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 
# 
