data_IN6 # _chem_comp.id IN6 _chem_comp.name "N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H39 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 609.736 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IN6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AYV _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 IN6 C1 C1 C 0 1 Y N N -28.495 -9.523 55.701 -4.067 2.577 -9.649 C1 IN6 1 IN6 C2 C2 C 0 1 Y N N -28.629 -9.334 57.084 -3.762 1.245 -9.861 C2 IN6 2 IN6 C3 C3 C 0 1 Y N N -27.556 -9.627 57.939 -3.372 0.448 -8.801 C3 IN6 3 IN6 C4 C4 C 0 1 Y N N -26.351 -10.105 57.430 -3.285 0.983 -7.529 C4 IN6 4 IN6 C5 C5 C 0 1 Y N N -26.228 -10.288 56.052 -3.595 2.313 -7.316 C5 IN6 5 IN6 C6 C6 C 0 1 Y N N -27.290 -10.001 55.185 -3.981 3.111 -8.377 C6 IN6 6 IN6 C7 C7 C 0 1 N N N -25.200 -10.405 58.348 -2.860 0.114 -6.374 C7 IN6 7 IN6 O8 O8 O 0 1 N N N -24.727 -11.765 58.361 -1.416 0.170 -6.233 O8 IN6 8 IN6 C9 C9 C 0 1 N N N -24.031 -12.420 57.297 -0.807 -0.532 -5.259 C9 IN6 9 IN6 O10 O10 O 0 1 N N N -24.330 -12.231 56.098 -1.466 -1.213 -4.499 O10 IN6 10 IN6 C11 C11 C 0 1 N N S -22.266 -14.013 56.705 1.200 -1.284 -4.101 C11 IN6 11 IN6 C12 C12 C 0 1 N N N -20.775 -13.625 56.802 1.946 -2.442 -4.766 C12 IN6 12 IN6 C14 C14 C 0 1 N N N -20.177 -12.602 55.816 0.947 -3.339 -5.500 C14 IN6 13 IN6 C15 C15 C 0 1 N N N -19.006 -11.829 56.472 1.704 -4.414 -6.282 C15 IN6 14 IN6 C16 C16 C 0 1 N N N -21.222 -11.635 55.226 0.019 -4.007 -4.483 C16 IN6 15 IN6 C17 C17 C 0 1 Y N N -22.498 -15.590 56.800 2.179 -0.423 -3.346 C17 IN6 16 IN6 S18 S18 S 0 1 Y N N -23.784 -16.315 55.923 3.551 0.444 -3.956 S18 IN6 17 IN6 N19 N19 N 0 1 Y N N -21.796 -16.549 57.498 2.208 -0.148 -2.068 N19 IN6 18 IN6 C20 C20 C 0 1 Y N N -22.208 -17.872 57.393 3.161 0.646 -1.579 C20 IN6 19 IN6 N24 N24 N 0 1 N N N -23.054 -13.250 57.681 0.533 -0.480 -5.128 N24 IN6 20 IN6 C42 C42 C 0 1 Y N N -23.274 -17.877 56.551 4.090 1.138 -2.460 C42 IN6 21 IN6 C21 C21 C 0 1 N N N -21.576 -19.104 58.242 3.217 0.978 -0.145 C21 IN6 22 IN6 O22 O22 O 0 1 N N N -21.372 -18.386 59.169 4.099 1.702 0.276 O22 IN6 23 IN6 "C1'" "C1'" C 0 1 Y N N -13.785 -23.508 54.959 -5.057 -1.792 9.354 "C1'" IN6 24 IN6 "C2'" "C2'" C 0 1 Y N N -14.232 -22.838 56.077 -3.822 -1.598 9.945 "C2'" IN6 25 IN6 "C3'" "C3'" C 0 1 Y N N -14.833 -23.544 57.118 -2.900 -0.753 9.357 "C3'" IN6 26 IN6 "C4'" "C4'" C 0 1 Y N N -14.998 -24.929 57.042 -3.212 -0.103 8.178 "C4'" IN6 27 IN6 "C5'" "C5'" C 0 1 Y N N -14.535 -25.604 55.908 -4.449 -0.292 7.590 "C5'" IN6 28 IN6 "C6'" "C6'" C 0 1 Y N N -13.935 -24.901 54.866 -5.369 -1.140 8.176 "C6'" IN6 29 IN6 "C7'" "C7'" C 0 1 N N N -15.723 -25.671 58.137 -2.206 0.818 7.536 "C7'" IN6 30 IN6 "O8'" "O8'" O 0 1 N N N -17.102 -25.930 57.709 -1.376 0.062 6.616 "O8'" IN6 31 IN6 "C9'" "C9'" C 0 1 N N N -17.910 -25.028 56.962 -0.401 0.682 5.924 "C9'" IN6 32 IN6 "OA'" "'O10" O 0 1 N N N -17.690 -24.810 55.772 -0.216 1.874 6.070 "OA'" IN6 33 IN6 "CB'" "'C11" C 0 1 N N S -19.822 -23.492 57.000 1.476 0.639 4.372 "CB'" IN6 34 IN6 "CC'" "'C12" C 0 1 N N N -21.217 -24.118 56.838 2.805 0.156 4.956 "CC'" IN6 35 IN6 "CE'" "'C14" C 0 1 N N N -21.919 -24.887 57.968 2.912 0.601 6.416 "CE'" IN6 36 IN6 "CF'" "'C15" C 0 1 N N N -21.435 -26.307 58.121 4.167 -0.008 7.044 "CF'" IN6 37 IN6 "CG'" "'C16" C 0 1 N N N -21.865 -24.153 59.287 3.000 2.127 6.479 "CG'" IN6 38 IN6 "CH'" "'C17" C 0 1 N N N -19.867 -22.149 57.760 1.419 0.299 2.905 "CH'" IN6 39 IN6 "OI'" "'O18" O 0 1 N N N -19.604 -22.125 58.962 0.540 -0.422 2.483 "OI'" IN6 40 IN6 "NJ'" "'N19" N 0 1 N N N -20.182 -20.996 57.082 2.344 0.797 2.061 "NJ'" IN6 41 IN6 "NK'" "'N20" N 0 1 N N N -20.198 -19.648 57.780 2.291 0.481 0.697 "NK'" IN6 42 IN6 "NO'" "'N24" N 0 1 N N N -18.904 -24.443 57.633 0.369 -0.019 5.069 "NO'" IN6 43 IN6 H1 H1 H 0 1 N N N -29.334 -9.296 55.021 -4.371 3.200 -10.477 H1 IN6 44 IN6 H2 H2 H 0 1 N N N -29.578 -8.955 57.499 -3.829 0.828 -10.855 H2 IN6 45 IN6 H3 H3 H 0 1 N N N -27.661 -9.479 59.027 -3.134 -0.591 -8.967 H3 IN6 46 IN6 H5 H5 H 0 1 N N N -25.276 -10.665 55.641 -3.528 2.731 -6.323 H5 IN6 47 IN6 H6 H6 H 0 1 N N N -27.177 -10.151 54.098 -4.219 4.152 -8.211 H6 IN6 48 IN6 H71 1H7 H 0 1 N N N -24.352 -9.715 58.125 -3.167 -0.914 -6.561 H71 IN6 49 IN6 H72 2H7 H 0 1 N N N -25.454 -10.086 59.385 -3.329 0.472 -5.458 H72 IN6 50 IN6 H11 H11 H 0 1 N N N -22.632 -13.733 55.689 0.456 -1.680 -3.410 H11 IN6 51 IN6 H121 1H12 H 0 0 N N N -20.569 -13.275 57.840 2.670 -2.047 -5.478 H121 IN6 52 IN6 H122 2H12 H 0 0 N N N -20.164 -14.557 56.755 2.466 -3.025 -4.005 H122 IN6 53 IN6 H14 H14 H 0 1 N N N -19.784 -13.189 54.953 0.356 -2.736 -6.189 H14 IN6 54 IN6 H151 1H15 H 0 0 N N N -18.573 -11.089 55.758 2.365 -3.938 -7.006 H151 IN6 55 IN6 H152 2H15 H 0 0 N N N -19.313 -11.348 57.430 2.295 -5.017 -5.592 H152 IN6 56 IN6 H153 3H15 H 0 0 N N N -18.228 -12.519 56.873 0.992 -5.053 -6.805 H153 IN6 57 IN6 H161 1H16 H 0 0 N N N -20.789 -10.895 54.512 0.615 -4.538 -3.741 H161 IN6 58 IN6 H162 2H16 H 0 0 N N N -22.058 -12.199 54.751 -0.584 -3.247 -3.988 H162 IN6 59 IN6 H163 3H16 H 0 0 N N N -21.784 -11.118 56.038 -0.634 -4.712 -4.996 H163 IN6 60 IN6 HN4 HN4 H 0 1 N N N -22.913 -13.299 58.690 1.055 0.089 -5.713 HN4 IN6 61 IN6 H42 H42 H 0 1 N N N -23.639 -18.908 56.410 4.934 1.786 -2.272 H42 IN6 62 IN6 "H1'" "H1'" H 0 1 N N N -13.311 -22.933 54.145 -5.778 -2.453 9.814 "H1'" IN6 63 IN6 "H2'" "H2'" H 0 1 N N N -14.109 -21.743 56.138 -3.578 -2.107 10.866 "H2'" IN6 64 IN6 "H3'" "H3'" H 0 1 N N N -15.182 -23.000 58.012 -1.935 -0.602 9.818 "H3'" IN6 65 IN6 "H5'" "H5'" H 0 1 N N N -14.643 -26.699 55.834 -4.693 0.216 6.669 "H5'" IN6 66 IN6 "H6'" "H6'" H 0 1 N N N -13.581 -25.443 53.973 -6.334 -1.292 7.714 "H6'" IN6 67 IN6 "H7'1" "1H7'" H 0 0 N N N -15.191 -26.602 58.441 -1.579 1.265 8.308 "H7'1" IN6 68 IN6 "H7'2" "2H7'" H 0 0 N N N -15.675 -25.136 59.114 -2.729 1.604 6.992 "H7'2" IN6 69 IN6 "H11'" "'H11" H 0 0 N N N -19.435 -23.260 55.980 1.394 1.718 4.498 "H11'" IN6 70 IN6 H12A AH12 H 0 0 N N N -21.909 -23.311 56.501 3.629 0.584 4.385 H12A IN6 71 IN6 H12B BH12 H 0 0 N N N -21.182 -24.788 55.947 2.852 -0.930 4.902 H12B IN6 72 IN6 "H14'" "'H14" H 0 0 N N N -22.987 -24.945 57.653 2.032 0.264 6.963 "H14'" IN6 73 IN6 H15A AH15 H 0 0 N N N -21.944 -26.865 58.941 4.243 0.307 8.084 H15A IN6 74 IN6 H15B BH15 H 0 0 N N N -21.520 -26.859 57.156 4.104 -1.096 6.999 H15B IN6 75 IN6 H15C CH15 H 0 0 N N N -20.328 -26.334 58.253 5.048 0.327 6.496 H15C IN6 76 IN6 H16A AH16 H 0 0 N N N -22.374 -24.711 60.107 3.822 2.470 5.850 H16A IN6 77 IN6 H16B BH16 H 0 0 N N N -20.814 -23.902 59.564 2.065 2.560 6.125 H16B IN6 78 IN6 H16C CH16 H 0 0 N N N -22.275 -23.120 59.189 3.177 2.438 7.509 H16C IN6 79 IN6 HN9 HN9 H 0 1 N N N -20.396 -21.135 56.094 3.048 1.374 2.398 HN9 IN6 80 IN6 HN0 HN0 H 0 1 N N N -19.329 -19.135 57.930 1.588 -0.095 0.360 HN0 IN6 81 IN6 HN2 HN2 H 0 1 N N N -18.961 -24.718 58.613 0.190 -0.960 4.916 HN2 IN6 82 # 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 IN6 C1 C2 DOUB Y N 1 IN6 C1 C6 SING Y N 2 IN6 C1 H1 SING N N 3 IN6 C2 C3 SING Y N 4 IN6 C2 H2 SING N N 5 IN6 C3 C4 DOUB Y N 6 IN6 C3 H3 SING N N 7 IN6 C4 C5 SING Y N 8 IN6 C4 C7 SING N N 9 IN6 C5 C6 DOUB Y N 10 IN6 C5 H5 SING N N 11 IN6 C6 H6 SING N N 12 IN6 C7 O8 SING N N 13 IN6 C7 H71 SING N N 14 IN6 C7 H72 SING N N 15 IN6 O8 C9 SING N N 16 IN6 C9 O10 DOUB N N 17 IN6 C9 N24 SING N N 18 IN6 C11 C12 SING N N 19 IN6 C11 C17 SING N N 20 IN6 C11 N24 SING N N 21 IN6 C11 H11 SING N N 22 IN6 C12 C14 SING N N 23 IN6 C12 H121 SING N N 24 IN6 C12 H122 SING N N 25 IN6 C14 C15 SING N N 26 IN6 C14 C16 SING N N 27 IN6 C14 H14 SING N N 28 IN6 C15 H151 SING N N 29 IN6 C15 H152 SING N N 30 IN6 C15 H153 SING N N 31 IN6 C16 H161 SING N N 32 IN6 C16 H162 SING N N 33 IN6 C16 H163 SING N N 34 IN6 C17 S18 SING Y N 35 IN6 C17 N19 DOUB Y N 36 IN6 S18 C42 SING Y N 37 IN6 N19 C20 SING Y N 38 IN6 C20 C42 DOUB Y N 39 IN6 C20 C21 SING N N 40 IN6 N24 HN4 SING N N 41 IN6 C42 H42 SING N N 42 IN6 C21 O22 DOUB N N 43 IN6 C21 "NK'" SING N N 44 IN6 "C1'" "C2'" DOUB Y N 45 IN6 "C1'" "C6'" SING Y N 46 IN6 "C1'" "H1'" SING N N 47 IN6 "C2'" "C3'" SING Y N 48 IN6 "C2'" "H2'" SING N N 49 IN6 "C3'" "C4'" DOUB Y N 50 IN6 "C3'" "H3'" SING N N 51 IN6 "C4'" "C5'" SING Y N 52 IN6 "C4'" "C7'" SING N N 53 IN6 "C5'" "C6'" DOUB Y N 54 IN6 "C5'" "H5'" SING N N 55 IN6 "C6'" "H6'" SING N N 56 IN6 "C7'" "O8'" SING N N 57 IN6 "C7'" "H7'1" SING N N 58 IN6 "C7'" "H7'2" SING N N 59 IN6 "O8'" "C9'" SING N N 60 IN6 "C9'" "OA'" DOUB N N 61 IN6 "C9'" "NO'" SING N N 62 IN6 "CB'" "CC'" SING N N 63 IN6 "CB'" "CH'" SING N N 64 IN6 "CB'" "NO'" SING N N 65 IN6 "CB'" "H11'" SING N N 66 IN6 "CC'" "CE'" SING N N 67 IN6 "CC'" H12A SING N N 68 IN6 "CC'" H12B SING N N 69 IN6 "CE'" "CF'" SING N N 70 IN6 "CE'" "CG'" SING N N 71 IN6 "CE'" "H14'" SING N N 72 IN6 "CF'" H15A SING N N 73 IN6 "CF'" H15B SING N N 74 IN6 "CF'" H15C SING N N 75 IN6 "CG'" H16A SING N N 76 IN6 "CG'" H16B SING N N 77 IN6 "CG'" H16C SING N N 78 IN6 "CH'" "OI'" DOUB N N 79 IN6 "CH'" "NJ'" SING N N 80 IN6 "NJ'" "NK'" SING N N 81 IN6 "NJ'" HN9 SING N N 82 IN6 "NK'" HN0 SING N N 83 IN6 "NO'" HN2 SING N N 84 # 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 IN6 SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)NC(c2nc(cs2)C(=O)NNC(=O)C(NC(=O)OCc3ccccc3)CC(C)C)CC(C)C" IN6 SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)OCc3ccccc3" IN6 SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[CH](CC(C)C)NC(=O)OCc3ccccc3" IN6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](c1nc(cs1)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3" IN6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(c1nc(cs1)C(=O)NNC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3" IN6 InChI InChI 1.03 "InChI=1S/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1" IN6 InChIKey InChI 1.03 FNMSKYFYFLZDOO-DQEYMECFSA-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 IN6 "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl [(1S)-1-{[2-({2-[(1S)-1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate (non-preferred name)" IN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(1S)-3-methyl-1-[4-[[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]carbamoyl]-1,3-thiazol-2-yl]butyl]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 IN6 "Create component" 1999-07-08 RCSB IN6 "Modify descriptor" 2011-06-04 RCSB #