data_06T # _chem_comp.id 06T _chem_comp.name "(5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-25 _chem_comp.pdbx_modified_date 2011-07-08 _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 493.641 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 06T _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 3RKZ _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 06T C1 C1 C 0 1 N N N 7.167 9.341 23.328 -2.602 3.004 1.688 C1 06T 1 06T C2 C2 C 0 1 Y N N 6.001 10.212 23.711 -2.370 1.656 1.057 C2 06T 2 06T C3 C3 C 0 1 Y N N 4.675 9.843 23.785 -1.197 0.988 0.979 C3 06T 3 06T N1 N1 N 0 1 Y N N 3.947 10.965 24.174 -1.404 -0.212 0.343 N1 06T 4 06T C4 C4 C 0 1 Y N N 4.819 12.023 24.335 -2.696 -0.339 0.003 C4 06T 5 06T C5 C5 C 0 1 Y N N 6.096 11.574 24.057 -3.359 0.814 0.406 C5 06T 6 06T C6 C6 C 0 1 N N N 7.257 12.460 24.167 -4.788 1.012 0.158 C6 06T 7 06T O1 O1 O 0 1 N N N 8.402 12.016 24.097 -5.376 1.997 0.558 O1 06T 8 06T C7 C7 C 0 1 N N N 6.998 13.876 24.677 -5.506 -0.068 -0.625 C7 06T 9 06T C8 C8 C 0 1 N N N 5.695 14.027 25.491 -4.898 -1.436 -0.330 C8 06T 10 06T C9 C9 C 0 1 N N N 4.480 13.422 24.758 -3.409 -1.475 -0.684 C9 06T 11 06T C10 C10 C 0 1 N N N 5.884 13.324 26.853 -5.081 -1.769 1.151 C10 06T 12 06T C11 C11 C 0 1 N N N 5.430 15.510 25.762 -5.632 -2.491 -1.166 C11 06T 13 06T C12 C12 C 0 1 Y N N 2.548 11.073 24.393 -0.426 -1.177 0.091 C12 06T 14 06T C13 C13 C 0 1 Y N N 1.747 11.988 23.722 -0.573 -2.083 -0.959 C13 06T 15 06T C14 C14 C 0 1 Y N N 0.369 11.984 23.966 0.398 -3.005 -1.225 C14 06T 16 06T C15 C15 C 0 1 Y N N -0.207 11.079 24.880 1.589 -3.022 -0.485 C15 06T 17 06T C16 C16 C 0 1 Y N N 0.609 10.161 25.549 1.768 -2.082 0.533 C16 06T 18 06T C17 C17 C 0 1 Y N N 2.001 10.197 25.314 0.710 -1.253 0.878 C17 06T 19 06T N2 N2 N 0 1 N N N 0.129 9.245 26.459 2.990 -1.913 1.195 N2 06T 20 06T C18 C18 C 0 1 N N S 0.849 8.040 26.820 3.203 -0.584 1.819 C18 06T 21 06T C19 C19 C 0 1 N N R 1.246 7.203 25.571 3.222 0.471 0.708 C19 06T 22 06T C20 C20 C 0 1 N N N 2.433 6.260 25.863 2.859 1.845 1.270 C20 06T 23 06T N3 N3 N 0 1 N N N 3.464 6.355 24.810 1.977 2.562 0.320 N3 06T 24 06T C21 C21 C 0 1 N N N 4.250 7.601 24.753 0.563 2.747 0.736 C21 06T 25 06T C22 C22 C 0 1 N N N 4.051 8.496 23.522 0.113 1.506 1.507 C22 06T 26 06T C23 C23 C 0 1 N N N 3.700 5.348 23.920 2.423 3.042 -0.862 C23 06T 27 06T O2 O2 O 0 1 N N N 4.557 5.456 23.032 3.606 3.000 -1.127 O2 06T 28 06T C24 C24 C 0 1 N N S 2.905 4.057 23.990 1.450 3.628 -1.852 C24 06T 29 06T C25 C25 C 0 1 N N N 3.535 3.128 25.009 0.620 2.506 -2.478 C25 06T 30 06T N4 N4 N 0 1 N N N 3.043 3.421 22.637 2.190 4.335 -2.906 N4 06T 31 06T C26 C26 C 0 1 N N N 0.072 6.453 24.947 4.631 0.521 0.106 C26 06T 32 06T C27 C27 C 0 1 N N N 0.053 7.300 27.902 4.548 -0.580 2.548 C27 06T 33 06T C28 C28 C 0 1 N N N -1.686 11.113 25.159 2.624 -4.023 -0.793 C28 06T 34 06T O3 O3 O 0 1 N N N -2.186 10.657 26.200 3.660 -4.044 -0.155 O3 06T 35 06T N5 N5 N 0 1 N N N -2.451 11.720 24.235 2.424 -4.917 -1.782 N5 06T 36 06T H1 H1 H 0 1 N N N 7.321 9.392 22.240 -2.459 3.784 0.940 H1 06T 37 06T H2 H2 H 0 1 N N N 8.073 9.693 23.843 -3.620 3.053 2.074 H2 06T 38 06T H3 H3 H 0 1 N N N 6.959 8.301 23.621 -1.896 3.149 2.505 H3 06T 39 06T H4 H4 H 0 1 N N N 7.838 14.161 25.327 -6.561 -0.073 -0.346 H4 06T 40 06T H5 H5 H 0 1 N N N 6.932 14.543 23.805 -5.421 0.144 -1.692 H5 06T 41 06T H6 H6 H 0 1 N N N 4.241 14.029 23.873 -3.291 -1.382 -1.765 H6 06T 42 06T H7 H7 H 0 1 N N N 3.611 13.405 25.432 -2.985 -2.425 -0.353 H7 06T 43 06T H8 H8 H 0 1 N N N 4.964 13.422 27.447 -6.144 -1.786 1.392 H8 06T 44 06T H9 H9 H 0 1 N N N 6.103 12.259 26.688 -4.646 -2.747 1.360 H9 06T 45 06T H10 H10 H 0 1 N N N 6.721 13.791 27.393 -4.583 -1.013 1.758 H10 06T 46 06T H11 H11 H 0 1 N N N 4.501 15.617 26.342 -5.521 -2.257 -2.224 H11 06T 47 06T H12 H12 H 0 1 N N N 6.269 15.934 26.333 -5.206 -3.474 -0.964 H12 06T 48 06T H13 H13 H 0 1 N N N 5.329 16.045 24.806 -6.690 -2.492 -0.903 H13 06T 49 06T H14 H14 H 0 1 N N N 2.180 12.690 23.025 -1.455 -2.056 -1.580 H14 06T 50 06T H15 H15 H 0 1 N N N -0.264 12.687 23.445 0.247 -3.734 -2.008 H15 06T 51 06T H16 H16 H 0 1 N N N 2.649 9.530 25.862 0.743 -0.749 1.835 H16 06T 52 06T H17 H17 H 0 1 N N N 0.025 9.754 27.313 3.662 -2.609 1.257 H17 06T 53 06T H18 H18 H 0 1 N N N 1.825 8.283 27.265 2.404 -0.370 2.523 H18 06T 54 06T H19 H19 H 0 1 N N N 1.576 7.932 24.816 2.512 0.192 -0.068 H19 06T 55 06T H20 H20 H 0 1 N N N 2.063 5.225 25.907 2.361 1.736 2.233 H20 06T 56 06T H21 H21 H 0 1 N N N 2.882 6.541 26.827 3.776 2.429 1.413 H21 06T 57 06T H22 H22 H 0 1 N N N 5.312 7.313 24.774 0.489 3.624 1.376 H22 06T 58 06T H23 H23 H 0 1 N N N 3.971 8.198 25.634 -0.061 2.879 -0.146 H23 06T 59 06T H24 H24 H 0 1 N N N 2.976 8.620 23.326 0.003 1.757 2.565 H24 06T 60 06T H25 H25 H 0 1 N N N 4.530 8.032 22.647 0.894 0.759 1.401 H25 06T 61 06T H26 H26 H 0 1 N N N 1.858 4.246 24.269 0.788 4.328 -1.341 H26 06T 62 06T H27 H27 H 0 1 N N N 3.448 3.570 26.012 0.092 1.963 -1.693 H27 06T 63 06T H28 H28 H 0 1 N N N 3.017 2.158 24.990 -0.103 2.932 -3.174 H28 06T 64 06T H29 H29 H 0 1 N N N 4.597 2.982 24.764 1.278 1.821 -3.013 H29 06T 65 06T H30 H30 H 0 1 N N N 2.536 2.559 22.620 1.559 4.738 -3.583 H30 06T 66 06T H31 H31 H 0 1 N N N 2.676 4.037 21.940 2.795 5.040 -2.512 H31 06T 67 06T H33 H33 H 0 1 N N N -0.752 7.156 24.754 5.347 0.797 0.880 H33 06T 68 06T H34 H34 H 0 1 N N N 0.392 5.994 24.000 4.889 -0.460 -0.295 H34 06T 69 06T H35 H35 H 0 1 N N N -0.270 5.668 25.638 4.658 1.260 -0.695 H35 06T 70 06T H36 H36 H 0 1 N N N -0.169 7.989 28.730 5.348 -0.782 1.836 H36 06T 71 06T H37 H37 H 0 1 N N N -0.889 6.927 27.473 4.709 0.395 3.008 H37 06T 72 06T H38 H38 H 0 1 N N N 0.646 6.453 28.278 4.546 -1.349 3.320 H38 06T 73 06T H39 H39 H 0 1 N N N -3.436 11.809 24.382 1.598 -4.901 -2.290 H39 06T 74 06T H40 H40 H 0 1 N N N -2.035 12.083 23.401 3.105 -5.577 -1.985 H40 06T 75 # 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 06T N4 C24 SING N N 1 06T O2 C23 DOUB N N 2 06T C1 C2 SING N N 3 06T C22 C3 SING N N 4 06T C22 C21 SING N N 5 06T C2 C3 DOUB Y N 6 06T C2 C5 SING Y N 7 06T C13 C14 DOUB Y N 8 06T C13 C12 SING Y N 9 06T C3 N1 SING Y N 10 06T C23 C24 SING N N 11 06T C23 N3 SING N N 12 06T C14 C15 SING Y N 13 06T C24 C25 SING N N 14 06T C5 C6 SING N N 15 06T C5 C4 DOUB Y N 16 06T O1 C6 DOUB N N 17 06T C6 C7 SING N N 18 06T N1 C4 SING Y N 19 06T N1 C12 SING Y N 20 06T N5 C28 SING N N 21 06T C4 C9 SING N N 22 06T C12 C17 DOUB Y N 23 06T C7 C8 SING N N 24 06T C21 N3 SING N N 25 06T C9 C8 SING N N 26 06T N3 C20 SING N N 27 06T C15 C28 SING N N 28 06T C15 C16 DOUB Y N 29 06T C26 C19 SING N N 30 06T C28 O3 DOUB N N 31 06T C17 C16 SING Y N 32 06T C8 C11 SING N N 33 06T C8 C10 SING N N 34 06T C16 N2 SING N N 35 06T C19 C20 SING N N 36 06T C19 C18 SING N N 37 06T N2 C18 SING N N 38 06T C18 C27 SING N N 39 06T C1 H1 SING N N 40 06T C1 H2 SING N N 41 06T C1 H3 SING N N 42 06T C7 H4 SING N N 43 06T C7 H5 SING N N 44 06T C9 H6 SING N N 45 06T C9 H7 SING N N 46 06T C10 H8 SING N N 47 06T C10 H9 SING N N 48 06T C10 H10 SING N N 49 06T C11 H11 SING N N 50 06T C11 H12 SING N N 51 06T C11 H13 SING N N 52 06T C13 H14 SING N N 53 06T C14 H15 SING N N 54 06T C17 H16 SING N N 55 06T N2 H17 SING N N 56 06T C18 H18 SING N N 57 06T C19 H19 SING N N 58 06T C20 H20 SING N N 59 06T C20 H21 SING N N 60 06T C21 H22 SING N N 61 06T C21 H23 SING N N 62 06T C22 H24 SING N N 63 06T C22 H25 SING N N 64 06T C24 H26 SING N N 65 06T C25 H27 SING N N 66 06T C25 H28 SING N N 67 06T C25 H29 SING N N 68 06T N4 H30 SING N N 69 06T N4 H31 SING N N 70 06T C26 H33 SING N N 71 06T C26 H34 SING N N 72 06T C26 H35 SING N N 73 06T C27 H36 SING N N 74 06T C27 H37 SING N N 75 06T C27 H38 SING N N 76 06T N5 H39 SING N N 77 06T N5 H40 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 06T SMILES ACDLabs 12.01 "O=C2c1c(c3n(c1CC(C)(C)C2)c4ccc(c(NC(C(C)CN(C(=O)C(N)C)CC3)C)c4)C(=O)N)C" 06T SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N[C@@H](C)[C@H](C)C1)c4" 06T SMILES CACTVS 3.370 "C[CH](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N[CH](C)[CH](C)C1)c4" 06T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H]([C@@H](CN(CC2)C(=O)[C@H](C)N)C)C)C(=O)N" 06T SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(C(CN(CC2)C(=O)C(C)N)C)C)C(=O)N" 06T InChI InChI 1.03 "InChI=1S/C28H39N5O3/c1-15-14-32(27(36)17(3)29)10-9-22-16(2)25-23(12-28(5,6)13-24(25)34)33(22)19-7-8-20(26(30)35)21(11-19)31-18(15)4/h7-8,11,15,17-18,31H,9-10,12-14,29H2,1-6H3,(H2,30,35)/t15-,17+,18+/m1/s1" 06T InChIKey InChI 1.03 JSSUIPOIXFFFQU-NJAFHUGGSA-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 06T "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 06T "Create component" 2011-04-25 RCSB 06T "Modify aromatic_flag" 2011-06-04 RCSB 06T "Modify descriptor" 2011-06-04 RCSB #