data_V66 # _chem_comp.id V66 _chem_comp.name "tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H50 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 606.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V66 _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 5DG6 _chem_comp.pdbx_subcomponent_list "BOC 5A6 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 V66 O43 O7 O 0 1 N N N -2.926 3.941 10.889 -4.326 -1.450 1.468 O1 BOC 1 V66 C37 C26 C 0 1 N N N -2.816 3.087 10.007 -4.089 -1.477 0.276 C BOC 2 V66 O38 O6 O 0 1 N N N -2.671 1.682 10.340 -5.057 -1.820 -0.595 O2 BOC 3 V66 C39 C27 C 0 1 N N N -2.065 1.261 11.556 -6.358 -2.146 -0.040 CT BOC 4 V66 C40 C28 C 0 1 N N N -0.935 2.204 11.963 -6.903 -0.938 0.725 C1 BOC 5 V66 C41 C29 C 0 1 N N N -1.485 -0.135 11.341 -7.320 -2.508 -1.173 C2 BOC 6 V66 C42 C30 C 0 1 N N N -3.176 1.255 12.601 -6.223 -3.335 0.914 C3 BOC 7 V66 O01 O1 O 0 1 N N N -4.305 3.700 6.386 -0.401 0.172 -0.871 O 5A6 8 V66 C02 C1 C 0 1 N N N -4.210 4.611 7.199 -0.973 0.325 0.187 C 5A6 9 V66 N18 N3 N 0 1 N N N -1.312 3.264 1.561 5.933 -0.640 0.208 N18 5A6 10 V66 C19 C15 C 0 1 N N N -0.340 4.143 2.162 6.437 -1.791 -0.567 C19 5A6 11 V66 C20 C16 C 0 1 N N N 1.066 3.590 1.926 5.997 -3.083 0.125 C20 5A6 12 V66 C21 C17 C 0 1 N N N 1.834 3.398 3.224 4.922 -3.773 -0.717 C21 5A6 13 V66 C22 C18 C 0 1 N N N 2.623 4.662 3.509 3.749 -4.116 0.178 C22 5A6 14 V66 C23 C19 C 0 1 N N N 3.189 4.593 4.905 3.004 -5.308 -0.427 C23 5A6 15 V66 C28 C21 C 0 1 N N S -3.057 4.652 8.158 -1.807 -0.784 0.774 CA 5A6 16 V66 C29 C22 C 0 1 N N N -1.829 5.184 7.438 -0.920 -1.998 1.055 C29 5A6 17 V66 C30 C23 C 0 1 N N N -0.563 5.041 8.262 -1.512 -3.231 0.369 C30 5A6 18 V66 C31 C24 C 0 1 Y N N 0.554 5.380 7.318 -0.411 -4.217 0.074 C31 5A6 19 V66 N32 N4 N 0 1 Y N N 0.977 6.625 7.028 -0.557 -5.486 -0.181 N32 5A6 20 V66 N33 N5 N 0 1 Y N N 2.014 6.505 6.100 0.597 -6.016 -0.384 N33 5A6 21 V66 C34 C25 C 0 1 Y N N 2.186 5.190 5.851 1.520 -5.104 -0.265 C34 5A6 22 V66 O35 O5 O 0 1 Y N N 1.289 4.483 6.592 0.905 -3.946 0.027 O35 5A6 23 V66 N36 N6 N 0 1 N N N -2.838 3.331 8.700 -2.860 -1.157 -0.174 N 5A6 24 V66 N13 N2 N 0 1 N N N -6.174 5.480 3.938 2.169 3.354 -0.107 N GAU 25 V66 C14 C11 C 0 1 N N S -5.713 5.680 2.586 3.554 3.356 0.418 CA GAU 26 V66 C15 C12 C 0 1 N N N -4.872 4.484 2.089 4.424 2.489 -0.495 CB GAU 27 V66 C16 C13 C 0 1 N N N -3.324 4.596 2.192 5.500 1.792 0.339 CG GAU 28 V66 C17 C14 C 0 1 N N N -2.635 3.403 1.554 6.000 0.577 -0.400 CD GAU 29 V66 O24 O2 O 0 1 N N N -3.255 2.513 1.008 6.457 0.682 -1.518 OE1 GAU 30 V66 C25 C20 C 0 1 N N N -6.908 6.009 1.634 4.094 4.787 0.439 C GAU 31 V66 O26 O3 O 0 1 N N N -7.373 7.051 2.536 3.339 5.567 1.368 OXT GAU 32 V66 N03 N1 N 0 1 N N N -5.076 5.606 7.274 -0.868 1.501 0.867 N ALC 33 V66 C04 C2 C 0 1 N N S -6.191 5.696 6.363 -0.168 2.601 0.173 CA ALC 34 V66 C12 C10 C 0 1 N N N -5.630 6.068 5.008 1.271 2.625 0.621 C ALC 35 V66 O27 O4 O 0 1 N N N -4.701 6.863 4.950 1.624 2.012 1.606 O ALC 36 V66 C05 C3 C 0 1 N N N -7.252 6.708 6.811 -0.836 3.933 0.520 CB ALC 37 V66 C06 C4 C 0 1 N N N -8.140 6.296 7.988 -2.261 3.948 -0.034 CG ALC 38 V66 C07 C5 C 0 1 N N N -9.215 7.367 8.117 -2.971 5.226 0.419 CD2 ALC 39 V66 C08 C6 C 0 1 N N N -10.322 6.983 9.086 -4.397 5.242 -0.135 CE2 ALC 40 V66 C09 C7 C 0 1 N N N -10.924 5.641 8.738 -4.350 5.199 -1.664 CZ ALC 41 V66 C10 C8 C 0 1 N N N -9.809 4.621 8.825 -3.641 3.921 -2.117 CE1 ALC 42 V66 C11 C9 C 0 1 N N N -8.765 4.928 7.766 -2.215 3.905 -1.563 CD1 ALC 43 V66 H42 H42 H 0 1 N N N -0.486 1.854 12.904 -7.000 -0.091 0.046 H11 BOC 44 V66 H43 H43 H 0 1 N N N -0.168 2.219 11.175 -7.880 -1.183 1.142 H12 BOC 45 V66 H44 H44 H 0 1 N N N -1.337 3.218 12.103 -6.218 -0.680 1.533 H13 BOC 46 V66 H45 H45 H 0 1 N N N -1.010 -0.482 12.270 -6.932 -3.368 -1.718 H21 BOC 47 V66 H46 H46 H 0 1 N N N -2.292 -0.828 11.061 -8.297 -2.753 -0.757 H22 BOC 48 V66 H47 H47 H 0 1 N N N -0.735 -0.101 10.537 -7.416 -1.661 -1.852 H23 BOC 49 V66 H48 H48 H 0 1 N N N -2.766 0.935 13.571 -5.538 -3.077 1.721 H31 BOC 50 V66 H49 H49 H 0 1 N N N -3.595 2.268 12.696 -7.200 -3.579 1.330 H32 BOC 51 V66 H50 H50 H 0 1 N N N -3.968 0.558 12.290 -5.835 -4.195 0.369 H33 BOC 52 V66 H22 H22 H 0 1 N N N -0.950 2.456 1.096 5.572 -0.745 1.102 H3 5A6 53 V66 H23 H23 H 0 1 N N N -0.421 5.142 1.710 6.026 -1.760 -1.577 H5 5A6 54 V66 H24 H24 H 0 1 N N N -0.529 4.213 3.243 7.525 -1.752 -0.614 H6 5A6 55 V66 H25 H25 H 0 1 N N N 0.984 2.619 1.416 6.855 -3.747 0.234 H7 5A6 56 V66 H26 H26 H 0 1 N N N 1.620 4.293 1.287 5.592 -2.848 1.109 H8 5A6 57 V66 H28 H28 H 0 1 N N N 2.522 2.546 3.125 4.593 -3.099 -1.509 H9 5A6 58 V66 H27 H27 H 0 1 N N N 1.130 3.207 4.047 5.334 -4.680 -1.160 H10 5A6 59 V66 H29 H29 H 0 1 N N N 3.445 4.753 2.784 4.114 -4.375 1.172 H11 5A6 60 V66 H30 H30 H 0 1 N N N 1.960 5.536 3.424 3.082 -3.257 0.249 H12 5A6 61 V66 H31 H31 H 0 1 N N N 3.379 3.544 5.178 3.247 -5.389 -1.486 H13 5A6 62 V66 H32 H32 H 0 1 N N N 4.130 5.161 4.953 3.303 -6.222 0.086 H14 5A6 63 V66 H36 H36 H 0 1 N N N -3.306 5.344 8.976 -2.260 -0.443 1.705 H15 5A6 64 V66 H37 H37 H 0 1 N N N -1.703 4.627 6.498 0.082 -1.813 0.667 H16 5A6 65 V66 H38 H38 H 0 1 N N N -1.986 6.250 7.214 -0.868 -2.170 2.130 H17 5A6 66 V66 H39 H39 H 0 1 N N N -0.457 4.011 8.633 -2.248 -3.695 1.026 H18 5A6 67 V66 H40 H40 H 0 1 N N N -0.575 5.738 9.113 -1.993 -2.934 -0.563 H19 5A6 68 V66 H41 H41 H 0 1 N N N -2.697 2.570 8.067 -2.672 -1.175 -1.125 H21 5A6 69 V66 H16 H16 H 0 1 N N N -6.948 4.864 4.084 1.917 3.837 -0.911 H GAU 70 V66 H17 H17 H 0 1 N N N -5.052 6.559 2.577 3.562 2.946 1.428 HA GAU 71 V66 H18 H18 H 0 1 N N N -5.120 4.326 1.029 3.802 1.739 -0.985 HB2 GAU 72 V66 H19 H19 H 0 1 N N N -5.177 3.603 2.672 4.898 3.117 -1.249 HB3 GAU 73 V66 H20 H20 H 0 1 N N N -3.039 4.647 3.253 6.329 2.479 0.511 HG2 GAU 74 V66 H21 H21 H 0 1 N N N -2.997 5.513 1.680 5.077 1.486 1.296 HG3 GAU 75 V66 H33 H33 H 0 1 N N N -7.619 5.179 1.509 5.141 4.776 0.741 HO1 GAU 76 V66 H34 H34 H 0 1 N N N -6.600 6.381 0.645 4.008 5.223 -0.556 HO2 GAU 77 V66 H35 H35 H 0 1 N N N -8.154 7.455 2.177 3.626 6.488 1.434 HXT GAU 78 V66 H1 H1 H 0 1 N N N -4.956 6.309 7.975 -1.233 1.610 1.759 H ALC 79 V66 H2 H2 H 0 1 N N N -6.672 4.710 6.280 -0.213 2.440 -0.904 HA ALC 80 V66 H3 H3 H 0 1 N N N -6.731 7.634 7.095 -0.865 4.053 1.603 HB2 ALC 81 V66 H4 H4 H 0 1 N N N -7.909 6.906 5.951 -0.266 4.751 0.079 HB3 ALC 82 V66 H5 H5 H 0 1 N N N -7.536 6.275 8.907 -2.805 3.080 0.338 HG ALC 83 V66 H7 H7 H 0 1 N N N -9.660 7.538 7.126 -3.004 5.257 1.508 HD23 ALC 84 V66 H6 H6 H 0 1 N N N -8.744 8.295 8.473 -2.427 6.095 0.047 HD22 ALC 85 V66 H9 H9 H 0 1 N N N -11.111 7.749 9.049 -4.940 4.373 0.236 HE23 ALC 86 V66 H8 H8 H 0 1 N N N -9.906 6.935 10.103 -4.902 6.152 0.187 HE22 ALC 87 V66 H11 H11 H 0 1 N N N -11.723 5.389 9.451 -5.366 5.210 -2.059 HZ3 ALC 88 V66 H10 H10 H 0 1 N N N -11.336 5.665 7.718 -3.806 6.067 -2.036 HZ2 ALC 89 V66 H13 H13 H 0 1 N N N -9.346 4.667 9.822 -4.185 3.052 -1.745 HE13 ALC 90 V66 H12 H12 H 0 1 N N N -10.218 3.614 8.657 -3.608 3.890 -3.206 HE12 ALC 91 V66 H14 H14 H 0 1 N N N -9.243 4.909 6.775 -1.671 4.774 -1.934 HD12 ALC 92 V66 H15 H15 H 0 1 N N N -7.976 4.162 7.808 -1.710 2.995 -1.885 HD13 ALC 93 # 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 V66 O24 C17 DOUB N N 1 V66 C17 N18 SING N N 2 V66 C17 C16 SING N N 3 V66 N18 C19 SING N N 4 V66 C25 O26 SING N N 5 V66 C25 C14 SING N N 6 V66 C20 C19 SING N N 7 V66 C20 C21 SING N N 8 V66 C15 C16 SING N N 9 V66 C15 C14 SING N N 10 V66 C14 N13 SING N N 11 V66 C21 C22 SING N N 12 V66 C22 C23 SING N N 13 V66 N13 C12 SING N N 14 V66 C23 C34 SING N N 15 V66 O27 C12 DOUB N N 16 V66 C12 C04 SING N N 17 V66 C34 N33 DOUB Y N 18 V66 C34 O35 SING Y N 19 V66 N33 N32 SING Y N 20 V66 C04 C05 SING N N 21 V66 C04 N03 SING N N 22 V66 O01 C02 DOUB N N 23 V66 O35 C31 SING Y N 24 V66 C05 C06 SING N N 25 V66 N32 C31 DOUB Y N 26 V66 C02 N03 SING N N 27 V66 C02 C28 SING N N 28 V66 C31 C30 SING N N 29 V66 C29 C28 SING N N 30 V66 C29 C30 SING N N 31 V66 C11 C06 SING N N 32 V66 C11 C10 SING N N 33 V66 C06 C07 SING N N 34 V66 C07 C08 SING N N 35 V66 C28 N36 SING N N 36 V66 N36 C37 SING N N 37 V66 C09 C10 SING N N 38 V66 C09 C08 SING N N 39 V66 C37 O38 SING N N 40 V66 C37 O43 DOUB N N 41 V66 O38 C39 SING N N 42 V66 C41 C39 SING N N 43 V66 C39 C40 SING N N 44 V66 C39 C42 SING N N 45 V66 N03 H1 SING N N 46 V66 C04 H2 SING N N 47 V66 C05 H3 SING N N 48 V66 C05 H4 SING N N 49 V66 C06 H5 SING N N 50 V66 C07 H6 SING N N 51 V66 C07 H7 SING N N 52 V66 C08 H8 SING N N 53 V66 C08 H9 SING N N 54 V66 C09 H10 SING N N 55 V66 C09 H11 SING N N 56 V66 C10 H12 SING N N 57 V66 C10 H13 SING N N 58 V66 C11 H14 SING N N 59 V66 C11 H15 SING N N 60 V66 N13 H16 SING N N 61 V66 C14 H17 SING N N 62 V66 C15 H18 SING N N 63 V66 C15 H19 SING N N 64 V66 C16 H20 SING N N 65 V66 C16 H21 SING N N 66 V66 N18 H22 SING N N 67 V66 C19 H23 SING N N 68 V66 C19 H24 SING N N 69 V66 C20 H25 SING N N 70 V66 C20 H26 SING N N 71 V66 C21 H27 SING N N 72 V66 C21 H28 SING N N 73 V66 C22 H29 SING N N 74 V66 C22 H30 SING N N 75 V66 C23 H31 SING N N 76 V66 C23 H32 SING N N 77 V66 C25 H33 SING N N 78 V66 C25 H34 SING N N 79 V66 O26 H35 SING N N 80 V66 C28 H36 SING N N 81 V66 C29 H37 SING N N 82 V66 C29 H38 SING N N 83 V66 C30 H39 SING N N 84 V66 C30 H40 SING N N 85 V66 N36 H41 SING N N 86 V66 C40 H42 SING N N 87 V66 C40 H43 SING N N 88 V66 C40 H44 SING N N 89 V66 C41 H45 SING N N 90 V66 C41 H46 SING N N 91 V66 C41 H47 SING N N 92 V66 C42 H48 SING N N 93 V66 C42 H49 SING N N 94 V66 C42 H50 SING N N 95 # 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 V66 SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O" V66 InChI InChI 1.03 "InChI=1S/C30H50N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h20-23,37H,4-19H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1" V66 InChIKey InChI 1.03 MQJMFPBPVUONNJ-VABKMULXSA-N V66 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2" V66 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2" V66 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO" V66 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCCNC(=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 V66 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate" V66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-(hydroxymethyl)-8,13,16-tris(oxidanylidene)-23-oxa-7,12,15,21,22-pentazabicyclo[18.2.1]tricosa-1(22),20-dien-17-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 V66 "Create component" 2015-08-31 RCSB V66 "Initial release" 2016-02-10 RCSB #