data_N3G # _chem_comp.id N3G _chem_comp.name "N-{[4-(6-amino-9H-purin-9-yl)butyl]sulfamoyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 N9 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-01 _chem_comp.pdbx_modified_date 2020-06-26 _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 511.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N3G _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 6ORU _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 N3G C21 C1 C 0 1 Y N N 53.582 22.381 21.838 -6.101 2.736 1.003 C21 N3G 1 N3G C24 C2 C 0 1 Y N N 50.456 24.189 22.485 -9.162 2.397 -0.781 C24 N3G 2 N3G C18 C3 C 0 1 N N N 54.493 21.571 18.926 -4.448 -0.163 0.594 C18 N3G 3 N3G C19 C4 C 0 1 N N N 54.274 22.972 19.434 -5.406 0.397 1.647 C19 N3G 4 N3G C23 C5 C 0 1 Y N N 51.698 23.545 22.085 -7.954 2.370 -0.062 C23 N3G 5 N3G C27 C6 C 0 1 Y N N 50.401 25.148 20.325 -9.275 0.098 -0.610 C27 N3G 6 N3G C29 C7 C 0 1 Y N N 52.181 23.789 20.777 -7.461 1.124 0.360 C29 N3G 7 N3G C30 C8 C 0 1 N N S 46.821 15.008 23.286 7.146 2.429 0.162 C30 N3G 8 N3G C32 C9 C 0 1 N N N 48.333 14.286 24.938 8.581 1.372 1.600 C32 N3G 9 N3G C01 C10 C 0 1 N N R 46.044 14.604 24.599 8.577 2.524 -0.380 C01 N3G 10 N3G C02 C11 C 0 1 N N N 45.447 15.902 25.140 8.736 1.824 -1.744 C02 N3G 11 N3G C04 C12 C 0 1 N N S 46.615 16.514 22.951 6.209 1.657 -0.788 C04 N3G 12 N3G C05 C13 C 0 1 N N N 47.721 17.231 22.124 5.213 0.808 0.005 C05 N3G 13 N3G C06 C14 C 0 1 N N N 47.784 16.847 20.585 4.220 0.154 -0.959 C06 N3G 14 N3G C07 C15 C 0 1 N N N 49.157 17.100 19.929 3.224 -0.695 -0.166 C07 N3G 15 N3G C08 C16 C 0 1 N N N 49.387 16.971 18.335 2.232 -1.349 -1.130 C08 N3G 16 N3G C09 C17 C 0 1 N N N 49.678 18.344 17.669 1.251 -2.185 -0.349 C09 N3G 17 N3G C16 C18 C 0 1 N N N 53.332 19.436 18.281 -2.565 -1.755 0.191 C16 N3G 18 N3G C17 C19 C 0 1 N N N 53.293 20.937 18.270 -3.524 -1.196 1.243 C17 N3G 19 N3G N11 N1 N 0 1 N N N 50.770 18.807 16.912 0.278 -2.860 -0.993 N11 N3G 20 N3G N15 N2 N 0 1 N N N 53.313 18.902 16.931 -1.681 -2.744 0.812 N15 N3G 21 N3G N20 N3 N 0 1 Y N N 53.371 23.065 20.616 -6.291 1.386 1.025 N20 N3G 22 N3G N22 N4 N 0 1 Y N N 52.603 22.661 22.726 -7.080 3.312 0.368 N22 N3G 23 N3G N25 N5 N 0 1 N N N 49.849 24.054 23.698 -9.701 3.595 -1.215 N25 N3G 24 N3G N26 N6 N 0 1 Y N N 49.834 24.997 21.568 -9.773 1.245 -1.035 N26 N3G 25 N3G N28 N7 N 0 1 Y N N 51.534 24.594 19.881 -8.148 0.024 0.067 N28 N3G 26 N3G N31 N8 N 0 1 N N N 48.143 14.763 23.648 7.289 1.676 1.418 N31 N3G 27 N3G N34 N9 N 0 1 N N N 47.060 14.155 25.539 9.386 1.815 0.624 N34 N3G 28 N3G O10 O1 O 0 1 N N N 48.910 19.244 17.847 1.337 -2.252 0.859 O10 N3G 29 N3G O13 O2 O 0 1 N N N 51.981 18.054 14.999 -1.707 -4.324 -1.084 O13 N3G 30 N3G O14 O3 O 0 1 N N N 52.209 16.767 17.012 -0.030 -4.577 0.752 O14 N3G 31 N3G O33 O4 O 0 1 N N N 49.380 13.990 25.517 8.987 0.750 2.563 O33 N3G 32 N3G S03 S1 S 0 1 N N N 46.496 17.229 24.610 7.374 0.588 -1.727 S03 N3G 33 N3G S12 S2 S 0 1 N N N 52.088 18.033 16.389 -0.800 -3.779 -0.135 S12 N3G 34 N3G H1 H1 H 0 1 N N N 54.415 21.723 22.034 -5.265 3.252 1.451 H1 N3G 35 N3G H2 H2 H 0 1 N N N 54.789 20.941 19.778 -5.020 -0.637 -0.203 H2 N3G 36 N3G H3 H3 H 0 1 N N N 55.310 21.599 18.190 -3.850 0.649 0.179 H3 N3G 37 N3G H4 H4 H 0 1 N N N 55.251 23.393 19.714 -6.004 -0.414 2.062 H4 N3G 38 N3G H5 H5 H 0 1 N N N 53.837 23.569 18.620 -4.834 0.871 2.444 H5 N3G 39 N3G H6 H6 H 0 1 N N N 49.873 25.784 19.630 -9.804 -0.816 -0.838 H6 N3G 40 N3G H7 H7 H 0 1 N N N 46.487 14.382 22.445 6.751 3.425 0.361 H7 N3G 41 N3G H8 H8 H 0 1 N N N 45.274 13.846 24.394 8.885 3.567 -0.453 H8 N3G 42 N3G H9 H9 H 0 1 N N N 44.431 16.043 24.742 8.603 2.534 -2.560 H9 N3G 43 N3G H10 H10 H 0 1 N N N 45.409 15.869 26.239 9.707 1.333 -1.816 H10 N3G 44 N3G H11 H11 H 0 1 N N N 45.637 16.658 22.469 5.688 2.342 -1.457 H11 N3G 45 N3G H12 H12 H 0 1 N N N 48.694 16.984 22.574 5.750 0.034 0.553 H12 N3G 46 N3G H13 H13 H 0 1 N N N 47.548 18.315 22.196 4.673 1.443 0.707 H13 N3G 47 N3G H14 H14 H 0 1 N N N 47.030 17.442 20.049 3.682 0.928 -1.507 H14 N3G 48 N3G H15 H15 H 0 1 N N N 47.545 15.778 20.486 4.760 -0.481 -1.661 H15 N3G 49 N3G H16 H16 H 0 1 N N N 49.856 16.392 20.398 3.762 -1.469 0.382 H16 N3G 50 N3G H17 H17 H 0 1 N N N 49.441 18.128 20.198 2.684 -0.060 0.536 H17 N3G 51 N3G H18 H18 H 0 1 N N N 48.482 16.542 17.880 1.694 -0.576 -1.678 H18 N3G 52 N3G H19 H19 H 0 1 N N N 50.241 16.302 18.154 2.772 -1.984 -1.832 H19 N3G 53 N3G H20 H20 H 0 1 N N N 52.456 19.058 18.829 -3.138 -2.230 -0.607 H20 N3G 54 N3G H21 H21 H 0 1 N N N 54.252 19.104 18.785 -1.968 -0.944 -0.225 H21 N3G 55 N3G H22 H22 H 0 1 N N N 53.246 21.277 17.225 -2.952 -0.721 2.040 H22 N3G 56 N3G H23 H23 H 0 1 N N N 52.389 21.266 18.803 -4.122 -2.007 1.658 H23 N3G 57 N3G H24 H24 H 0 1 N N N 50.722 19.773 16.656 0.208 -2.806 -1.959 H24 N3G 58 N3G H25 H25 H 0 1 N N N 54.126 18.326 16.845 -1.612 -2.794 1.778 H25 N3G 59 N3G H26 H26 H 0 1 N N N 49.009 24.596 23.713 -9.245 4.430 -1.024 H26 N3G 60 N3G H27 H27 H 0 1 N N N 49.627 23.092 23.854 -10.535 3.601 -1.710 H27 N3G 61 N3G H28 H28 H 0 1 N N N 48.905 14.920 23.020 6.565 1.439 2.018 H28 N3G 62 N3G H29 H29 H 0 1 N N N 46.886 13.810 26.461 10.347 1.690 0.587 H29 N3G 63 # # 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 N3G O13 S12 DOUB N N 1 N3G S12 N11 SING N N 2 N3G S12 N15 SING N N 3 N3G S12 O14 DOUB N N 4 N3G N11 C09 SING N N 5 N3G N15 C16 SING N N 6 N3G C09 O10 DOUB N N 7 N3G C09 C08 SING N N 8 N3G C17 C16 SING N N 9 N3G C17 C18 SING N N 10 N3G C08 C07 SING N N 11 N3G C18 C19 SING N N 12 N3G C19 N20 SING N N 13 N3G N28 C27 DOUB Y N 14 N3G N28 C29 SING Y N 15 N3G C07 C06 SING N N 16 N3G C27 N26 SING Y N 17 N3G C06 C05 SING N N 18 N3G N20 C29 SING Y N 19 N3G N20 C21 SING Y N 20 N3G C29 C23 DOUB Y N 21 N3G N26 C24 DOUB Y N 22 N3G C21 N22 DOUB Y N 23 N3G C23 C24 SING Y N 24 N3G C23 N22 SING Y N 25 N3G C05 C04 SING N N 26 N3G C24 N25 SING N N 27 N3G C04 C30 SING N N 28 N3G C04 S03 SING N N 29 N3G C30 N31 SING N N 30 N3G C30 C01 SING N N 31 N3G N31 C32 SING N N 32 N3G C01 C02 SING N N 33 N3G C01 N34 SING N N 34 N3G S03 C02 SING N N 35 N3G C32 O33 DOUB N N 36 N3G C32 N34 SING N N 37 N3G C21 H1 SING N N 38 N3G C18 H2 SING N N 39 N3G C18 H3 SING N N 40 N3G C19 H4 SING N N 41 N3G C19 H5 SING N N 42 N3G C27 H6 SING N N 43 N3G C30 H7 SING N N 44 N3G C01 H8 SING N N 45 N3G C02 H9 SING N N 46 N3G C02 H10 SING N N 47 N3G C04 H11 SING N N 48 N3G C05 H12 SING N N 49 N3G C05 H13 SING N N 50 N3G C06 H14 SING N N 51 N3G C06 H15 SING N N 52 N3G C07 H16 SING N N 53 N3G C07 H17 SING N N 54 N3G C08 H18 SING N N 55 N3G C08 H19 SING N N 56 N3G C16 H20 SING N N 57 N3G C16 H21 SING N N 58 N3G C17 H22 SING N N 59 N3G C17 H23 SING N N 60 N3G N11 H24 SING N N 61 N3G N15 H25 SING N N 62 N3G N25 H26 SING N N 63 N3G N25 H27 SING N N 64 N3G N31 H28 SING N N 65 N3G N34 H29 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 N3G SMILES ACDLabs 12.01 "c2nc1c(N)ncnc1n2CCCCNS(NC(CCCCC4C3NC(=O)NC3CS4)=O)(=O)=O" N3G InChI InChI 1.03 "InChI=1S/C19H29N9O4S2/c20-17-16-18(22-10-21-17)28(11-23-16)8-4-3-7-24-34(31,32)27-14(29)6-2-1-5-13-15-12(9-33-13)25-19(30)26-15/h10-13,15,24H,1-9H2,(H,27,29)(H2,20,21,22)(H2,25,26,30)/t12-,13-,15-/m0/s1" N3G InChIKey InChI 1.03 WPCYKZJXLXIRGW-YDHLFZDLSA-N N3G SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12" N3G SMILES CACTVS 3.385 "Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12" N3G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N" N3G SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)N" # # 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 N3G "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[4-(6-amino-9H-purin-9-yl)butyl]sulfamoyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" N3G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(6-aminopurin-9-yl)butylsulfamoyl]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N3G "Create component" 2019-05-01 RCSB N3G "Initial release" 2020-07-01 RCSB ##