data_1EI
# 
_chem_comp.id                                    1EI 
_chem_comp.name                                  "5'-O-(L-alpha-glutamylsulfamoyl)inosine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N6 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-01-03 
_chem_comp.pdbx_modified_date                    2013-12-20 
_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                        476.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1EI 
_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        4IIY 
_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 
1EI O6    O6  O 0 1 N N N 24.561 56.999 23.094 4.934  -4.521 0.206  O6  XCX 1  
1EI C6    C6  C 0 1 N N N 25.286 56.425 22.252 5.119  -3.316 0.226  C6  XCX 2  
1EI N1    N1  N 0 1 N N N 26.134 57.124 21.467 6.369  -2.806 0.288  N1  XCX 3  
1EI C2    C2  C 0 1 N N N 26.926 56.527 20.558 6.563  -1.463 0.310  C2  XCX 4  
1EI N3    N3  N 0 1 N N N 26.946 55.199 20.349 5.571  -0.618 0.274  N3  XCX 5  
1EI C5    C5  C 0 1 Y N N 25.249 54.955 22.087 4.029  -2.411 0.180  C5  XCX 6  
1EI C4    C4  C 0 1 Y N N 26.143 54.379 21.071 4.300  -1.040 0.213  C4  XCX 7  
1EI N7    N7  N 0 1 Y N N 24.581 53.924 22.641 2.684  -2.554 0.113  N7  XCX 8  
1EI C8    C8  C 0 1 Y N N 25.007 52.788 22.032 2.127  -1.378 0.096  C8  XCX 9  
1EI N9    N9  N 0 1 Y N N 25.947 53.061 21.108 3.086  -0.412 0.166  N9  XCX 10 
1EI "C1'" C1* C 0 1 N N R 26.626 52.073 20.232 2.859  1.036  0.171  C1* XCX 11 
1EI "O4'" O4* O 0 1 N N N 25.874 50.860 20.155 1.500  1.336  0.556  O4* XCX 12 
1EI "C2'" C2* C 0 1 N N R 28.023 51.698 20.688 2.963  1.610  -1.265 C2* XCX 13 
1EI "O2'" O2* O 0 1 N N N 28.980 52.287 19.808 4.318  1.923  -1.592 O2* XCX 14 
1EI "C3'" C3* C 0 1 N N S 28.082 50.191 20.522 2.108  2.896  -1.163 C3* XCX 15 
1EI "O3'" O3* O 0 1 N N N 29.154 49.880 19.632 2.942  4.037  -0.954 O3* XCX 16 
1EI "C4'" C4* C 0 1 N N R 26.765 49.785 19.880 1.205  2.653  0.063  C4* XCX 17 
1EI "C5'" C5* C 0 1 N N N 26.195 48.456 20.376 -0.266 2.737  -0.350 C5* XCX 18 
1EI "O5'" O5* O 0 1 N N N 25.904 48.489 21.772 -1.093 2.610  0.808  O5* XCX 19 
1EI SBF   SBF S 0 1 N N N 25.622 47.171 22.508 -2.585 2.680  0.514  SBF XCX 20 
1EI OAE   OAE O 0 1 N N N 25.152 46.222 21.520 -3.240 2.740  1.773  OAE XCX 21 
1EI OAF   OAF O 0 1 N N N 24.628 47.402 23.536 -2.749 3.666  -0.496 OAF XCX 22 
1EI NAQ   NAQ N 0 1 N N N 26.993 46.705 23.056 -3.018 1.235  -0.169 NAQ XCX 23 
1EI C     C   C 0 1 N N N 27.257 45.576 23.752 -2.936 0.098  0.550  C   XCX 24 
1EI O     O   O 0 1 N N N 26.466 44.700 24.075 -2.545 0.133  1.697  O   XCX 25 
1EI CA    CA  C 0 1 N N S 28.687 45.362 24.160 -3.329 -1.217 -0.072 CA  XCX 26 
1EI N     N   N 0 1 N N N 29.407 46.620 24.176 -2.724 -2.319 0.688  N   XCX 27 
1EI CB    CB  C 0 1 N N N 28.720 44.694 25.534 -4.853 -1.357 -0.047 CB  XCX 28 
1EI CG    CG  C 0 1 N N N 29.992 43.873 25.720 -5.260 -2.632 -0.789 CG  XCX 29 
1EI CD    CD  C 0 1 N N N 31.086 44.728 26.320 -6.761 -2.770 -0.765 CD  XCX 30 
1EI OE1   OE1 O 0 1 N N N 31.631 44.345 27.377 -7.348 -3.821 -1.358 OE1 XCX 31 
1EI OE2   OE2 O 0 1 N N N 31.396 45.789 25.741 -7.435 -1.934 -0.211 OE2 XCX 32 
1EI H1    H1  H 0 1 N N N 26.175 58.118 21.565 7.133  -3.404 0.316  H1  XCX 33 
1EI H2    H2  H 0 1 N N N 27.581 57.148 19.964 7.572  -1.082 0.360  H2  XCX 34 
1EI H3    H3  H 0 1 N N N 24.641 51.798 22.259 1.064  -1.195 0.045  H3  XCX 35 
1EI H4    H4  H 0 1 N N N 26.707 52.507 19.224 3.567  1.532  0.835  H4  XCX 36 
1EI H5    H5  H 0 1 N N N 28.186 51.986 21.737 2.539  0.918  -1.992 H5  XCX 37 
1EI H6    H6  H 0 1 N N N 29.856 52.054 20.091 4.435  2.285  -2.480 H6  XCX 38 
1EI H7    H7  H 0 1 N N N 28.203 49.699 21.498 1.504  3.026  -2.061 H7  XCX 39 
1EI H8    H8  H 0 1 N N N 29.979 50.132 20.029 3.570  4.201  -1.671 H8  XCX 40 
1EI H9    H9  H 0 1 N N N 26.922 49.706 18.794 1.416  3.394  0.834  H9  XCX 41 
1EI H10   H10 H 0 1 N N N 25.268 48.239 19.825 -0.455 3.698  -0.828 H10 XCX 42 
1EI H11   H11 H 0 1 N N N 26.930 47.660 20.185 -0.494 1.933  -1.049 H11 XCX 43 
1EI H14   H14 H 0 1 N N N 27.771 47.307 22.875 -3.331 1.207  -1.087 H14 XCX 44 
1EI H15   H15 H 0 1 N N N 29.160 44.683 23.436 -2.978 -1.251 -1.103 H15 XCX 45 
1EI H16   H16 H 0 1 N N N 30.355 46.458 24.449 -1.717 -2.286 0.633  H16 XCX 46 
1EI H17   H17 H 0 1 N N N 29.388 47.026 23.262 -3.035 -2.309 1.648  H17 XCX 47 
1EI H19   H19 H 0 1 N N N 28.678 45.471 26.311 -5.196 -1.412 0.986  H19 XCX 48 
1EI H20   H20 H 0 1 N N N 27.848 44.031 25.631 -5.305 -0.493 -0.535 H20 XCX 49 
1EI H21   H21 H 0 1 N N N 29.783 43.027 26.392 -4.917 -2.577 -1.822 H21 XCX 50 
1EI H22   H22 H 0 1 N N N 30.324 43.492 24.743 -4.808 -3.496 -0.302 H22 XCX 51 
1EI H23   H23 H 0 1 N N N 32.288 44.977 27.642 -8.313 -3.866 -1.316 H23 XCX 52 
# 
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 
1EI "O3'" "C3'" SING N N 1  
1EI "O2'" "C2'" SING N N 2  
1EI "C4'" "O4'" SING N N 3  
1EI "C4'" "C5'" SING N N 4  
1EI "C4'" "C3'" SING N N 5  
1EI "O4'" "C1'" SING N N 6  
1EI "C1'" "C2'" SING N N 7  
1EI "C1'" N9    SING N N 8  
1EI N3    C2    DOUB N N 9  
1EI N3    C4    SING N N 10 
1EI "C5'" "O5'" SING N N 11 
1EI "C3'" "C2'" SING N N 12 
1EI C2    N1    SING N N 13 
1EI C4    N9    SING Y N 14 
1EI C4    C5    DOUB Y N 15 
1EI N9    C8    SING Y N 16 
1EI N1    C6    SING N N 17 
1EI OAE   SBF   DOUB N N 18 
1EI "O5'" SBF   SING N N 19 
1EI C8    N7    DOUB Y N 20 
1EI C5    C6    SING N N 21 
1EI C5    N7    SING Y N 22 
1EI C6    O6    DOUB N N 23 
1EI SBF   OAF   DOUB N N 24 
1EI NAQ   C     SING N N 25 
1EI C     O     DOUB N N 26 
1EI C     CA    SING N N 27 
1EI CA    N     SING N N 28 
1EI CA    CB    SING N N 29 
1EI CB    CG    SING N N 30 
1EI CG    CD    SING N N 31 
1EI OE2   CD    DOUB N N 32 
1EI CD    OE1   SING N N 33 
1EI SBF   NAQ   SING N N 34 
1EI N1    H1    SING N N 35 
1EI C2    H2    SING N N 36 
1EI C8    H3    SING N N 37 
1EI "C1'" H4    SING N N 38 
1EI "C2'" H5    SING N N 39 
1EI "O2'" H6    SING N N 40 
1EI "C3'" H7    SING N N 41 
1EI "O3'" H8    SING N N 42 
1EI "C4'" H9    SING N N 43 
1EI "C5'" H10   SING N N 44 
1EI "C5'" H11   SING N N 45 
1EI NAQ   H14   SING N N 46 
1EI CA    H15   SING N N 47 
1EI N     H16   SING N N 48 
1EI N     H17   SING N N 49 
1EI CB    H19   SING N N 50 
1EI CB    H20   SING N N 51 
1EI CG    H21   SING N N 52 
1EI CG    H22   SING N N 53 
1EI OE1   H23   SING N N 54 
# 
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 
1EI SMILES           ACDLabs              12.01 "O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O"                                                                                                                                                 
1EI InChI            InChI                1.03  "InChI=1S/C15H20N6O10S/c16-6(1-2-8(22)23)13(26)20-32(28,29)30-3-7-10(24)11(25)15(31-7)21-5-19-9-12(21)17-4-18-14(9)27/h4-7,10-11,15,24-25H,1-3,16H2,(H,20,26)(H,22,23)(H,17,18,27)/t6-,7+,10+,11+,15+/m0/s1" 
1EI InChIKey         InChI                1.03  CVAFSXWGULKSTF-WERHYGNASA-N                                                                                                                                                                                  
1EI SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23"                                                                                                                       
1EI SMILES           CACTVS               3.370 "N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23"                                                                                                                              
1EI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)N=CNC2=O"                                                                                                                       
1EI SMILES           "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N)O)O)N=CNC2=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 
1EI "SYSTEMATIC NAME" ACDLabs              12.01 "5'-O-(L-alpha-glutamylsulfamoyl)inosine"                                                                                                             
1EI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-azanyl-5-[[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxysulfonylamino]-5-oxidanylidene-pentanoic 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 
1EI "Create component" 2013-01-03 RCSB 
1EI "Initial release"  2013-12-25 RCSB 
# 
