data_E0V
# 
_chem_comp.id                                    E0V 
_chem_comp.name                                  "4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N7 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-21 
_chem_comp.pdbx_modified_date                    2018-07-20 
_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                        505.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0V 
_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        6BO6 
_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 
E0V C27 C1  C 0 1 N N S -58.214 -61.557 -32.857 -6.034 -1.119 -0.386 C27 E0V 1  
E0V C19 C2  C 0 1 N N N -62.549 -59.344 -34.184 -0.225 0.399  -0.715 C19 E0V 2  
E0V C15 C3  C 0 1 N N N -67.383 -61.138 -38.075 5.014  4.779  0.367  C15 E0V 3  
E0V C20 C4  C 0 1 N N N -61.123 -59.619 -33.674 -1.693 -0.002 -0.554 C20 E0V 4  
E0V C24 C5  C 0 1 N N R -58.948 -58.788 -33.093 -3.941 0.867  -0.318 C24 E0V 5  
E0V C31 C6  C 0 1 N N R -59.006 -59.548 -31.741 -4.405 0.281  -1.655 C31 E0V 6  
E0V C26 C7  C 0 1 N N S -57.681 -60.737 -34.044 -5.508 -0.479 0.901  C26 E0V 7  
E0V C23 C8  C 0 1 N N N -61.696 -57.280 -35.184 -0.622 2.385  0.611  C23 E0V 8  
E0V C33 C9  C 0 1 N N N -57.732 -61.551 -35.303 -5.604 -1.471 2.032  C33 E0V 9  
E0V C29 C10 C 0 1 N N S -58.115 -60.724 -31.636 -5.877 -0.126 -1.542 C29 E0V 10 
E0V C01 C11 C 0 1 N N N -63.216 -52.984 -42.334 8.173  -3.940 -0.530 C01 E0V 11 
E0V C03 C12 C 0 1 Y N N -64.254 -55.128 -41.619 6.059  -2.686 -0.280 C03 E0V 12 
E0V C04 C13 C 0 1 Y N N -65.396 -55.971 -41.701 6.800  -1.505 -0.247 C04 E0V 13 
E0V C05 C14 C 0 1 Y N N -65.604 -56.899 -40.712 6.153  -0.312 -0.107 C05 E0V 14 
E0V C06 C15 C 0 1 Y N N -64.672 -56.965 -39.668 4.745  -0.305 0.001  C06 E0V 15 
E0V C07 C16 C 0 1 Y N N -63.575 -56.091 -39.670 4.064  -1.518 -0.040 C07 E0V 16 
E0V C10 C17 C 0 1 Y N N -63.657 -57.746 -37.609 2.513  0.484  0.230  C10 E0V 17 
E0V C11 C18 C 0 1 Y N N -64.716 -57.895 -38.507 3.847  0.847  0.156  C11 E0V 18 
E0V C13 C19 C 0 1 Y N N -65.602 -59.624 -37.176 3.227  3.074  0.374  C13 E0V 19 
E0V C17 C20 C 0 1 Y N N -63.629 -58.609 -36.466 1.546  1.497  0.380  C17 E0V 20 
E0V C22 C21 C 0 1 N N N -60.270 -57.648 -34.719 -2.090 1.984  0.773  C22 E0V 21 
E0V N02 N1  N 0 1 N N N -63.993 -54.111 -42.673 6.713  -3.902 -0.417 N02 E0V 22 
E0V N08 N2  N 0 1 Y N N -63.402 -55.208 -40.630 4.744  -2.662 -0.178 N08 E0V 23 
E0V N12 N3  N 0 1 Y N N -65.669 -58.834 -38.266 4.163  2.157  0.233  N12 E0V 24 
E0V N14 N4  N 0 1 N N N -66.627 -60.613 -36.951 3.599  4.408  0.447  N14 E0V 25 
E0V N16 N5  N 0 1 Y N N -64.602 -59.514 -36.294 1.941  2.761  0.448  N16 E0V 26 
E0V N18 N6  N 0 1 N N N -62.521 -58.521 -35.438 0.200  1.176  0.458  N18 E0V 27 
E0V N21 N7  N 0 1 N N N -60.345 -58.405 -33.526 -2.515 1.207  -0.400 N21 E0V 28 
E0V O25 O1  O 0 1 N N N -58.511 -59.542 -34.284 -4.143 -0.096 0.718  O25 E0V 29 
E0V O28 O2  O 0 1 N N N -57.486 -62.748 -32.738 -7.415 -1.450 -0.225 O28 E0V 30 
E0V O30 O3  O 0 1 N N N -58.484 -61.473 -30.524 -6.298 -0.741 -2.761 O30 E0V 31 
E0V O32 O4  O 0 1 N N N -58.734 -58.582 -30.705 -4.258 1.263  -2.683 O32 E0V 32 
E0V O34 O5  O 0 1 N N N -58.786 -61.468 -36.056 -4.599 -1.883 2.561  O34 E0V 33 
E0V O35 O6  O 0 1 N N N -56.745 -62.300 -35.625 -6.806 -1.897 2.450  O35 E0V 34 
E0V S09 S1  S 0 1 Y N N -62.685 -56.471 -38.257 2.333  -1.257 0.112  S09 E0V 35 
E0V H1  H1  H 0 1 N N N -59.274 -61.783 -33.047 -5.465 -2.023 -0.603 H1  E0V 36 
E0V H2  H2  H 0 1 N N N -63.110 -58.801 -33.409 0.389  -0.497 -0.800 H2  E0V 37 
E0V H3  H3  H 0 1 N N N -63.047 -60.302 -34.393 -0.111 1.005  -1.614 H3  E0V 38 
E0V H4  H4  H 0 1 N N N -68.114 -61.876 -37.713 5.110  5.862  0.442  H4  E0V 39 
E0V H5  H5  H 0 1 N N N -67.911 -60.315 -38.578 5.560  4.309  1.185  H5  E0V 40 
E0V H6  H6  H 0 1 N N N -66.696 -61.621 -38.785 5.425  4.443  -0.585 H6  E0V 41 
E0V H7  H7  H 0 1 N N N -61.188 -60.118 -32.696 -2.019 -0.553 -1.436 H7  E0V 42 
E0V H8  H8  H 0 1 N N N -60.613 -60.280 -34.390 -1.803 -0.631 0.330  H8  E0V 43 
E0V H9  H9  H 0 1 N N N -58.336 -57.882 -32.972 -4.517 1.766  -0.096 H9  E0V 44 
E0V H10 H10 H 0 1 N N N -60.041 -59.901 -31.618 -3.802 -0.594 -1.897 H10 E0V 45 
E0V H11 H11 H 0 1 N N N -56.642 -60.438 -33.839 -6.104 0.402  1.139  H11 E0V 46 
E0V H12 H12 H 0 1 N N N -61.631 -56.695 -36.113 -0.512 3.014  -0.272 H12 E0V 47 
E0V H13 H13 H 0 1 N N N -62.184 -56.677 -34.404 -0.296 2.937  1.493  H13 E0V 48 
E0V H14 H14 H 0 1 N N N -57.077 -60.375 -31.529 -6.486 0.758  -1.348 H14 E0V 49 
E0V H15 H15 H 0 1 N N N -63.114 -52.331 -43.213 8.484  -3.374 -1.409 H15 E0V 50 
E0V H16 H16 H 0 1 N N N -63.709 -52.430 -41.521 8.619  -3.500 0.362  H16 E0V 51 
E0V H17 H17 H 0 1 N N N -62.220 -53.312 -42.003 8.504  -4.974 -0.629 H17 E0V 52 
E0V H18 H18 H 0 1 N N N -66.087 -55.883 -42.526 7.876  -1.535 -0.331 H18 E0V 53 
E0V H19 H19 H 0 1 N N N -66.459 -57.558 -40.737 6.709  0.614  -0.078 H19 E0V 54 
E0V H20 H20 H 0 1 N N N -59.771 -58.242 -35.499 -2.204 1.377  1.671  H20 E0V 55 
E0V H21 H21 H 0 1 N N N -59.695 -56.728 -34.534 -2.704 2.880  0.858  H21 E0V 56 
E0V H22 H22 H 0 1 N N N -64.881 -53.775 -42.987 6.204  -4.728 -0.437 H22 E0V 57 
E0V H23 H23 H 0 1 N N N -67.289 -60.206 -36.322 2.922  5.095  0.550  H23 E0V 58 
E0V H25 H25 H 0 1 N N N -57.819 -63.251 -32.004 -7.588 -2.076 0.491  H25 E0V 59 
E0V H26 H26 H 0 1 N N N -58.419 -60.935 -29.744 -7.220 -1.030 -2.758 H26 E0V 60 
E0V H27 H27 H 0 1 N N N -58.760 -59.010 -29.857 -4.534 0.959  -3.558 H27 E0V 61 
E0V H28 H28 H 0 1 N N N -56.933 -62.736 -36.448 -6.818 -2.534 3.178  H28 E0V 62 
# 
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 
E0V N02 C01 SING N N 1  
E0V N02 C03 SING N N 2  
E0V C04 C03 DOUB Y N 3  
E0V C04 C05 SING Y N 4  
E0V C03 N08 SING Y N 5  
E0V C05 C06 DOUB Y N 6  
E0V N08 C07 DOUB Y N 7  
E0V C07 C06 SING Y N 8  
E0V C07 S09 SING Y N 9  
E0V C06 C11 SING Y N 10 
E0V C11 N12 DOUB Y N 11 
E0V C11 C10 SING Y N 12 
E0V N12 C13 SING Y N 13 
E0V S09 C10 SING Y N 14 
E0V C15 N14 SING N N 15 
E0V C10 C17 DOUB Y N 16 
E0V C13 N14 SING N N 17 
E0V C13 N16 DOUB Y N 18 
E0V C17 N16 SING Y N 19 
E0V C17 N18 SING N N 20 
E0V O34 C33 DOUB N N 21 
E0V O35 C33 SING N N 22 
E0V N18 C23 SING N N 23 
E0V N18 C19 SING N N 24 
E0V C33 C26 SING N N 25 
E0V C23 C22 SING N N 26 
E0V C22 N21 SING N N 27 
E0V O25 C26 SING N N 28 
E0V O25 C24 SING N N 29 
E0V C19 C20 SING N N 30 
E0V C26 C27 SING N N 31 
E0V C20 N21 SING N N 32 
E0V N21 C24 SING N N 33 
E0V C24 C31 SING N N 34 
E0V C27 O28 SING N N 35 
E0V C27 C29 SING N N 36 
E0V C31 C29 SING N N 37 
E0V C31 O32 SING N N 38 
E0V C29 O30 SING N N 39 
E0V C27 H1  SING N N 40 
E0V C19 H2  SING N N 41 
E0V C19 H3  SING N N 42 
E0V C15 H4  SING N N 43 
E0V C15 H5  SING N N 44 
E0V C15 H6  SING N N 45 
E0V C20 H7  SING N N 46 
E0V C20 H8  SING N N 47 
E0V C24 H9  SING N N 48 
E0V C31 H10 SING N N 49 
E0V C26 H11 SING N N 50 
E0V C23 H12 SING N N 51 
E0V C23 H13 SING N N 52 
E0V C29 H14 SING N N 53 
E0V C01 H15 SING N N 54 
E0V C01 H16 SING N N 55 
E0V C01 H17 SING N N 56 
E0V C04 H18 SING N N 57 
E0V C05 H19 SING N N 58 
E0V C22 H20 SING N N 59 
E0V C22 H21 SING N N 60 
E0V N02 H22 SING N N 61 
E0V N14 H23 SING N N 62 
E0V O28 H25 SING N N 63 
E0V O30 H26 SING N N 64 
E0V O32 H27 SING N N 65 
E0V O35 H28 SING N N 66 
# 
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 
E0V SMILES           ACDLabs              12.01 "C5(O)C(C(C(N1CCN(CC1)c4c3c(c2ccc(nc2s3)NC)nc(NC)n4)OC5C(=O)O)O)O" 
E0V InChI            InChI                1.03  
"InChI=1S/C21H27N7O6S/c1-22-10-4-3-9-11-16(35-18(9)24-10)17(26-21(23-2)25-11)27-5-7-28(8-6-27)19-14(31)12(29)13(30)15(34-19)20(32)33/h3-4,12-15,19,29-31H,5-8H2,1-2H3,(H,22,24)(H,32,33)(H,23,25,26)/t12-,13-,14+,15-,19+/m0/s1" 
E0V InChIKey         InChI                1.03  FTTVFXSMHOJZPZ-KVMGVCFTSA-N 
E0V SMILES_CANONICAL CACTVS               3.385 "CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)n1" 
E0V SMILES           CACTVS               3.385 "CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)n1" 
E0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)sc2n1" 
E0V SMILES           "OpenEye OEToolkits" 2.0.6 "CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O)sc2n1" 
# 
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 
E0V "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine"                                                                                              
E0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[4,11-bis(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl]piperazin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic 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 
E0V "Create component" 2017-11-21 RCSB 
E0V "Initial release"  2018-07-25 RCSB 
# 
