data_IN3 # _chem_comp.id IN3 _chem_comp.name "1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H33 N5 O6" _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 547.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IN3 _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 1AYW _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 IN3 C1 C1 C 0 1 Y N N 0.298 37.592 63.553 -2.100 -0.496 -11.978 C1 IN3 1 IN3 C2 C2 C 0 1 Y N N 0.619 38.538 64.529 -1.606 -1.605 -11.318 C2 IN3 2 IN3 C3 C3 C 0 1 Y N N 1.896 39.089 64.571 -1.472 -1.588 -9.942 C3 IN3 3 IN3 C4 C4 C 0 1 Y N N 2.868 38.712 63.643 -1.830 -0.461 -9.227 C4 IN3 4 IN3 C5 C5 C 0 1 Y N N 2.535 37.767 62.670 -2.328 0.646 -9.887 C5 IN3 5 IN3 C6 C6 C 0 1 Y N N 1.259 37.204 62.619 -2.459 0.631 -11.263 C6 IN3 6 IN3 C7 C7 C 0 1 N N N 4.248 39.326 63.677 -1.683 -0.441 -7.727 C7 IN3 7 IN3 O8 O8 O 0 1 N N N 5.218 38.918 64.648 -0.384 0.043 -7.382 O8 IN3 8 IN3 C9 C9 C 0 1 Y N N 6.425 38.237 64.313 -0.311 0.038 -6.025 C9 IN3 9 IN3 C10 C10 C 0 1 Y N N 7.097 38.254 63.092 -1.395 -0.392 -5.273 C10 IN3 10 IN3 C11 C11 C 0 1 Y N N 8.138 36.754 65.204 0.916 0.455 -4.000 C11 IN3 11 IN3 C12 C12 C 0 1 Y N N 8.799 36.771 63.979 -0.179 0.020 -3.252 C12 IN3 12 IN3 C14 C14 C 0 1 Y N N 8.285 37.522 62.919 -1.326 -0.400 -3.892 C14 IN3 13 IN3 C17 C17 C 0 1 N N N 8.517 36.130 66.482 2.148 0.907 -3.317 C17 IN3 14 IN3 O18 O18 O 0 1 N N N 8.521 34.921 66.741 3.070 1.361 -3.965 O18 IN3 15 IN3 N19 N19 N 0 1 N N N 8.834 37.228 67.268 2.247 0.814 -1.976 N19 IN3 16 IN3 N20 N20 N 0 1 N N N 9.263 37.227 68.651 3.450 1.146 -1.339 N20 IN3 17 IN3 C24 C24 C 0 1 Y N N 6.959 37.483 65.346 0.843 0.468 -5.393 C24 IN3 18 IN3 C21 C21 C 0 1 N N N 9.009 38.584 69.265 3.590 0.941 -0.014 C21 IN3 19 IN3 O22 O22 O 0 1 N N N 8.329 39.306 68.502 4.626 1.249 0.542 O22 IN3 20 IN3 "C1'" "C1'" C 0 1 Y N N 18.910 32.712 74.324 -5.933 -0.129 7.993 "C1'" IN3 21 IN3 "C2'" "C2'" C 0 1 Y N N 18.536 33.731 75.199 -4.875 -0.568 8.766 "C2'" IN3 22 IN3 "C3'" "C3'" C 0 1 Y N N 17.960 34.905 74.695 -3.584 -0.184 8.454 "C3'" IN3 23 IN3 "C4'" "C4'" C 0 1 Y N N 17.756 35.076 73.322 -3.352 0.638 7.368 "C4'" IN3 24 IN3 "C5'" "C5'" C 0 1 Y N N 18.135 34.049 72.453 -4.410 1.082 6.598 "C5'" IN3 25 IN3 "C6'" "C6'" C 0 1 Y N N 18.711 32.872 72.941 -5.700 0.694 6.908 "C6'" IN3 26 IN3 "C7'" "C7'" C 0 1 N N N 17.140 36.352 72.788 -1.945 1.057 7.028 "C7'" IN3 27 IN3 "O8'" "O8'" O 0 1 N N N 15.884 36.330 72.100 -1.360 0.093 6.113 "O8'" IN3 28 IN3 "C9'" "C9'" C 0 1 N N N 14.862 37.222 72.492 -0.101 0.263 5.669 "C9'" IN3 29 IN3 "OA'" "'O10" O 0 1 N N N 15.131 38.219 73.176 0.546 1.224 6.034 "OA'" IN3 30 IN3 "CB'" "'C11" C 0 1 N N S 12.409 37.683 72.386 1.786 -0.410 4.284 "CB'" IN3 31 IN3 "CC'" "'C12" C 0 1 N N N 12.450 38.274 73.797 2.705 -1.551 4.724 "CC'" IN3 32 IN3 "CE'" "'C14" C 0 1 N N N 12.359 37.338 75.000 2.840 -1.538 6.248 "CE'" IN3 33 IN3 "CF'" "'C15" C 0 1 N N N 12.165 35.896 74.557 3.650 -2.755 6.699 "CF'" IN3 34 IN3 "CG'" "'C16" C 0 1 N N N 13.613 37.485 75.834 3.555 -0.258 6.686 "CG'" IN3 35 IN3 "CH'" "'C17" C 0 1 N N N 11.977 38.781 71.411 1.725 -0.367 2.778 "CH'" IN3 36 IN3 "OI'" "'O18" O 0 1 N N N 12.496 39.899 71.426 0.806 -0.900 2.193 "OI'" IN3 37 IN3 "NJ'" "'N19" N 0 1 N N N 10.993 38.405 70.599 2.692 0.262 2.083 "NJ'" IN3 38 IN3 "NK'" "'N20" N 0 1 N N N 10.345 39.214 69.575 2.580 0.397 0.693 "NK'" IN3 39 IN3 "NO'" "'N24" N 0 1 N N N 13.625 36.904 72.082 0.441 -0.632 4.821 "NO'" IN3 40 IN3 H1 H1 H 0 1 N N N -0.712 37.152 63.519 -2.204 -0.509 -13.053 H1 IN3 41 IN3 H2 H2 H 0 1 N N N -0.137 38.850 65.268 -1.326 -2.486 -11.877 H2 IN3 42 IN3 H3 H3 H 0 1 N N N 2.140 39.832 65.348 -1.086 -2.455 -9.426 H3 IN3 43 IN3 H5 H5 H 0 1 N N N 3.292 37.460 61.929 -2.608 1.527 -9.328 H5 IN3 44 IN3 H6 H6 H 0 1 N N N 1.011 36.457 61.845 -2.844 1.498 -11.779 H6 IN3 45 IN3 H71 1H7 H 0 1 N N N 4.702 39.209 62.665 -1.809 -1.451 -7.337 H71 IN3 46 IN3 H72 2H7 H 0 1 N N N 4.131 40.432 63.749 -2.442 0.211 -7.296 H72 IN3 47 IN3 H10 H10 H 0 1 N N N 6.686 38.849 62.259 -2.296 -0.723 -5.769 H10 IN3 48 IN3 H12 H12 H 0 1 N N N 9.727 36.190 63.848 -0.128 0.012 -2.173 H12 IN3 49 IN3 H14 H14 H 0 1 N N N 8.814 37.536 61.951 -2.173 -0.737 -3.313 H14 IN3 50 IN3 HN9 HN9 H 0 1 N N N 8.743 38.120 66.783 1.487 0.518 -1.453 HN9 IN3 51 IN3 HN0 HN0 H 0 1 N N N 10.235 36.936 68.751 4.183 1.522 -1.851 HN0 IN3 52 IN3 H24 H24 H 0 1 N N N 6.428 37.462 66.312 1.688 0.803 -5.976 H24 IN3 53 IN3 "H1'" "H1'" H 0 1 N N N 19.359 31.787 74.722 -6.941 -0.429 8.236 "H1'" IN3 54 IN3 "H2'" "H2'" H 0 1 N N N 18.694 33.609 76.283 -5.056 -1.212 9.614 "H2'" IN3 55 IN3 "H3'" "H3'" H 0 1 N N N 17.662 35.707 75.390 -2.757 -0.527 9.058 "H3'" IN3 56 IN3 "H5'" "H5'" H 0 1 N N N 17.977 34.168 71.367 -4.229 1.726 5.750 "H5'" IN3 57 IN3 "H6'" "H6'" H 0 1 N N N 19.006 32.074 72.239 -6.527 1.037 6.303 "H6'" IN3 58 IN3 "H7'1" "1H7'" H 0 0 N N N 17.061 37.078 73.630 -1.348 1.102 7.939 "H7'1" IN3 59 IN3 "H7'2" "2H7'" H 0 0 N N N 17.888 36.848 72.127 -1.962 2.040 6.557 "H7'2" IN3 60 IN3 "H11'" "'H11" H 0 0 N N N 11.629 36.893 72.277 2.176 0.535 4.659 "H11'" IN3 61 IN3 H12A AH12 H 0 0 N N N 13.369 38.896 73.897 3.688 -1.422 4.272 H12A IN3 62 IN3 H12B BH12 H 0 0 N N N 11.651 39.047 73.884 2.281 -2.504 4.405 H12B IN3 63 IN3 "H14'" "'H14" H 0 0 N N N 11.471 37.615 75.615 1.849 -1.573 6.701 "H14'" IN3 64 IN3 H15A AH15 H 0 0 N N N 12.098 35.212 75.435 3.746 -2.745 7.785 H15A IN3 65 IN3 H15B BH15 H 0 0 N N N 11.282 35.788 73.884 3.141 -3.667 6.388 H15B IN3 66 IN3 H15C CH15 H 0 0 N N N 12.960 35.574 73.845 4.641 -2.719 6.247 H15C IN3 67 IN3 H16A AH16 H 0 0 N N N 13.546 36.801 76.712 4.546 -0.222 6.233 H16A IN3 68 IN3 H16B BH16 H 0 0 N N N 14.541 37.321 75.238 2.977 0.608 6.365 H16B IN3 69 IN3 H16C CH16 H 0 0 N N N 13.803 38.542 76.132 3.651 -0.249 7.772 H16C IN3 70 IN3 HN1 HN1 H 0 1 N N N 10.718 37.437 70.772 3.465 0.622 2.544 HN1 IN3 71 IN3 HN2 HN2 H 0 1 N N N 10.746 40.053 69.158 1.776 0.098 0.239 HN2 IN3 72 IN3 HN4 HN4 H 0 1 N N N 13.608 36.049 71.525 -0.058 -1.423 4.565 HN4 IN3 73 # 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 IN3 C1 C2 DOUB Y N 1 IN3 C1 C6 SING Y N 2 IN3 C1 H1 SING N N 3 IN3 C2 C3 SING Y N 4 IN3 C2 H2 SING N N 5 IN3 C3 C4 DOUB Y N 6 IN3 C3 H3 SING N N 7 IN3 C4 C5 SING Y N 8 IN3 C4 C7 SING N N 9 IN3 C5 C6 DOUB Y N 10 IN3 C5 H5 SING N N 11 IN3 C6 H6 SING N N 12 IN3 C7 O8 SING N N 13 IN3 C7 H71 SING N N 14 IN3 C7 H72 SING N N 15 IN3 O8 C9 SING N N 16 IN3 C9 C10 DOUB Y N 17 IN3 C9 C24 SING Y N 18 IN3 C10 C14 SING Y N 19 IN3 C10 H10 SING N N 20 IN3 C11 C12 SING Y N 21 IN3 C11 C17 SING N N 22 IN3 C11 C24 DOUB Y N 23 IN3 C12 C14 DOUB Y N 24 IN3 C12 H12 SING N N 25 IN3 C14 H14 SING N N 26 IN3 C17 O18 DOUB N N 27 IN3 C17 N19 SING N N 28 IN3 N19 N20 SING N N 29 IN3 N19 HN9 SING N N 30 IN3 N20 C21 SING N N 31 IN3 N20 HN0 SING N N 32 IN3 C24 H24 SING N N 33 IN3 C21 O22 DOUB N N 34 IN3 C21 "NK'" SING N N 35 IN3 "C1'" "C2'" DOUB Y N 36 IN3 "C1'" "C6'" SING Y N 37 IN3 "C1'" "H1'" SING N N 38 IN3 "C2'" "C3'" SING Y N 39 IN3 "C2'" "H2'" SING N N 40 IN3 "C3'" "C4'" DOUB Y N 41 IN3 "C3'" "H3'" SING N N 42 IN3 "C4'" "C5'" SING Y N 43 IN3 "C4'" "C7'" SING N N 44 IN3 "C5'" "C6'" DOUB Y N 45 IN3 "C5'" "H5'" SING N N 46 IN3 "C6'" "H6'" SING N N 47 IN3 "C7'" "O8'" SING N N 48 IN3 "C7'" "H7'1" SING N N 49 IN3 "C7'" "H7'2" SING N N 50 IN3 "O8'" "C9'" SING N N 51 IN3 "C9'" "OA'" DOUB N N 52 IN3 "C9'" "NO'" SING N N 53 IN3 "CB'" "CC'" SING N N 54 IN3 "CB'" "CH'" SING N N 55 IN3 "CB'" "NO'" SING N N 56 IN3 "CB'" "H11'" SING N N 57 IN3 "CC'" "CE'" SING N N 58 IN3 "CC'" H12A SING N N 59 IN3 "CC'" H12B SING N N 60 IN3 "CE'" "CF'" SING N N 61 IN3 "CE'" "CG'" SING N N 62 IN3 "CE'" "H14'" SING N N 63 IN3 "CF'" H15A SING N N 64 IN3 "CF'" H15B SING N N 65 IN3 "CF'" H15C SING N N 66 IN3 "CG'" H16A SING N N 67 IN3 "CG'" H16B SING N N 68 IN3 "CG'" H16C SING N N 69 IN3 "CH'" "OI'" DOUB N N 70 IN3 "CH'" "NJ'" SING N N 71 IN3 "NJ'" "NK'" SING N N 72 IN3 "NJ'" HN1 SING N N 73 IN3 "NK'" HN2 SING N N 74 IN3 "NO'" HN4 SING N N 75 # 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 IN3 SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)c3cc(OCc2ccccc2)ccc3)CC(C)C" IN3 SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2" IN3 SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2" IN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3" IN3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3" IN3 InChI InChI 1.03 "InChI=1S/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1" IN3 InChIKey InChI 1.03 CEXWCIXCWCFUSI-VWLOTQADSA-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 IN3 "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl [(1S)-1-({2-[(2-{[3-(benzyloxy)phenyl]carbonyl}hydrazino)carbonyl]hydrazino}carbonyl)-3-methylbutyl]carbamate (non-preferred name)" IN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-4-methyl-1-oxo-1-[2-[[(3-phenylmethoxyphenyl)carbonylamino]carbamoyl]hydrazinyl]pentan-2-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 IN3 "Create component" 1999-07-08 RCSB IN3 "Modify descriptor" 2011-06-04 RCSB #