data_EJH # _chem_comp.id EJH _chem_comp.name "[(~{S})-chloranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 Cl N2 O13 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-23 _chem_comp.pdbx_modified_date 2018-06-29 _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 514.641 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJH _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 6G2Q _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 EJH C2 C1 C 0 1 N N N 55.259 8.916 8.598 -5.364 -0.357 0.888 C2 EJH 1 EJH C4 C2 C 0 1 N N N 57.195 8.732 9.813 -6.785 -2.211 0.881 C4 EJH 2 EJH C5 C3 C 0 1 N N N 56.476 8.201 10.870 -6.583 -2.346 -0.514 C5 EJH 3 EJH C6 C4 C 0 1 N N N 55.099 8.052 10.717 -5.774 -1.471 -1.148 C6 EJH 4 EJH C7 C5 C 0 1 N N N 57.170 7.781 12.165 -7.263 -3.451 -1.280 C7 EJH 5 EJH O2 O1 O 0 1 N N N 54.712 9.240 7.600 -4.808 0.534 1.502 O2 EJH 6 EJH N1 N1 N 0 1 N N N 54.532 8.417 9.576 -5.164 -0.474 -0.437 N1 EJH 7 EJH N3 N2 N 0 1 N N N 56.571 9.078 8.702 -6.166 -1.215 1.546 N3 EJH 8 EJH O4 O2 O 0 1 N N N 58.358 8.883 9.889 -7.511 -2.988 1.475 O4 EJH 9 EJH PA P1 P 0 1 N N N 53.163 6.104 14.067 1.149 1.475 0.828 PA EJH 10 EJH PB P2 P 0 1 N N N 52.090 3.430 13.303 3.828 0.240 0.539 PB EJH 11 EJH PG P3 P 0 1 N N N 52.276 2.053 15.965 6.209 -1.424 -0.111 PG EJH 12 EJH "C1'" C6 C 0 1 N N R 53.087 8.257 9.335 -4.286 0.475 -1.125 "C1'" EJH 13 EJH O1A O3 O 0 1 N N N 52.139 6.163 15.162 0.812 1.200 2.378 O1A EJH 14 EJH O2B O4 O 0 1 N N N 51.978 2.971 11.866 4.110 0.080 1.984 O2B EJH 15 EJH O1G O5 O 0 1 N N N 52.234 3.497 16.394 6.516 -1.598 1.460 O1G EJH 16 EJH "C2'" C7 C 0 1 N N N 52.805 7.050 8.959 -4.844 1.910 -1.004 "C2'" EJH 17 EJH O2A O6 O 0 1 N N N 54.568 6.216 14.575 1.688 2.845 0.676 O2A EJH 18 EJH O1B O7 O 0 1 N N N 50.792 3.832 13.939 4.589 1.546 -0.015 O1B EJH 19 EJH CL1 CL1 CL 0 0 N N N 54.603 2.167 14.140 4.069 -1.039 -2.120 CL1 EJH 20 EJH O2G O8 O 0 1 N N N 53.247 1.324 16.868 6.727 -2.725 -0.906 O2G EJH 21 EJH "C3'" C8 C 0 1 N N S 52.367 6.344 10.215 -3.585 2.791 -0.843 "C3'" EJH 22 EJH "O3'" O9 O 0 1 N N N 51.577 5.236 9.977 -3.484 3.722 -1.922 "O3'" EJH 23 EJH O3A O10 O 0 1 N N N 53.143 4.678 13.268 2.242 0.408 0.318 O3A EJH 24 EJH C3B C9 C 0 1 N N S 52.839 1.992 14.209 4.413 -1.233 -0.361 C3B EJH 25 EJH O3G O11 O 0 1 N N N 50.902 1.434 16.035 6.909 -0.224 -0.620 O3G EJH 26 EJH "C4'" C10 C 0 1 N N R 51.590 7.489 10.927 -2.414 1.784 -0.886 "C4'" EJH 27 EJH "O4'" O12 O 0 1 N N N 52.290 8.498 10.706 -2.995 0.525 -0.479 "O4'" EJH 28 EJH "C5'" C11 C 0 1 N N N 51.499 7.299 12.493 -1.314 2.204 0.091 "C5'" EJH 29 EJH "O5'" O13 O 0 1 N N N 52.814 7.292 12.997 -0.194 1.327 -0.048 "O5'" EJH 30 EJH H1 H1 H 0 1 N N N 54.501 7.644 11.518 -5.609 -1.558 -2.212 H1 EJH 31 EJH H2 H2 H 0 1 N N N 56.424 7.387 12.871 -7.869 -4.048 -0.597 H2 EJH 32 EJH H3 H3 H 0 1 N N N 57.914 7.001 11.946 -7.902 -3.020 -2.050 H3 EJH 33 EJH H4 H4 H 0 1 N N N 57.672 8.652 12.611 -6.510 -4.087 -1.746 H4 EJH 34 EJH H5 H5 H 0 1 N N N 57.089 9.463 7.938 -6.298 -1.116 2.502 H5 EJH 35 EJH H6 H6 H 0 1 N N N 52.749 9.012 8.610 -4.174 0.197 -2.173 H6 EJH 36 EJH H7 H7 H 0 1 N N N 52.576 6.263 16.000 0.453 0.319 2.552 H7 EJH 37 EJH H8 H8 H 0 1 N N N 51.343 3.733 16.625 6.089 -2.366 1.862 H8 EJH 38 EJH H9 H9 H 0 1 N N N 51.994 7.056 8.216 -5.390 2.185 -1.907 H9 EJH 39 EJH H10 H10 H 0 1 N N N 53.692 6.561 8.530 -5.486 1.997 -0.127 H10 EJH 40 EJH H11 H11 H 0 1 N N N 50.086 3.729 13.312 4.448 1.712 -0.957 H11 EJH 41 EJH H12 H12 H 0 1 N N N 52.798 0.612 17.307 7.675 -2.888 -0.817 H12 EJH 42 EJH H13 H13 H 0 1 N N N 53.250 6.085 10.818 -3.604 3.313 0.113 H13 EJH 43 EJH H14 H14 H 0 1 N N N 51.769 4.565 10.622 -4.225 4.340 -1.979 H14 EJH 44 EJH H15 H15 H 0 1 N N N 52.520 1.048 13.743 3.898 -2.117 0.015 H15 EJH 45 EJH H16 H16 H 0 1 N N N 50.572 7.547 10.515 -2.015 1.709 -1.897 H16 EJH 46 EJH H17 H17 H 0 1 N N N 50.930 8.128 12.939 -1.005 3.226 -0.128 H17 EJH 47 EJH H18 H18 H 0 1 N N N 51.002 6.346 12.727 -1.694 2.149 1.111 H18 EJH 48 # 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 EJH O2 C2 DOUB N N 1 EJH C2 N3 SING N N 2 EJH C2 N1 SING N N 3 EJH N3 C4 SING N N 4 EJH "C2'" "C1'" SING N N 5 EJH "C2'" "C3'" SING N N 6 EJH "C1'" N1 SING N N 7 EJH "C1'" "O4'" SING N N 8 EJH N1 C6 SING N N 9 EJH C4 O4 DOUB N N 10 EJH C4 C5 SING N N 11 EJH "O3'" "C3'" SING N N 12 EJH "C3'" "C4'" SING N N 13 EJH "O4'" "C4'" SING N N 14 EJH C6 C5 DOUB N N 15 EJH C5 C7 SING N N 16 EJH "C4'" "C5'" SING N N 17 EJH O2B PB DOUB N N 18 EJH "C5'" "O5'" SING N N 19 EJH "O5'" PA SING N N 20 EJH O3A PB SING N N 21 EJH O3A PA SING N N 22 EJH PB O1B SING N N 23 EJH PB C3B SING N N 24 EJH PA O2A DOUB N N 25 EJH PA O1A SING N N 26 EJH CL1 C3B SING N N 27 EJH C3B PG SING N N 28 EJH PG O3G DOUB N N 29 EJH PG O1G SING N N 30 EJH PG O2G SING N N 31 EJH C6 H1 SING N N 32 EJH C7 H2 SING N N 33 EJH C7 H3 SING N N 34 EJH C7 H4 SING N N 35 EJH N3 H5 SING N N 36 EJH "C1'" H6 SING N N 37 EJH O1A H7 SING N N 38 EJH O1G H8 SING N N 39 EJH "C2'" H9 SING N N 40 EJH "C2'" H10 SING N N 41 EJH O1B H11 SING N N 42 EJH O2G H12 SING N N 43 EJH "C3'" H13 SING N N 44 EJH "O3'" H14 SING N N 45 EJH C3B H15 SING N N 46 EJH "C4'" H16 SING N N 47 EJH "C5'" H17 SING N N 48 EJH "C5'" H18 SING N N 49 # 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 EJH InChI InChI 1.03 "InChI=1S/C11H18ClN2O13P3/c1-5-3-14(11(17)13-9(5)16)8-2-6(15)7(26-8)4-25-30(23,24)27-29(21,22)10(12)28(18,19)20/h3,6-8,10,15H,2,4H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t6-,7+,8+,10-/m0/s1" EJH InChIKey InChI 1.03 AEQPCMIHLIQHEG-WHQQTDPMSA-N EJH SMILES_CANONICAL CACTVS 3.385 "CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(O)=O)O2)C(=O)NC1=O" EJH SMILES CACTVS 3.385 "CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O2)C(=O)NC1=O" EJH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)([C@H](P(=O)(O)O)Cl)O)O" EJH SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)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 EJH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{S})-chloranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]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 EJH "Create component" 2018-03-23 RCSB EJH "Initial release" 2018-07-04 RCSB #