data_FF7 # _chem_comp.id FF7 _chem_comp.name "5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 Cl N3 O12 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-27 _chem_comp.pdbx_modified_date 2018-06-15 _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 499.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FF7 _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 6CTT _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 FF7 C4 C1 C 0 1 N N N 9.370 7.569 11.037 -6.809 -2.657 0.433 C4 FF7 1 FF7 N4 N1 N 0 1 N N N 10.790 7.584 11.322 -7.567 -3.660 0.993 N4 FF7 2 FF7 C5 C2 C 0 1 N N N 8.508 7.167 12.035 -6.635 -2.597 -0.965 C5 FF7 3 FF7 C6 C3 C 0 1 N N N 7.146 7.143 11.748 -5.885 -1.599 -1.490 C6 FF7 4 FF7 N3 N2 N 0 1 N N N 8.884 7.928 9.843 -6.244 -1.738 1.205 N3 FF7 5 FF7 C2 C4 C 0 1 N N N 7.568 7.884 9.622 -5.508 -0.763 0.674 C2 FF7 6 FF7 O2 O1 O 0 1 N N N 7.136 8.200 8.556 -4.998 0.070 1.405 O2 FF7 7 FF7 N1 N3 N 0 1 N N N 6.709 7.490 10.551 -5.319 -0.682 -0.656 N1 FF7 8 FF7 "C1'" C5 C 0 1 N N R 5.275 7.423 10.238 -4.504 0.403 -1.211 "C1'" FF7 9 FF7 "C2'" C6 C 0 1 N N N 4.959 6.218 9.820 -5.141 1.773 -0.888 "C2'" FF7 10 FF7 "C3'" C7 C 0 1 N N S 4.420 5.474 11.061 -3.931 2.694 -0.614 "C3'" FF7 11 FF7 "O3'" O2 O 0 1 N N N 3.650 4.345 10.775 -3.898 3.770 -1.554 "O3'" FF7 12 FF7 "O4'" O3 O 0 1 N N N 4.409 7.654 11.563 -3.210 0.437 -0.571 "O4'" FF7 13 FF7 "C4'" C8 C 0 1 N N R 3.646 6.622 11.737 -2.707 1.771 -0.803 "C4'" FF7 14 FF7 "C5'" C9 C 0 1 N N N 3.464 6.368 13.276 -1.619 2.114 0.216 "C5'" FF7 15 FF7 "O5'" O4 O 0 1 N N N 4.733 6.279 13.873 -0.453 1.332 -0.049 "O5'" FF7 16 FF7 PA P1 P 0 1 N N N 5.013 5.006 14.895 0.891 1.434 0.831 PA FF7 17 FF7 O1A O5 O 0 1 N N N 3.940 4.965 15.942 0.591 0.928 2.330 O1A FF7 18 FF7 O2A O6 O 0 1 N N N 6.402 5.053 15.453 1.351 2.841 0.868 O2A FF7 19 FF7 O3A O7 O 0 1 N N N 4.961 3.685 13.923 2.035 0.513 0.172 O3A FF7 20 FF7 PB P2 P 0 1 N N N 3.909 2.439 13.959 3.631 0.407 0.359 PB FF7 21 FF7 O1B O8 O 0 1 N N N 3.816 1.922 12.530 3.942 0.066 1.765 O1B FF7 22 FF7 O2B O9 O 0 1 N N N 2.525 2.811 14.432 4.310 1.819 -0.014 O2B FF7 23 FF7 C3B C10 C 0 1 N N R 4.737 1.093 14.964 4.286 -0.891 -0.741 C3B FF7 24 FF7 PG P3 P 0 1 N N N 3.968 0.908 16.640 6.093 -1.011 -0.530 PG FF7 25 FF7 O2G O10 O 0 1 N N N 3.570 2.290 17.127 6.672 -2.157 -1.501 O2G FF7 26 FF7 O1G O11 O 0 1 N N N 4.979 0.287 17.569 6.772 0.401 -0.902 O1G FF7 27 FF7 O3G O12 O 0 1 N N N 2.785 0.006 16.563 6.404 -1.352 0.876 O3G FF7 28 FF7 CL CL1 CL 0 0 N N N 4.609 -0.491 14.167 3.526 -2.472 -0.324 CL FF7 29 FF7 H1 H1 H 0 1 N N N 11.439 7.869 10.616 -7.982 -4.328 0.426 H1 FF7 30 FF7 H2 H2 H 0 1 N N N 11.122 7.310 12.225 -7.685 -3.699 1.955 H2 FF7 31 FF7 H3 H3 H 0 1 N N N 8.878 6.880 13.008 -7.092 -3.335 -1.607 H3 FF7 32 FF7 H4 H4 H 0 1 N N N 6.442 6.839 12.509 -5.736 -1.532 -2.557 H4 FF7 33 FF7 H5 H5 H 0 1 N N N 5.011 8.205 9.511 -4.392 0.279 -2.288 H5 FF7 34 FF7 H6 H6 H 0 1 N N N 4.186 6.273 9.040 -5.714 2.138 -1.741 H6 FF7 35 FF7 H7 H7 H 0 1 N N N 5.847 5.705 9.421 -5.775 1.701 -0.004 H7 FF7 36 FF7 H8 H8 H 0 1 N N N 5.273 5.205 11.702 -3.967 3.077 0.406 H8 FF7 37 FF7 H9 H9 H 0 1 N N N 3.820 3.672 11.424 -4.673 4.346 -1.519 H9 FF7 38 FF7 H10 H10 H 0 1 N N N 2.656 6.725 11.268 -2.319 1.859 -1.818 H10 FF7 39 FF7 H11 H11 H 0 1 N N N 2.902 7.201 13.724 -1.371 3.173 0.140 H11 FF7 40 FF7 H12 H12 H 0 1 N N N 2.915 5.428 13.433 -1.981 1.898 1.221 H12 FF7 41 FF7 H13 H13 H 0 1 N N N 4.338 4.976 16.805 0.285 0.012 2.382 H13 FF7 42 FF7 H14 H14 H 0 1 N N N 1.897 2.643 13.739 4.147 2.106 -0.923 H14 FF7 43 FF7 H15 H15 H 0 1 N N N 5.798 1.355 15.090 4.058 -0.640 -1.776 H15 FF7 44 FF7 H16 H16 H 0 1 N N N 2.634 2.312 17.290 7.630 -2.277 -1.441 H16 FF7 45 FF7 H17 H17 H 0 1 N N N 4.642 -0.538 17.899 6.609 0.688 -1.811 H17 FF7 46 # 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 FF7 O2 C2 DOUB N N 1 FF7 C2 N3 SING N N 2 FF7 C2 N1 SING N N 3 FF7 "C2'" "C1'" SING N N 4 FF7 "C2'" "C3'" SING N N 5 FF7 N3 C4 DOUB N N 6 FF7 "C1'" N1 SING N N 7 FF7 "C1'" "O4'" SING N N 8 FF7 N1 C6 SING N N 9 FF7 "O3'" "C3'" SING N N 10 FF7 C4 N4 SING N N 11 FF7 C4 C5 SING N N 12 FF7 "C3'" "C4'" SING N N 13 FF7 "O4'" "C4'" SING N N 14 FF7 "C4'" "C5'" SING N N 15 FF7 C6 C5 DOUB N N 16 FF7 O1B PB DOUB N N 17 FF7 "C5'" "O5'" SING N N 18 FF7 "O5'" PA SING N N 19 FF7 O3A PB SING N N 20 FF7 O3A PA SING N N 21 FF7 PB O2B SING N N 22 FF7 PB C3B SING N N 23 FF7 CL C3B SING N N 24 FF7 PA O2A DOUB N N 25 FF7 PA O1A SING N N 26 FF7 C3B PG SING N N 27 FF7 O3G PG DOUB N N 28 FF7 PG O2G SING N N 29 FF7 PG O1G SING N N 30 FF7 N4 H1 SING N N 31 FF7 N4 H2 SING N N 32 FF7 C5 H3 SING N N 33 FF7 C6 H4 SING N N 34 FF7 "C1'" H5 SING N N 35 FF7 "C2'" H6 SING N N 36 FF7 "C2'" H7 SING N N 37 FF7 "C3'" H8 SING N N 38 FF7 "O3'" H9 SING N N 39 FF7 "C4'" H10 SING N N 40 FF7 "C5'" H11 SING N N 41 FF7 "C5'" H12 SING N N 42 FF7 O1A H13 SING N N 43 FF7 O2B H14 SING N N 44 FF7 C3B H15 SING N N 45 FF7 O2G H16 SING N N 46 FF7 O1G H17 SING N N 47 # 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 FF7 SMILES ACDLabs 12.01 "C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(P(O)(O)=O)Cl)=O" FF7 InChI InChI 1.03 "InChI=1S/C10H17ClN3O12P3/c11-9(27(17,18)19)28(20,21)26-29(22,23)24-4-6-5(15)3-8(25-6)14-2-1-7(12)13-10(14)16/h1-2,5-6,8-9,15H,3-4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,6+,8+,9+/m0/s1" FF7 InChIKey InChI 1.03 DDLGFLMLTFUPNR-HIORRCEOSA-N FF7 SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)=O)O2" FF7 SMILES CACTVS 3.385 "NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O2" FF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)([C@@H](P(=O)(O)O)Cl)O)O" FF7 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(P(=O)(O)O)Cl)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 FF7 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine" FF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{R})-[[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic 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 FF7 "Create component" 2018-03-27 RCSB FF7 "Initial release" 2018-06-20 RCSB #