141 1H14 H 0 0 N N N 57.620 50.288 45.787 -1.968 0.196 -2.433 H141 INJ 44 INJ H142 2H14 H 0 0 N N N 58.160 49.055 44.818 -0.609 0.387 -1.299 H142 INJ 45 INJ H151 1H15 H 0 0 N N N 59.526 50.920 43.999 0.492 -1.603 -2.284 H151 INJ 46 INJ H152 2H15 H 0 0 N N N 58.366 50.800 42.783 -0.865 -1.794 -3.419 H152 INJ 47 INJ H161 1H16 H 0 0 N N N 56.833 52.511 44.174 -0.396 0.452 -4.358 H161 INJ 48 INJ H162 2H16 H 0 0 N N N 58.107 52.699 45.262 0.961 0.642 -3.224 H162 INJ 49 INJ H171 1H17 H 0 0 N N N 59.466 52.928 42.733 2.064 -1.347 -4.210 H171 INJ 50 INJ H172 2H17 H 0 0 N N N 57.933 53.614 42.378 0.705 -1.538 -5.344 H172 INJ 51 INJ HOP2 2HOP H 0 0 N N N 60.757 55.633 44.992 3.429 0.254 -7.510 HOP2 INJ 52 INJ HOP3 3HOP H 0 0 N N N 59.473 56.797 43.081 0.438 0.481 -7.226 HOP3 INJ 53 # 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 INJ N1 C2 DOUB Y N 1 INJ N1 C6 SING Y N 2 INJ C2 O2 SING N N 3 INJ C2 N3 SING Y N 4 INJ O2 HO2 SING N N 5 INJ N3 C4 DOUB Y N 6 INJ C4 O4 SING N N 7 INJ C4 C5 SING Y N 8 INJ O4 HO4 SING N N 9 INJ C5 C6 DOUB Y N 10 INJ C5 C13 SING N N 11 INJ C6 N7 SING N N 12 INJ N7 C8 SING N N 13 INJ N7 HN7 SING N N 14 INJ C8 C9 SING N N 15 INJ C8 H81 SING N N 16 INJ C8 H82 SING N N 17 INJ C9 O9 SING N N 18 INJ C9 C10 SING N N 19 INJ C9 H91 SING N N 20 INJ O9 HO9 SING N N 21 INJ C10 O10 SING N N 22 INJ C10 C11 SING N N 23 INJ C10 H101 SING N N 24 INJ O10 HO1O SING N N 25 INJ C11 O11 SING N N 26 INJ C11 C12 SING N N 27 INJ C11 H111 SING N N 28 INJ O11 HO11 SING N N 29 INJ C12 O12 SING N N 30 INJ C12 H121 SING N N 31 INJ C12 H122 SING N N 32 INJ O12 HO12 SING N N 33 INJ C13 C14 SING N N 34 INJ C13 H131 SING N N 35 INJ C13 H132 SING N N 36 INJ C14 C15 SING N N 37 INJ C14 H141 SING N N 38 INJ C14 H142 SING N N 39 INJ C15 C16 SING N N 40 INJ C15 H151 SING N N 41 INJ C15 H152 SING N N 42 INJ C16 C17 SING N N 43 INJ C16 H161 SING N N 44 INJ C16 H162 SING N N 45 INJ C17 P SING N N 46 INJ C17 H171 SING N N 47 INJ C17 H172 SING N N 48 INJ P O1P DOUB N N 49 INJ P O2P SING N N 50 INJ P O3P SING N N 51 INJ O2P HOP2 SING N N 52 INJ O3P HOP3 SING N N 53 # 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 INJ SMILES ACDLabs 10.04 "O=P(O)(O)CCCCCc1c(O)nc(O)nc1NCC(O)C(O)C(O)CO" INJ SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1nc(O)nc(O)c1CCCCC[P](O)(O)=O" INJ SMILES CACTVS 3.341 "OC[CH](O)[CH](O)[CH](O)CNc1nc(O)nc(O)c1CCCCC[P](O)(O)=O" INJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCc1c(nc(nc1O)O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O)CCP(=O)(O)O" INJ SMILES "OpenEye OEToolkits" 1.5.0 "C(CCc1c(nc(nc1O)O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O" INJ InChI InChI 1.03 "InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1" INJ InChIKey InChI 1.03 BMATWAHJJFXMFA-AXFHLTTASA-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 INJ "SYSTEMATIC NAME" ACDLabs 10.04 "1-deoxy-1-{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino}-D-ribitol" INJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[2,4-dihydroxy-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pyrimidin-5-yl]pentylphosphonic 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 INJ "Create component" 2000-03-07 EBI INJ "Modify descriptor" 2011-06-04 RCSB #