data_RSZ # _chem_comp.id RSZ _chem_comp.name "N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H39 N5 O5" _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 2012-03-30 _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 597.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RSZ _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 3R0Y _chem_comp.pdbx_subcomponent_list "6PC VAL PSA DPN RRA" _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 RSZ C10 C10 C 0 1 Y N N 13.523 12.934 -0.541 -6.743 -1.885 0.176 C1 6PC 1 RSZ C06 C06 C 0 1 Y N N 11.910 11.589 0.561 -8.432 -0.853 -1.009 C3 6PC 2 RSZ C07 C07 C 0 1 Y N N 11.937 12.440 1.682 -9.391 -1.662 -0.420 C4 6PC 3 RSZ C12 C12 C 0 1 N N N 14.392 13.268 -1.732 -5.298 -1.994 0.488 C2 6PC 4 RSZ C08 C08 C 0 1 Y N N 12.778 13.564 1.689 -8.999 -2.618 0.503 C5 6PC 5 RSZ C09 C09 C 0 1 Y N N 13.569 13.815 0.561 -7.651 -2.732 0.806 C6 6PC 6 RSZ O40 O40 O 0 1 N N N 14.538 14.455 -1.967 -4.911 -2.819 1.292 O1 6PC 7 RSZ N05 N05 N 0 1 Y N N 12.682 11.851 -0.520 -7.160 -0.982 -0.703 N2 6PC 8 RSZ N01 N01 N 0 1 N N N 15.027 12.446 -2.568 -4.414 -1.178 -0.119 N VAL 9 RSZ C15 C15 C 0 1 N N S 15.216 11.003 -2.753 -2.986 -1.285 0.190 CA VAL 10 RSZ C16 C16 C 0 1 N N N 15.466 10.186 -1.490 -2.312 0.033 -0.088 C VAL 11 RSZ O41 O41 O 0 1 N N N 14.649 10.255 -0.578 -2.766 0.782 -0.928 O VAL 12 RSZ C17 C17 C 0 1 N N N 16.356 11.232 -3.776 -2.357 -2.374 -0.681 CB VAL 13 RSZ C18 C18 C 0 1 N N N 15.909 10.833 -5.222 -2.419 -1.951 -2.150 CG1 VAL 14 RSZ C19 C19 C 0 1 N N N 17.760 10.607 -3.479 -0.897 -2.576 -0.270 CG2 VAL 15 RSZ N02 N02 N 0 1 N N N 16.548 9.384 -1.422 -1.204 0.381 0.596 N PSA 16 RSZ C22 C22 C 0 1 N N S 17.035 8.488 -0.346 -0.494 1.618 0.262 CA PSA 17 RSZ C24 C24 C 0 1 N N N 17.301 9.192 1.009 -1.141 2.792 1.001 CB PSA 18 RSZ C25 C25 C 0 1 Y N N 17.297 10.719 0.994 -2.547 2.990 0.496 CG PSA 19 RSZ C11 C11 C 0 1 Y N N 16.383 11.395 1.825 -3.598 2.329 1.103 CD1 PSA 20 RSZ C21 C21 C 0 1 Y N N 18.190 11.454 0.185 -2.786 3.832 -0.573 CD2 PSA 21 RSZ C13 C13 C 0 1 Y N N 16.354 12.802 1.841 -4.888 2.510 0.641 CE1 PSA 22 RSZ C20 C20 C 0 1 Y N N 18.155 12.862 0.200 -4.076 4.015 -1.035 CE2 PSA 23 RSZ C14 C14 C 0 1 Y N N 17.238 13.536 1.029 -5.127 3.353 -0.428 CZ PSA 24 RSZ C23 C23 C 0 1 N N S 16.080 7.287 -0.248 0.971 1.496 0.683 CH PSA 25 RSZ O42 O42 O 0 1 N N N 16.879 6.140 0.095 1.045 1.270 2.092 OH PSA 26 RSZ C26 C26 C 0 1 N N N 14.891 7.434 0.723 1.618 0.322 -0.056 CM PSA 27 RSZ C28 C28 C 0 1 N N N 14.137 6.123 0.896 3.090 0.277 0.264 C PSA 28 RSZ O43 O43 O 0 1 N N N 14.761 5.119 1.197 3.574 1.102 1.010 O PSA 29 RSZ N04 N04 N 0 1 N N N 12.808 6.038 0.721 3.868 -0.681 -0.278 N DPN 30 RSZ C31 C31 C 0 1 N N R 11.841 7.087 0.377 5.299 -0.725 0.033 CA DPN 31 RSZ C32 C32 C 0 1 N N N 11.268 6.826 -0.988 5.809 -2.132 -0.147 C DPN 32 RSZ O44 O44 O 0 1 N N N 10.086 6.557 -1.135 5.052 -3.011 -0.501 O DPN 33 RSZ C33 C33 C 0 1 N N N 10.764 6.981 1.470 6.055 0.216 -0.907 CB DPN 34 RSZ C34 C34 C 0 1 Y N N 11.432 6.748 2.814 5.633 1.638 -0.640 CG DPN 35 RSZ C27 C27 C 0 1 Y N N 11.842 5.432 3.179 6.313 2.398 0.293 CD1 DPN 36 RSZ C36 C36 C 0 1 Y N N 11.655 7.842 3.673 4.564 2.182 -1.328 CD2 DPN 37 RSZ C29 C29 C 0 1 Y N N 12.479 5.211 4.397 5.926 3.702 0.537 CE1 DPN 38 RSZ C35 C35 C 0 1 Y N N 12.286 7.619 4.899 4.177 3.487 -1.084 CE2 DPN 39 RSZ C30 C30 C 0 1 Y N N 12.692 6.308 5.260 4.858 4.246 -0.151 CZ DPN 40 RSZ N03 N03 N 0 1 N N N 12.200 6.917 -1.940 7.106 -2.413 0.085 N03 RRA 41 RSZ C37 C37 C 0 1 N N N 12.339 6.775 -3.413 7.602 -3.780 -0.091 C37 RRA 42 RSZ C38 C38 C 0 1 N N N 10.990 6.069 -4.277 9.040 -3.825 0.222 C38 RRA 43 RSZ C39 C39 C 0 1 N N N 9.803 5.448 -5.037 10.186 -3.861 0.471 C39 RRA 44 RSZ H06 H06 H 0 1 N N N 11.268 10.720 0.563 -8.734 -0.106 -1.728 H3 6PC 45 RSZ H07 H07 H 0 1 N N N 11.311 12.228 2.536 -10.434 -1.548 -0.677 H4 6PC 46 RSZ H08 H08 H 0 1 N N N 12.814 14.221 2.546 -9.727 -3.261 0.976 H5 6PC 47 RSZ H09 H09 H 0 1 N N N 14.213 14.681 0.534 -7.310 -3.466 1.521 H6 6PC 48 RSZ HN01 HN01 H 0 0 N N N 15.515 12.962 -3.272 -4.723 -0.522 -0.763 H VAL 49 RSZ H15 H15 H 0 1 N N N 14.383 10.359 -3.071 -2.860 -1.543 1.241 HA VAL 50 RSZ H17 H17 H 0 1 N N N 16.524 12.315 -3.677 -2.904 -3.307 -0.548 HB VAL 51 RSZ H18 H18 H 0 1 N N N 16.738 11.007 -5.924 -1.872 -1.018 -2.283 HG11 VAL 52 RSZ H18A H18A H 0 0 N N N 15.631 9.769 -5.239 -1.970 -2.727 -2.771 HG12 VAL 53 RSZ H18B H18B H 0 0 N N N 15.043 11.443 -5.519 -3.459 -1.808 -2.443 HG13 VAL 54 RSZ H19 H19 H 0 1 N N N 18.454 10.859 -4.295 -0.326 -1.677 -0.504 HG21 VAL 55 RSZ H19A H19A H 0 0 N N N 18.147 11.009 -2.531 -0.845 -2.770 0.801 HG22 VAL 56 RSZ H19B H19B H 0 0 N N N 17.666 9.514 -3.402 -0.480 -3.423 -0.814 HG23 VAL 57 RSZ HN02 HN02 H 0 0 N N N 17.122 9.396 -2.241 -0.876 -0.189 1.309 H PSA 58 RSZ H22 H22 H 0 1 N N N 18.039 8.130 -0.620 -0.550 1.790 -0.813 HA PSA 59 RSZ H24 H24 H 0 1 N N N 16.510 8.871 1.703 -1.165 2.580 2.069 HB2 PSA 60 RSZ H24A H24A H 0 0 N N N 18.296 8.872 1.352 -0.560 3.697 0.823 HB3 PSA 61 RSZ H11 H11 H 0 1 N N N 15.704 10.834 2.450 -3.412 1.674 1.942 HD1 PSA 62 RSZ H21 H21 H 0 1 N N N 18.899 10.937 -0.445 -1.964 4.349 -1.048 HD2 PSA 63 RSZ H13 H13 H 0 1 N N N 15.652 13.319 2.478 -5.710 1.994 1.115 HE1 PSA 64 RSZ H20 H20 H 0 1 N N N 18.832 13.425 -0.425 -4.262 4.672 -1.871 HE2 PSA 65 RSZ H14 H14 H 0 1 N N N 17.213 14.616 1.042 -6.135 3.494 -0.790 HZ PSA 66 RSZ H23 H23 H 0 1 N N N 15.587 7.190 -1.227 1.499 2.417 0.434 HC PSA 67 RSZ HO42 HO42 H 0 0 N N N 16.343 5.508 0.559 0.596 0.466 2.386 HH PSA 68 RSZ H26 H26 H 0 1 N N N 15.274 7.753 1.704 1.148 -0.609 0.260 HM1 PSA 69 RSZ H26A H26A H 0 0 N N N 14.199 8.189 0.321 1.484 0.451 -1.130 HM2 PSA 70 RSZ HN04 HN04 H 0 0 N N N 12.420 5.125 0.843 3.481 -1.341 -0.874 H DPN 71 RSZ H31 H31 H 0 1 N N N 12.285 8.093 0.338 5.456 -0.411 1.065 HA DPN 72 RSZ H33 H33 H 0 1 N N N 10.183 7.915 1.505 7.127 0.117 -0.735 HB2 DPN 73 RSZ H33A H33A H 0 0 N N N 10.092 6.140 1.243 5.827 -0.043 -1.941 HB3 DPN 74 RSZ H27 H27 H 0 1 N N N 11.658 4.605 2.509 7.151 1.973 0.827 HD1 DPN 75 RSZ H36 H36 H 0 1 N N N 11.343 8.836 3.388 4.032 1.589 -2.057 HD2 DPN 76 RSZ H29 H29 H 0 1 N N N 12.804 4.220 4.676 6.458 4.295 1.266 HE1 DPN 77 RSZ H35 H35 H 0 1 N N N 12.465 8.444 5.572 3.343 3.912 -1.621 HE2 DPN 78 RSZ H30 H30 H 0 1 N N N 13.173 6.146 6.213 4.556 5.265 0.040 HZ DPN 79 RSZ HN03 HN03 H 0 0 N N N 13.082 7.156 -1.534 7.712 -1.710 0.368 HN03 RRA 80 RSZ H37 H37 H 0 1 N N N 12.489 7.786 -3.821 7.064 -4.451 0.579 H37 RRA 81 RSZ H37A H37A H 0 0 N N N 13.210 6.128 -3.593 7.445 -4.094 -1.123 H37A RRA 82 RSZ H39 H39 H 0 1 N N N 8.986 5.021 -5.560 11.212 -3.892 0.694 H39 RRA 83 # 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 RSZ N01 C12 SING N N 1 RSZ N01 C15 SING N N 2 RSZ N02 C16 SING N N 3 RSZ N02 C22 SING N N 4 RSZ N03 C32 SING N N 5 RSZ N03 C37 SING N N 6 RSZ N04 C28 SING N N 7 RSZ N04 C31 SING N N 8 RSZ N05 C06 DOUB Y N 9 RSZ N05 C10 SING Y N 10 RSZ C06 C07 SING Y N 11 RSZ C07 C08 DOUB Y N 12 RSZ C08 C09 SING Y N 13 RSZ C09 C10 DOUB Y N 14 RSZ C10 C12 SING N N 15 RSZ C11 C13 DOUB Y N 16 RSZ C11 C25 SING Y N 17 RSZ C12 O40 DOUB N N 18 RSZ C13 C14 SING Y N 19 RSZ C14 C20 DOUB Y N 20 RSZ C15 C16 SING N N 21 RSZ C15 C17 SING N N 22 RSZ C16 O41 DOUB N N 23 RSZ C17 C18 SING N N 24 RSZ C17 C19 SING N N 25 RSZ C20 C21 SING Y N 26 RSZ C21 C25 DOUB Y N 27 RSZ C22 C23 SING N N 28 RSZ C22 C24 SING N N 29 RSZ C23 C26 SING N N 30 RSZ C23 O42 SING N N 31 RSZ C24 C25 SING N N 32 RSZ C26 C28 SING N N 33 RSZ C27 C29 DOUB Y N 34 RSZ C27 C34 SING Y N 35 RSZ C28 O43 DOUB N N 36 RSZ C29 C30 SING Y N 37 RSZ C30 C35 DOUB Y N 38 RSZ C31 C32 SING N N 39 RSZ C31 C33 SING N N 40 RSZ C32 O44 DOUB N N 41 RSZ C33 C34 SING N N 42 RSZ C34 C36 DOUB Y N 43 RSZ C35 C36 SING Y N 44 RSZ C37 C38 SING N N 45 RSZ C38 C39 TRIP N N 46 RSZ N01 HN01 SING N N 47 RSZ N02 HN02 SING N N 48 RSZ N03 HN03 SING N N 49 RSZ N04 HN04 SING N N 50 RSZ C06 H06 SING N N 51 RSZ C07 H07 SING N N 52 RSZ C08 H08 SING N N 53 RSZ C09 H09 SING N N 54 RSZ C11 H11 SING N N 55 RSZ C13 H13 SING N N 56 RSZ C14 H14 SING N N 57 RSZ C15 H15 SING N N 58 RSZ C17 H17 SING N N 59 RSZ C18 H18 SING N N 60 RSZ C18 H18A SING N N 61 RSZ C18 H18B SING N N 62 RSZ C19 H19 SING N N 63 RSZ C19 H19A SING N N 64 RSZ C19 H19B SING N N 65 RSZ C20 H20 SING N N 66 RSZ C21 H21 SING N N 67 RSZ C22 H22 SING N N 68 RSZ C23 H23 SING N N 69 RSZ C24 H24 SING N N 70 RSZ C24 H24A SING N N 71 RSZ C26 H26 SING N N 72 RSZ C26 H26A SING N N 73 RSZ C27 H27 SING N N 74 RSZ C29 H29 SING N N 75 RSZ C30 H30 SING N N 76 RSZ C31 H31 SING N N 77 RSZ C33 H33 SING N N 78 RSZ C33 H33A SING N N 79 RSZ C35 H35 SING N N 80 RSZ C36 H36 SING N N 81 RSZ C37 H37 SING N N 82 RSZ C37 H37A SING N N 83 RSZ C39 H39 SING N N 84 RSZ O42 HO42 SING N N 85 # 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 RSZ SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NCC#C)Cc2ccccc2)C(C)C)c3ncccc3" RSZ SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@H](Cc3ccccc3)C(=O)NCC#C" RSZ SMILES CACTVS 3.370 "CC(C)[CH](NC(=O)c1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)CC(=O)N[CH](Cc3ccccc3)C(=O)NCC#C" RSZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CC(=O)N[C@H](Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3" RSZ SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(=O)NC(Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3" RSZ InChI InChI 1.03 ;InChI=1S/C34H39N5O5/c1-4-18-36-32(42)28(21-25-15-9-6-10-16-25)37-30(41)22-29(40)27(20-24-13-7-5-8-14-24)38-34(44)31(23(2)3)39-33(43)26-17-11-12-19-35-26/h1,5-17,19,23,27-29,31,40H,18,20-22H2,2-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t27-,28+,29-,31-/m0/s1 ; RSZ InChIKey InChI 1.03 RAZZBARIWRCYLK-MOWYSQRCSA-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 RSZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide" RSZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-5-oxidanylidene-5-[[(2R)-1-oxidanylidene-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]amino]-1-phenyl-pentan-2-yl]amino]butan-2-yl]pyridine-2-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 RSZ "Create component" 2011-04-25 RCSB RSZ "Modify aromatic_flag" 2011-06-04 RCSB RSZ "Modify descriptor" 2011-06-04 RCSB #