data_5LG # _chem_comp.id 5LG _chem_comp.name "(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C26 H37 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-20 _chem_comp.pdbx_modified_date 2016-04-29 _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 543.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5E0G _chem_comp.pdbx_subcomponent_list "PHQ 5LB GAU LEU" _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 5LG C30 C8 C 0 1 N N N 18.581 -55.131 140.242 2.687 1.154 0.373 C1 PHQ 1 5LG O39 O3 O 0 1 N N N 19.081 -56.037 140.820 2.154 0.808 1.408 O1 PHQ 2 5LG O31 O2 O 0 1 N N N 17.950 -54.084 140.906 4.021 1.044 0.232 O2 PHQ 3 5LG C1 C20 C 0 1 N N N ? ? ? 4.760 0.502 1.359 C2 PHQ 4 5LG C2 C26 C 0 1 Y N N ? ? ? 6.227 0.454 1.021 C3 PHQ 5 5LG C3 C21 C 0 1 Y N N ? ? ? 7.039 1.536 1.306 C4 PHQ 6 5LG C4 C22 C 0 1 Y N N ? ? ? 8.385 1.492 0.996 C5 PHQ 7 5LG C5 C23 C 0 1 Y N N ? ? ? 8.920 0.365 0.400 C6 PHQ 8 5LG C6 C24 C 0 1 Y N N ? ? ? 8.109 -0.718 0.116 C7 PHQ 9 5LG C7 C25 C 0 1 Y N N ? ? ? 6.764 -0.675 0.430 C8 PHQ 10 5LG N15 N1 N 0 1 N N N 17.006 -53.282 134.198 -5.716 1.383 -0.016 N15 5LB 11 5LG C16 C1 C 0 1 N N N 15.713 -53.797 133.778 -5.008 2.352 0.824 C16 5LB 12 5LG C17 C2 C 0 1 N N N 15.673 -55.315 133.757 -4.769 3.635 0.026 C17 5LB 13 5LG N26 N2 N 0 1 Y N N 16.105 -55.831 135.039 -3.332 3.797 -0.214 N26 5LB 14 5LG O01 O1 O 0 1 N N N 20.058 -54.278 136.680 -1.219 0.417 -1.427 O01 5LB 15 5LG C02 C3 C 0 1 N N N 20.251 -55.395 137.048 -0.159 0.444 -0.839 C02 5LB 16 5LG C22 C4 C 0 1 N N S 19.428 -56.071 138.139 0.488 1.759 -0.487 C22 5LB 17 5LG C23 C5 C 0 1 N N N 18.538 -57.191 137.598 -0.037 2.852 -1.420 C23 5LB 18 5LG C24 C6 C 0 1 Y N N 17.384 -56.675 136.760 -1.289 3.454 -0.838 C24 5LB 19 5LG C25 C7 C 0 1 Y N N 17.346 -56.207 135.405 -2.527 2.906 -0.836 C25 5LB 20 5LG N27 N3 N 0 1 Y N N 15.378 -56.045 136.111 -2.620 4.811 0.134 N27 5LB 21 5LG N28 N4 N 0 1 Y N N 16.115 -56.537 137.106 -1.396 4.637 -0.222 N28 5LB 22 5LG N29 N5 N 0 1 N N N 18.619 -55.077 138.804 1.941 1.644 -0.637 N29 5LB 23 5LG N10 N7 N 0 1 N N N 21.860 -54.068 133.609 -2.528 -2.600 -0.016 N GAU 24 5LG C11 C15 C 0 1 N N S 21.212 -53.577 132.413 -3.419 -2.827 1.148 CA GAU 25 5LG C12 C16 C 0 1 N N N 20.461 -52.301 132.774 -4.747 -2.112 0.890 CB GAU 26 5LG C13 C17 C 0 1 N N N 19.360 -52.540 133.800 -4.511 -0.601 0.840 CG GAU 27 5LG C14 C18 C 0 1 N N N 18.063 -53.112 133.240 -5.758 0.084 0.341 CD GAU 28 5LG O18 O5 O 0 1 N N N 17.886 -53.414 132.093 -6.798 -0.534 0.262 OE1 GAU 29 5LG C19 C19 C 0 1 N N N 22.275 -53.323 131.350 -3.668 -4.327 1.320 C GAU 30 5LG O20 O6 O 0 1 N N N 22.921 -54.494 130.961 -2.445 -4.975 1.676 OXT GAU 31 5LG N03 N6 N 0 1 N N N 21.319 -56.188 136.513 0.467 -0.715 -0.486 N LEU 32 5LG C04 C9 C 0 1 N N S 22.183 -55.627 135.502 -0.252 -1.966 -0.805 CA LEU 33 5LG C09 C10 C 0 1 N N N 21.396 -55.260 134.256 -1.239 -2.274 0.308 C LEU 34 5LG O21 O4 O 0 1 N N N 20.476 -55.899 133.846 -0.888 -2.217 1.468 O LEU 35 5LG C05 C11 C 0 1 N N N 23.297 -56.583 135.114 0.749 -3.116 -0.930 CB LEU 36 5LG C06 C12 C 0 1 N N N 24.182 -56.960 136.288 1.669 -2.863 -2.127 CG LEU 37 5LG C07 C13 C 0 1 N N N 25.211 -57.990 135.825 2.748 -3.947 -2.179 CD1 LEU 38 5LG C08 C14 C 0 1 N N N 24.852 -55.747 136.934 0.847 -2.899 -3.417 CD2 LEU 39 5LG H11 H11 H 0 1 N N N ? ? ? 4.609 1.137 2.232 H21 PHQ 40 5LG H32 H32 H 0 1 N N N ? ? ? 4.404 -0.505 1.577 H22 PHQ 41 5LG H33 H33 H 0 1 N N N ? ? ? 6.620 2.417 1.771 H41 PHQ 42 5LG H34 H34 H 0 1 N N N ? ? ? 9.018 2.338 1.218 H51 PHQ 43 5LG H35 H35 H 0 1 N N N ? ? ? 9.972 0.331 0.157 H61 PHQ 44 5LG H36 H36 H 0 1 N N N ? ? ? 8.528 -1.598 -0.350 H71 PHQ 45 5LG H37 H37 H 0 1 N N N ? ? ? 6.130 -1.521 0.208 H81 PHQ 46 5LG H2 H2 H 0 1 N N N 15.496 -53.424 132.766 -5.610 2.577 1.705 H7 5LB 47 5LG H3 H3 H 0 1 N N N 14.944 -53.433 134.476 -4.051 1.933 1.135 H8 5LB 48 5LG H5 H5 H 0 1 N N N 16.343 -55.688 132.968 -5.292 3.573 -0.928 H9 5LB 49 5LG H4 H4 H 0 1 N N N 14.645 -55.651 133.555 -5.142 4.490 0.591 H10 5LB 50 5LG H6 H6 H 0 1 N N N 20.125 -56.513 138.867 0.249 2.017 0.545 H26 5LB 51 5LG H7 H7 H 0 1 N N N 18.129 -57.756 138.449 0.721 3.627 -1.533 H27 5LB 52 5LG H8 H8 H 0 1 N N N 19.153 -57.858 136.976 -0.261 2.419 -2.395 H28 5LB 53 5LG H9 H9 H 0 1 N N N 18.208 -56.161 134.756 -2.814 1.950 -1.249 H29 5LB 54 5LG H1 H1 H 0 1 N N N 17.160 -53.045 135.157 -6.158 1.677 -0.828 H2 5LB 55 5LG H10 H10 H 0 1 N N N 18.110 -54.385 138.291 2.366 1.921 -1.464 H1 5LB 56 5LG H23 H23 H 0 1 N N N 22.640 -53.571 133.989 -2.835 -2.676 -0.933 H GAU 57 5LG H24 H24 H 0 1 N N N 20.496 -54.322 132.036 -2.955 -2.424 2.048 HA GAU 58 5LG H25 H25 H 0 1 N N N 21.177 -51.576 133.188 -5.161 -2.447 -0.062 HB2 GAU 59 5LG H26 H26 H 0 1 N N N 20.008 -51.888 131.861 -5.447 -2.344 1.692 HB3 GAU 60 5LG H27 H27 H 0 1 N N N 19.744 -53.243 134.554 -4.271 -0.238 1.839 HG2 GAU 61 5LG H28 H28 H 0 1 N N N 19.128 -51.578 134.280 -3.682 -0.384 0.166 HG3 GAU 62 5LG H29 H29 H 0 1 N N N 23.022 -52.625 131.756 -4.406 -4.485 2.107 HO1 GAU 63 5LG H30 H30 H 0 1 N N N 21.794 -52.874 130.468 -4.041 -4.743 0.384 HO2 GAU 64 5LG H31 H31 H 0 1 N N N 23.573 -54.292 130.300 -2.528 -5.930 1.802 HXT GAU 65 5LG H12 H12 H 0 1 N N N 21.464 -57.123 136.838 1.334 -0.717 -0.052 H LEU 66 5LG H13 H13 H 0 1 N N N 22.644 -54.709 135.895 -0.793 -1.848 -1.743 HA LEU 67 5LG H14 H14 H 0 1 N N N 22.847 -57.499 134.704 1.346 -3.178 -0.020 HB2 LEU 68 5LG H15 H15 H 0 1 N N N 23.919 -56.104 134.344 0.211 -4.052 -1.077 HB3 LEU 69 5LG H16 H16 H 0 1 N N N 23.548 -57.438 137.049 2.140 -1.886 -2.023 HG LEU 70 5LG H17 H17 H 0 1 N N N 25.857 -58.269 136.670 2.276 -4.924 -2.282 HD11 LEU 71 5LG H18 H18 H 0 1 N N N 24.691 -58.884 135.450 3.402 -3.767 -3.031 HD12 LEU 72 5LG H19 H19 H 0 1 N N N 25.825 -57.559 135.021 3.333 -3.921 -1.259 HD13 LEU 73 5LG H20 H20 H 0 1 N N N 25.478 -56.078 137.775 0.079 -2.128 -3.380 HD21 LEU 74 5LG H21 H21 H 0 1 N N N 25.479 -55.235 136.189 1.502 -2.720 -4.270 HD22 LEU 75 5LG H22 H22 H 0 1 N N N 24.080 -55.055 137.302 0.376 -3.877 -3.521 HD23 LEU 76 # 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 5LG O20 C19 SING N N 1 5LG C19 C11 SING N N 2 5LG O18 C14 DOUB N N 3 5LG C11 C12 SING N N 4 5LG C11 N10 SING N N 5 5LG C12 C13 SING N N 6 5LG C14 C13 SING N N 7 5LG C14 N15 SING N N 8 5LG N10 C09 SING N N 9 5LG C17 C16 SING N N 10 5LG C17 N26 SING N N 11 5LG C16 N15 SING N N 12 5LG O21 C09 DOUB N N 13 5LG C09 C04 SING N N 14 5LG N26 C25 SING Y N 15 5LG N26 N27 SING Y N 16 5LG C05 C04 SING N N 17 5LG C05 C06 SING N N 18 5LG C25 C24 DOUB Y N 19 5LG C04 N03 SING N N 20 5LG C07 C06 SING N N 21 5LG N27 N28 DOUB Y N 22 5LG C06 C08 SING N N 23 5LG N03 C02 SING N N 24 5LG O01 C02 DOUB N N 25 5LG C24 N28 SING Y N 26 5LG C24 C23 SING N N 27 5LG C02 C22 SING N N 28 5LG C23 C22 SING N N 29 5LG C22 N29 SING N N 30 5LG N29 C30 SING N N 31 5LG C30 O39 DOUB N N 32 5LG C30 O31 SING N N 33 5LG N15 H1 SING N N 34 5LG C16 H2 SING N N 35 5LG C16 H3 SING N N 36 5LG C17 H4 SING N N 37 5LG C17 H5 SING N N 38 5LG C22 H6 SING N N 39 5LG C23 H7 SING N N 40 5LG C23 H8 SING N N 41 5LG C25 H9 SING N N 42 5LG N29 H10 SING N N 43 5LG N03 H12 SING N N 44 5LG C04 H13 SING N N 45 5LG C05 H14 SING N N 46 5LG C05 H15 SING N N 47 5LG C06 H16 SING N N 48 5LG C07 H17 SING N N 49 5LG C07 H18 SING N N 50 5LG C07 H19 SING N N 51 5LG C08 H20 SING N N 52 5LG C08 H21 SING N N 53 5LG C08 H22 SING N N 54 5LG N10 H23 SING N N 55 5LG C11 H24 SING N N 56 5LG C12 H25 SING N N 57 5LG C12 H26 SING N N 58 5LG C13 H27 SING N N 59 5LG C13 H28 SING N N 60 5LG C19 H29 SING N N 61 5LG C19 H30 SING N N 62 5LG O20 H31 SING N N 63 5LG O31 C1 SING N N 64 5LG C1 C2 SING N N 65 5LG C2 C3 DOUB Y N 66 5LG C3 C4 SING Y N 67 5LG C4 C5 DOUB Y N 68 5LG C5 C6 SING Y N 69 5LG C6 C7 DOUB Y N 70 5LG C7 C2 SING Y N 71 5LG C1 H11 SING N N 72 5LG C1 H32 SING N N 73 5LG C3 H33 SING N N 74 5LG C4 H34 SING N N 75 5LG C5 H35 SING N N 76 5LG C6 H36 SING N N 77 5LG C7 H37 SING N N 78 # 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 5LG InChI InChI 1.03 "InChI=1S/C26H37N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14,17,19,21-22,34H,8-13,15-16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1" 5LG InChIKey InChI 1.03 SZXOIWBJCNDQNX-BVSLBCMMSA-N 5LG SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3" 5LG SMILES CACTVS 3.385 "CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3" 5LG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCn2cc(nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO" 5LG SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)CC1C(=O)NC(CCC(=O)NCCn2cc(nn2)CC(C(=O)N1)NC(=O)OCc3ccccc3)CO" # 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 5LG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5LG "Create component" 2015-10-20 RCSB 5LG "Modify subcomponent list" 2015-10-20 RCSB 5LG "Other modification" 2015-10-20 RCSB 5LG "Initial release" 2016-05-04 RCSB #