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 #