data_V64 # _chem_comp.id V64 _chem_comp.name "tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H48 N6 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-31 _chem_comp.pdbx_modified_date 2016-02-05 _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 592.727 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V64 _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 5DGJ _chem_comp.pdbx_subcomponent_list "BOC 5AR GAU ALC" _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 V64 O42 O6 O 0 1 N N N 17.277 -57.203 140.515 4.522 0.315 -0.644 O1 BOC 1 V64 C36 C20 C 0 1 N N N 16.593 -56.476 139.867 3.811 -0.208 0.191 C BOC 2 V64 O37 O5 O 0 1 N N N 16.268 -55.160 140.269 4.196 -0.235 1.481 O2 BOC 3 V64 C38 C21 C 0 1 N N N 16.629 -54.743 141.583 5.473 0.378 1.801 CT BOC 4 V64 C39 C30 C 0 1 N N N 15.927 -55.620 142.649 5.738 0.250 3.302 C1 BOC 5 V64 C40 C23 C 0 1 N N N 18.169 -54.815 141.746 6.587 -0.327 1.024 C2 BOC 6 V64 C41 C24 C 0 1 N N N 16.179 -53.268 141.732 5.438 1.858 1.414 C3 BOC 7 V64 O01 O1 O 0 1 N N N 17.537 -56.316 136.406 0.873 0.715 -2.877 O01 5AR 8 V64 C02 C1 C 0 1 N N N 17.639 -57.420 136.849 1.532 0.585 -1.868 C02 5AR 9 V64 N18 N3 N 0 1 N N N 14.284 -54.088 132.920 -3.465 -0.463 2.845 N18 5AR 10 V64 C27 C17 C 0 1 N N S 16.662 -57.990 137.861 2.216 -0.725 -1.577 C27 5AR 11 V64 C28 C18 C 0 1 N N N 15.593 -58.790 137.121 1.246 -1.878 -1.844 C28 5AR 12 V64 C29 C19 C 0 1 N N N 14.856 -59.728 138.107 1.834 -3.181 -1.302 C29 5AR 13 V64 N35 N4 N 0 1 N N N 16.031 -56.917 138.585 2.635 -0.755 -0.173 N35 5AR 14 V64 N1 N5 N 0 1 Y N N ? ? ? 0.468 -5.267 -1.028 N1 5AR 15 V64 N2 N6 N 0 1 Y N N ? ? ? -0.536 -5.674 -0.333 N2 5AR 16 V64 C4 C10 C 0 1 Y N N ? ? ? -0.942 -4.712 0.446 C4 5AR 17 V64 O1 O7 O 0 1 Y N N ? ? ? -0.148 -3.652 0.224 O1 5AR 18 V64 C6 C25 C 0 1 Y N N ? ? ? 0.734 -4.029 -0.717 C5 5AR 19 V64 C1 C26 C 0 1 N N N ? ? ? -2.093 -4.775 1.417 C1 5AR 20 V64 C2 C27 C 0 1 N N N ? ? ? -2.914 -3.488 1.318 C2 5AR 21 V64 C3 C28 C 0 1 N N N ? ? ? -3.073 -2.875 2.711 C3 5AR 22 V64 C5 C29 C 0 1 N N N ? ? ? -4.130 -1.770 2.664 C6 5AR 23 V64 N13 N2 N 0 1 N N N 19.430 -56.219 133.543 -1.306 3.677 -0.331 N GAU 24 V64 C14 C11 C 0 1 N N S 18.895 -55.751 132.274 -2.207 3.767 0.843 CA GAU 25 V64 C15 C12 C 0 1 N N N 18.029 -54.515 132.532 -3.179 2.587 0.803 CB GAU 26 V64 C16 C13 C 0 1 N N N 16.678 -54.909 133.144 -3.254 1.941 2.189 CG GAU 27 V64 C17 C14 C 0 1 N N N 15.693 -53.745 132.954 -3.920 0.594 2.079 CD GAU 28 V64 O23 O2 O 0 1 N N N 16.055 -52.610 132.843 -4.849 0.443 1.314 OE1 GAU 29 V64 C24 C16 C 0 1 N N N 20.060 -55.445 131.340 -1.381 3.710 2.129 C GAU 30 V64 O25 O3 O 0 1 N N N 20.693 -56.556 130.980 -0.271 4.604 2.023 OXT GAU 31 V64 N03 N1 N 0 1 N N N 18.733 -58.304 136.440 1.662 1.623 -0.998 N ALC 32 V64 C04 C2 C 0 1 N N S 19.672 -57.779 135.477 0.815 2.806 -1.265 CA ALC 33 V64 C12 C22 C 0 1 N N N 18.939 -57.425 134.184 -0.161 2.959 -0.127 C ALC 34 V64 O26 O4 O 0 1 N N N 18.051 -58.077 133.715 0.066 2.454 0.952 O ALC 35 V64 C05 C3 C 0 1 N N N 20.776 -58.786 135.101 0.052 2.609 -2.577 CB ALC 36 V64 C06 C4 C 0 1 N N N 21.687 -59.187 136.304 -0.916 1.433 -2.431 CG ALC 37 V64 C07 C5 C 0 1 N N N 22.348 -57.937 136.922 -1.114 0.764 -3.793 CD2 ALC 38 V64 C08 C6 C 0 1 N N N 23.757 -58.075 137.515 -2.082 -0.412 -3.647 CE2 ALC 39 V64 C09 C7 C 0 1 N N N 24.665 -59.183 136.965 -3.428 0.097 -3.128 CZ ALC 40 V64 C10 C8 C 0 1 N N N 23.991 -60.465 136.463 -3.230 0.766 -1.767 CE1 ALC 41 V64 C11 C9 C 0 1 N N N 22.612 -60.314 135.807 -2.262 1.941 -1.912 CD1 ALC 42 V64 H36 H36 H 0 1 N N N 16.219 -55.281 143.654 5.762 -0.804 3.578 H11 BOC 43 V64 H37 H37 H 0 1 N N N 14.836 -55.532 142.536 6.696 0.711 3.543 H12 BOC 44 V64 H38 H38 H 0 1 N N N 16.226 -56.670 142.515 4.944 0.752 3.856 H13 BOC 45 V64 H39 H39 H 0 1 N N N 18.446 -54.493 142.761 6.398 -0.235 -0.045 H21 BOC 46 V64 H40 H40 H 0 1 N N N 18.507 -55.849 141.585 7.545 0.134 1.265 H22 BOC 47 V64 H41 H41 H 0 1 N N N 18.647 -54.154 141.008 6.611 -1.381 1.300 H23 BOC 48 V64 H42 H42 H 0 1 N N N 16.440 -52.904 142.737 4.645 2.360 1.967 H31 BOC 49 V64 H43 H43 H 0 1 N N N 16.687 -52.652 140.976 6.397 2.319 1.654 H32 BOC 50 V64 H44 H44 H 0 1 N N N 15.090 -53.201 141.589 5.249 1.949 0.344 H33 BOC 51 V64 H22 H22 H 0 1 N N N 13.658 -54.527 133.565 -2.736 -0.359 3.476 H22 5AR 52 V64 H23 H23 H 0 1 N N N 13.775 -52.082 132.671 -4.855 -1.924 3.463 H23 5AR 53 V64 H24 H24 H 0 1 N N N 12.604 -53.025 133.578 -4.638 -1.790 1.699 H24 5AR 54 V64 H29 H29 H 0 1 N N N 17.200 -58.656 138.552 3.090 -0.829 -2.219 H29 5AR 55 V64 H30 H30 H 0 1 N N N 14.869 -58.097 136.667 0.296 -1.676 -1.350 H30 5AR 56 V64 H31 H31 H 0 1 N N N 16.069 -59.392 136.333 1.083 -1.973 -2.918 H31 5AR 57 V64 H32 H32 H 0 1 N N N 15.157 -60.772 138.278 2.319 -3.726 -2.113 H32 5AR 58 V64 H33 H33 H 0 1 N N N 14.300 -59.359 138.981 2.567 -2.955 -0.528 H33 5AR 59 V64 H35 H35 H 0 1 N N N 15.214 -56.474 138.216 2.065 -1.169 0.494 H35 5AR 60 V64 H34 H34 H 0 1 N N N ? ? ? -2.726 -5.629 1.176 H34 5AR 61 V64 H45 H45 H 0 1 N N N ? ? ? -1.707 -4.883 2.431 H45 5AR 62 V64 H46 H46 H 0 1 N N N ? ? ? -2.402 -2.780 0.666 H46 5AR 63 V64 H47 H47 H 0 1 N N N ? ? ? -3.897 -3.716 0.907 H47 5AR 64 V64 H48 H48 H 0 1 N N N ? ? ? -3.386 -3.647 3.414 H48 5AR 65 V64 H49 H49 H 0 1 N N N ? ? ? -2.121 -2.454 3.033 H49 5AR 66 V64 H16 H16 H 0 1 N N N 20.157 -55.695 133.987 -1.515 4.095 -1.181 H GAU 67 V64 H17 H17 H 0 1 N N N 18.270 -56.534 131.820 -2.765 4.703 0.804 HA GAU 68 V64 H18 H18 H 0 1 N N N 18.557 -53.844 133.226 -4.168 2.941 0.513 HB2 GAU 69 V64 H19 H19 H 0 1 N N N 17.854 -53.993 131.580 -2.829 1.852 0.078 HB3 GAU 70 V64 H20 H20 H 0 1 N N N 16.291 -55.807 132.640 -2.247 1.817 2.587 HG2 GAU 71 V64 H21 H21 H 0 1 N N N 16.804 -55.116 134.217 -3.833 2.579 2.856 HG3 GAU 72 V64 H26 H26 H 0 1 N N N 20.768 -54.780 131.856 -2.004 4.003 2.974 HO1 GAU 73 V64 H27 H27 H 0 1 N N N 19.676 -54.944 130.440 -1.016 2.694 2.282 HO2 GAU 74 V64 H28 H28 H 0 1 N N N 21.413 -56.337 130.400 0.297 4.620 2.805 HXT GAU 75 V64 H1 H1 H 0 1 N N N 18.825 -59.228 136.811 2.274 1.589 -0.247 H ALC 76 V64 H2 H2 H 0 1 N N N 20.147 -56.870 135.875 1.440 3.697 -1.335 HA ALC 77 V64 H3 H3 H 0 1 N N N 20.299 -59.695 134.707 -0.509 3.514 -2.811 HB2 ALC 78 V64 H4 H4 H 0 1 N N N 21.407 -58.336 134.321 0.758 2.401 -3.380 HB3 ALC 79 V64 H5 H5 H 0 1 N N N 21.031 -59.621 137.073 -0.505 0.709 -1.727 HG ALC 80 V64 H7 H7 H 0 1 N N N 21.688 -57.586 137.729 -1.525 1.488 -4.497 HD23 ALC 81 V64 H6 H6 H 0 1 N N N 22.401 -57.173 136.132 -0.155 0.401 -4.163 HD22 ALC 82 V64 H9 H9 H 0 1 N N N 23.642 -58.252 138.594 -2.223 -0.889 -4.617 HE23 ALC 83 V64 H8 H8 H 0 1 N N N 24.275 -57.118 137.354 -1.671 -1.136 -2.943 HE22 ALC 84 V64 H11 H11 H 0 1 N N N 25.232 -58.757 136.124 -3.839 0.820 -3.832 HZ3 ALC 85 V64 H10 H10 H 0 1 N N N 25.360 -59.469 137.768 -4.118 -0.741 -3.025 HZ2 ALC 86 V64 H13 H13 H 0 1 N N N 24.662 -60.925 135.723 -4.189 1.128 -1.397 HE13 ALC 87 V64 H12 H12 H 0 1 N N N 23.877 -61.140 137.324 -2.819 0.042 -1.063 HE12 ALC 88 V64 H14 H14 H 0 1 N N N 22.076 -61.263 135.953 -2.121 2.418 -0.942 HD12 ALC 89 V64 H15 H15 H 0 1 N N N 22.779 -60.148 134.732 -2.673 2.665 -2.616 HD13 ALC 90 # 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 V64 O25 C24 SING N N 1 V64 C24 C14 SING N N 2 V64 C14 C15 SING N N 3 V64 C14 N13 SING N N 4 V64 C15 C16 SING N N 5 V64 C5 N18 SING N N 6 V64 O23 C17 DOUB N N 7 V64 N18 C17 SING N N 8 V64 C17 C16 SING N N 9 V64 N13 C12 SING N N 10 V64 O26 C12 DOUB N N 11 V64 C12 C04 SING N N 12 V64 C05 C04 SING N N 13 V64 C05 C06 SING N N 14 V64 C04 N03 SING N N 15 V64 C11 C06 SING N N 16 V64 C11 C10 SING N N 17 V64 C06 C07 SING N N 18 V64 O01 C02 DOUB N N 19 V64 N03 C02 SING N N 20 V64 C10 C09 SING N N 21 V64 C02 C27 SING N N 22 V64 C07 C08 SING N N 23 V64 C09 C08 SING N N 24 V64 C28 C27 SING N N 25 V64 C28 C29 SING N N 26 V64 C27 N35 SING N N 27 V64 N35 C36 SING N N 28 V64 C36 O37 SING N N 29 V64 C36 O42 DOUB N N 30 V64 O37 C38 SING N N 31 V64 C38 C41 SING N N 32 V64 C38 C40 SING N N 33 V64 C38 C39 SING N N 34 V64 N03 H1 SING N N 35 V64 C04 H2 SING N N 36 V64 C05 H3 SING N N 37 V64 C05 H4 SING N N 38 V64 C06 H5 SING N N 39 V64 C07 H6 SING N N 40 V64 C07 H7 SING N N 41 V64 C08 H8 SING N N 42 V64 C08 H9 SING N N 43 V64 C09 H10 SING N N 44 V64 C09 H11 SING N N 45 V64 C10 H12 SING N N 46 V64 C10 H13 SING N N 47 V64 C11 H14 SING N N 48 V64 C11 H15 SING N N 49 V64 N13 H16 SING N N 50 V64 C14 H17 SING N N 51 V64 C15 H18 SING N N 52 V64 C15 H19 SING N N 53 V64 C16 H20 SING N N 54 V64 C16 H21 SING N N 55 V64 N18 H22 SING N N 56 V64 C5 H23 SING N N 57 V64 C5 H24 SING N N 58 V64 C24 H26 SING N N 59 V64 C24 H27 SING N N 60 V64 O25 H28 SING N N 61 V64 C27 H29 SING N N 62 V64 C28 H30 SING N N 63 V64 C28 H31 SING N N 64 V64 C29 H32 SING N N 65 V64 C29 H33 SING N N 66 V64 N35 H35 SING N N 67 V64 C39 H36 SING N N 68 V64 C39 H37 SING N N 69 V64 C39 H38 SING N N 70 V64 C40 H39 SING N N 71 V64 C40 H40 SING N N 72 V64 C40 H41 SING N N 73 V64 C41 H42 SING N N 74 V64 C41 H43 SING N N 75 V64 C41 H44 SING N N 76 V64 C29 C6 SING N N 77 V64 C6 N1 DOUB Y N 78 V64 N1 N2 SING Y N 79 V64 N2 C4 DOUB Y N 80 V64 C4 O1 SING Y N 81 V64 O1 C6 SING Y N 82 V64 C4 C1 SING N N 83 V64 C1 C2 SING N N 84 V64 C2 C3 SING N N 85 V64 C3 C5 SING N N 86 V64 C1 H34 SING N N 87 V64 C1 H45 SING N N 88 V64 C2 H46 SING N N 89 V64 C2 H47 SING N N 90 V64 C3 H48 SING N N 91 V64 C3 H49 SING N N 92 # 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 V64 SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3" V64 InChI InChI 1.03 "InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1" V64 InChIKey InChI 1.03 GGHACTZVDKMERX-FKBYEOEOSA-N V64 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2" V64 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2" V64 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO" V64 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)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 V64 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate" V64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(10S,13S,16S)-13-(cyclohexylmethyl)-10-(hydroxymethyl)-7,12,15-tris(oxidanylidene)-22-oxa-6,11,14,20,21-pentazabicyclo[17.2.1]docosa-1(21),19-dien-16-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 V64 "Create component" 2015-08-31 RCSB V64 "Initial release" 2016-02-10 RCSB #