data_C3T # _chem_comp.id C3T _chem_comp.name "(3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H42 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-10 _chem_comp.pdbx_modified_date 2018-08-03 _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 486.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C3T _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 6EY2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C3T CAC C1 C 0 1 N N N -13.163 3.878 -24.192 -9.202 1.089 0.762 CAC C3T 1 C3T CBI C2 C 0 1 N N N -13.064 5.118 -23.294 -8.475 0.183 -0.234 CBI C3T 2 C3T CAD C3 C 0 1 N N N -12.656 6.273 -24.234 -8.825 -1.278 0.056 CAD C3T 3 C3T CAE C4 C 0 1 N N N -11.953 4.879 -22.265 -8.908 0.539 -1.658 CAE C3T 4 C3T CBB C5 C 0 1 Y N N -14.312 5.342 -22.609 -6.987 0.380 -0.098 CBB C3T 5 C3T CAM C6 C 0 1 Y N N -14.916 6.602 -22.482 -6.363 0.119 1.108 CAM C3T 6 C3T CAK C7 C 0 1 Y N N -16.129 6.763 -21.813 -4.998 0.299 1.232 CAK C3T 7 C3T CAL C8 C 0 1 Y N N -14.981 4.272 -22.006 -6.246 0.814 -1.181 CAL C3T 8 C3T CAJ C9 C 0 1 Y N N -16.183 4.431 -21.333 -4.881 0.995 -1.056 CAJ C3T 9 C3T CBA C10 C 0 1 Y N N -16.772 5.681 -21.228 -4.257 0.739 0.152 CBA C3T 10 C3T CAP C11 C 0 1 N N N -17.977 5.812 -20.568 -2.769 0.936 0.288 CAP C3T 11 C3T NAV N1 N 0 1 N N N -17.688 5.515 -19.154 -2.078 -0.308 -0.058 NAV C3T 12 C3T CAY C12 C 0 1 N N N -18.574 4.916 -18.342 -0.733 -0.369 -0.007 CAY C3T 13 C3T OAG O1 O 0 1 N N N -19.714 4.594 -18.695 -0.094 0.608 0.324 OAG C3T 14 C3T CBG C13 C 0 1 N N S -18.106 4.640 -17.041 -0.024 -1.646 -0.362 CBG C3T 15 C3T NBH N2 N 0 1 N N N -18.992 5.207 -16.003 1.418 -1.545 -0.180 NBH C3T 16 C3T CAZ C14 C 0 1 N N N -19.354 6.454 -15.761 2.231 -0.738 -0.884 CAZ C3T 17 C3T OAH O2 O 0 1 N N N -18.871 7.329 -16.474 1.725 0.119 -1.588 OAH C3T 18 C3T CAT C15 C 0 1 N N N -18.128 3.160 -16.858 -0.470 -2.769 0.634 CAT C3T 19 C3T CAS C16 C 0 1 N N N -18.518 3.004 -15.403 0.561 -2.451 1.768 CAS C3T 20 C3T CBE C17 C 0 1 N N S -19.495 4.127 -15.148 1.846 -2.487 0.873 CBE C3T 21 C3T CAR C18 C 0 1 N N N -20.889 3.731 -15.491 3.001 -1.924 1.694 CAR C3T 22 C3T CAQ C19 C 0 1 N N N -21.734 5.001 -15.791 4.321 -2.330 1.041 CAQ C3T 23 C3T CBD C20 C 0 1 N N S -21.610 6.112 -14.709 4.227 -2.217 -0.481 CBD C3T 24 C3T CAO C21 C 0 1 N N N -22.777 7.097 -14.825 5.611 -2.457 -1.096 CAO C3T 25 C3T OAI O3 O 0 1 N N N -23.000 7.335 -16.222 6.020 -3.802 -0.840 OAI C3T 26 C3T CBF C22 C 0 1 N N S -20.178 6.801 -14.693 3.728 -0.832 -0.876 CBF C3T 27 C3T NAW N3 N 0 1 N N N -20.220 8.258 -14.522 4.296 0.195 -0.006 NAW C3T 28 C3T C C23 C 0 1 N N N -20.381 8.749 -13.288 4.516 1.437 -0.483 C C3T 29 C3T O O4 O 0 1 N N N -20.553 8.036 -12.295 4.241 1.701 -1.635 O C3T 30 C3T CA C24 C 0 1 N N S -20.345 10.261 -13.159 5.101 2.496 0.414 CA C3T 31 C3T CB C25 C 0 1 N N N -19.061 10.569 -12.422 4.176 2.719 1.612 CB C3T 32 C3T CAA C26 C 0 1 N N N -17.996 10.760 -13.509 2.808 3.194 1.119 CAA C3T 33 C3T N N4 N 0 1 N N N -21.579 10.699 -12.501 5.241 3.751 -0.336 N C3T 34 C3T CAB C27 C 0 1 N N N -21.589 10.404 -11.049 6.262 4.616 0.269 CAB C3T 35 C3T H1 H1 H 0 1 N N N -13.452 3.007 -23.585 -8.953 2.130 0.555 H1 C3T 36 C3T H2 H2 H 0 1 N N N -13.920 4.049 -24.972 -10.278 0.947 0.663 H2 C3T 37 C3T H3 H3 H 0 1 N N N -12.188 3.688 -24.664 -8.894 0.836 1.776 H3 C3T 38 C3T H4 H4 H 0 1 N N N -12.565 7.203 -23.654 -9.901 -1.420 -0.043 H4 C3T 39 C3T H5 H5 H 0 1 N N N -11.690 6.039 -24.705 -8.307 -1.923 -0.654 H5 C3T 40 C3T H6 H6 H 0 1 N N N -13.422 6.400 -25.013 -8.517 -1.531 1.070 H6 C3T 41 C3T H7 H7 H 0 1 N N N -12.244 4.056 -21.595 -8.659 1.579 -1.864 H7 C3T 42 C3T H8 H8 H 0 1 N N N -11.021 4.615 -22.786 -8.390 -0.107 -2.367 H8 C3T 43 C3T H9 H9 H 0 1 N N N -11.797 5.794 -21.675 -9.984 0.397 -1.756 H9 C3T 44 C3T H10 H10 H 0 1 N N N -14.431 7.466 -22.912 -6.942 -0.225 1.952 H10 C3T 45 C3T H11 H11 H 0 1 N N N -16.575 7.745 -21.749 -4.511 0.097 2.175 H11 C3T 46 C3T H12 H12 H 0 1 N N N -14.545 3.286 -22.067 -6.732 1.013 -2.124 H12 C3T 47 C3T H13 H13 H 0 1 N N N -16.664 3.573 -20.887 -4.301 1.334 -1.901 H13 C3T 48 C3T H14 H14 H 0 1 N N N -18.364 6.836 -20.674 -2.445 1.731 -0.385 H14 C3T 49 C3T H15 H15 H 0 1 N N N -18.713 5.099 -20.968 -2.532 1.211 1.316 H15 C3T 50 C3T H16 H16 H 0 1 N N N -16.795 5.770 -18.784 -2.589 -1.089 -0.323 H16 C3T 51 C3T H17 H17 H 0 1 N N N -17.081 5.016 -16.905 -0.275 -1.958 -1.373 H17 C3T 52 C3T H18 H18 H 0 1 N N N -18.871 2.691 -17.519 -1.479 -2.598 0.971 H18 C3T 53 C3T H19 H19 H 0 1 N N N -17.137 2.723 -17.051 -0.291 -3.743 0.212 H19 C3T 54 C3T H20 H20 H 0 1 N N N -18.995 2.028 -15.231 0.412 -1.473 2.192 H20 C3T 55 C3T H21 H21 H 0 1 N N N -17.637 3.101 -14.752 0.589 -3.249 2.498 H21 C3T 56 C3T H22 H22 H 0 1 N N N -19.442 4.426 -14.091 2.027 -3.476 0.498 H22 C3T 57 C3T H23 H23 H 0 1 N N N -21.334 3.187 -14.645 2.921 -0.843 1.760 H23 C3T 58 C3T H24 H24 H 0 1 N N N -20.877 3.081 -16.379 2.959 -2.342 2.705 H24 C3T 59 C3T H25 H25 H 0 1 N N N -21.403 5.417 -16.754 5.128 -1.702 1.416 H25 C3T 60 C3T H26 H26 H 0 1 N N N -22.791 4.705 -15.863 4.542 -3.369 1.308 H26 C3T 61 C3T H27 H27 H 0 1 N N N -21.717 5.610 -13.736 3.538 -2.977 -0.863 H27 C3T 62 C3T H28 H28 H 0 1 N N N -22.525 8.040 -14.318 5.565 -2.290 -2.172 H28 C3T 63 C3T H29 H29 H 0 1 N N N -23.680 6.666 -14.368 6.330 -1.768 -0.653 H29 C3T 64 C3T H30 H30 H 0 1 N N N -23.721 7.945 -16.329 6.889 -4.025 -1.202 H30 C3T 65 C3T H31 H31 H 0 1 N N N -19.695 6.409 -13.785 4.081 -0.628 -1.901 H31 C3T 66 C3T H32 H32 H 0 1 N N N -20.130 8.869 -15.309 4.516 -0.016 0.915 H32 C3T 67 C3T H33 H33 H 0 1 N N N -20.291 10.701 -14.166 6.081 2.173 0.767 H33 C3T 68 C3T H34 H34 H 0 1 N N N -18.788 9.734 -11.760 4.060 1.783 2.160 H34 C3T 69 C3T H35 H35 H 0 1 N N N -19.171 11.488 -11.827 4.607 3.474 2.270 H35 C3T 70 C3T H36 H36 H 0 1 N N N -17.028 10.989 -13.039 2.179 3.441 1.974 H36 C3T 71 C3T H37 H37 H 0 1 N N N -17.907 9.837 -14.101 2.934 4.078 0.493 H37 C3T 72 C3T H38 H38 H 0 1 N N N -18.289 11.591 -14.167 2.336 2.402 0.537 H38 C3T 73 C3T H39 H39 H 0 1 N N N -21.676 11.686 -12.627 5.449 3.571 -1.307 H39 C3T 74 C3T H41 H41 H 0 1 N N N -22.535 10.753 -10.610 6.410 5.497 -0.356 H41 C3T 75 C3T H42 H42 H 0 1 N N N -21.492 9.319 -10.895 5.935 4.926 1.262 H42 C3T 76 C3T H43 H43 H 0 1 N N N -20.747 10.920 -10.564 7.201 4.067 0.351 H43 C3T 77 # 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 C3T CAD CBI SING N N 1 C3T CAC CBI SING N N 2 C3T CBI CBB SING N N 3 C3T CBI CAE SING N N 4 C3T CBB CAM DOUB Y N 5 C3T CBB CAL SING Y N 6 C3T CAM CAK SING Y N 7 C3T CAL CAJ DOUB Y N 8 C3T CAK CBA DOUB Y N 9 C3T CAJ CBA SING Y N 10 C3T CBA CAP SING N N 11 C3T CAP NAV SING N N 12 C3T NAV CAY SING N N 13 C3T OAG CAY DOUB N N 14 C3T CAY CBG SING N N 15 C3T CBG CAT SING N N 16 C3T CBG NBH SING N N 17 C3T CAT CAS SING N N 18 C3T OAH CAZ DOUB N N 19 C3T OAI CAO SING N N 20 C3T NBH CAZ SING N N 21 C3T NBH CBE SING N N 22 C3T CAQ CAR SING N N 23 C3T CAQ CBD SING N N 24 C3T CAZ CBF SING N N 25 C3T CAR CBE SING N N 26 C3T CAS CBE SING N N 27 C3T CAO CBD SING N N 28 C3T CBD CBF SING N N 29 C3T CBF NAW SING N N 30 C3T NAW C SING N N 31 C3T CAA CB SING N N 32 C3T C CA SING N N 33 C3T C O DOUB N N 34 C3T CA N SING N N 35 C3T CA CB SING N N 36 C3T N CAB SING N N 37 C3T CAC H1 SING N N 38 C3T CAC H2 SING N N 39 C3T CAC H3 SING N N 40 C3T CAD H4 SING N N 41 C3T CAD H5 SING N N 42 C3T CAD H6 SING N N 43 C3T CAE H7 SING N N 44 C3T CAE H8 SING N N 45 C3T CAE H9 SING N N 46 C3T CAM H10 SING N N 47 C3T CAK H11 SING N N 48 C3T CAL H12 SING N N 49 C3T CAJ H13 SING N N 50 C3T CAP H14 SING N N 51 C3T CAP H15 SING N N 52 C3T NAV H16 SING N N 53 C3T CBG H17 SING N N 54 C3T CAT H18 SING N N 55 C3T CAT H19 SING N N 56 C3T CAS H20 SING N N 57 C3T CAS H21 SING N N 58 C3T CBE H22 SING N N 59 C3T CAR H23 SING N N 60 C3T CAR H24 SING N N 61 C3T CAQ H25 SING N N 62 C3T CAQ H26 SING N N 63 C3T CBD H27 SING N N 64 C3T CAO H28 SING N N 65 C3T CAO H29 SING N N 66 C3T OAI H30 SING N N 67 C3T CBF H31 SING N N 68 C3T NAW H32 SING N N 69 C3T CA H33 SING N N 70 C3T CB H34 SING N N 71 C3T CB H35 SING N N 72 C3T CAA H36 SING N N 73 C3T CAA H37 SING N N 74 C3T CAA H38 SING N N 75 C3T N H39 SING N N 76 C3T CAB H41 SING N N 77 C3T CAB H42 SING N N 78 C3T CAB H43 SING N N 79 # 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 C3T InChI InChI 1.03 "InChI=1S/C27H42N4O4/c1-6-21(28-5)24(33)30-23-18(16-32)9-12-20-13-14-22(31(20)26(23)35)25(34)29-15-17-7-10-19(11-8-17)27(2,3)4/h7-8,10-11,18,20-23,28,32H,6,9,12-16H2,1-5H3,(H,29,34)(H,30,33)/t18-,20+,21+,22+,23+/m1/s1" C3T InChIKey InChI 1.03 NJWOUDIHXORURQ-PMAMDCHESA-N C3T SMILES_CANONICAL CACTVS 3.385 "CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C" C3T SMILES CACTVS 3.385 "CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C" C3T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C)CO)NC" C3T SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C)CO)NC" # 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 C3T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-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 C3T "Create component" 2017-11-10 EBI C3T "Initial release" 2018-08-08 RCSB #