data_K2Z # _chem_comp.id K2Z _chem_comp.name "benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H45 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-08 _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 519.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K2Z _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 2R9F _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 K2Z CAU CAU C 0 1 N N N -2.729 3.601 23.079 -9.024 -1.398 -0.258 CAU K2Z 1 K2Z CAS CAS C 0 1 N N N -1.791 2.462 22.663 -9.453 -2.703 -0.933 CAS K2Z 2 K2Z NBK NBK N 0 1 N N N -0.635 3.026 21.949 -8.734 -3.828 -0.319 NBK K2Z 3 K2Z CAE CAE C 0 1 N N N 0.264 1.920 21.568 -9.175 -5.108 -0.889 CAE K2Z 4 K2Z CAT CAT C 0 1 N N N -1.104 3.739 20.750 -7.281 -3.661 -0.461 CAT K2Z 5 K2Z CAV CAV C 0 1 N N N -2.033 4.887 21.189 -6.851 -2.356 0.213 CAV K2Z 6 K2Z NBL NBL N 0 1 N N N -3.204 4.337 21.888 -7.570 -1.231 -0.401 NBL K2Z 7 K2Z CAR CAR C 0 1 N N N -4.108 5.448 22.262 -7.129 0.049 0.169 CAR K2Z 8 K2Z CAP CAP C 0 1 N N N -5.494 4.912 22.664 -5.670 0.302 -0.214 CAP K2Z 9 K2Z CAQ CAQ C 0 1 N N N -6.575 5.700 21.947 -5.210 1.636 0.379 CAQ K2Z 10 K2Z NAY NAY N 0 1 N N N -7.940 5.305 22.361 -3.813 1.878 0.012 NAY K2Z 11 K2Z CBF CBF C 0 1 N N N -8.937 5.323 21.482 -3.192 3.000 0.427 CBF K2Z 12 K2Z OAH OAH O 0 1 N N N -8.830 5.635 20.297 -3.790 3.809 1.104 OAH K2Z 13 K2Z CBM CBM C 0 1 N N S -10.333 4.962 21.994 -1.755 3.249 0.049 CBM K2Z 14 K2Z OAI OAI O 0 1 N N N -10.421 4.097 23.137 -1.360 4.545 0.504 OAI K2Z 15 K2Z CBJ CBJ C 0 1 N N S -11.263 6.180 22.004 -0.865 2.188 0.701 CBJ K2Z 16 K2Z CAO CAO C 0 1 N N N -10.775 7.269 22.985 -0.917 2.343 2.222 CAO K2Z 17 K2Z CAA CAA C 0 1 N N N -11.671 8.517 22.916 -0.128 1.208 2.878 CAA K2Z 18 K2Z NBA NBA N 0 1 N N N -12.630 5.716 22.326 0.515 2.358 0.240 NBA K2Z 19 K2Z C C C 0 1 N N N -13.692 6.111 21.621 1.361 1.309 0.246 C K2Z 20 K2Z O O O 0 1 N N N -13.650 6.887 20.655 0.980 0.225 0.634 O K2Z 21 K2Z CA CA C 0 1 N N S -15.036 5.537 22.117 2.781 1.483 -0.229 CA K2Z 22 K2Z CB CB C 0 1 N N N -15.336 4.229 21.369 2.778 1.946 -1.687 CB K2Z 23 K2Z CG CG C 0 1 N N N -16.615 3.542 21.886 4.212 2.243 -2.131 CG K2Z 24 K2Z CD2 CD2 C 0 1 N N N -16.816 2.216 21.143 4.223 2.586 -3.622 CD2 K2Z 25 K2Z CD1 CD1 C 0 1 N N N -16.578 3.278 23.401 4.759 3.427 -1.331 CD1 K2Z 26 K2Z N N N 0 1 N N N -16.086 6.531 21.856 3.491 0.206 -0.124 N K2Z 27 K2Z CBD CBD C 0 1 N N N -16.120 7.715 22.481 4.833 0.190 0.003 CBD K2Z 28 K2Z OAF OAF O 0 1 N N N -15.302 8.030 23.359 5.453 1.234 0.031 OAF K2Z 29 K2Z OBB OBB O 0 1 N N N -17.128 8.566 22.132 5.486 -0.984 0.100 OBB K2Z 30 K2Z CAW CAW C 0 1 N N N -16.816 9.982 22.262 6.930 -0.926 0.234 CAW K2Z 31 K2Z CBG CBG C 0 1 Y N N -17.208 10.896 21.275 7.483 -2.325 0.328 CBG K2Z 32 K2Z CAM CAM C 0 1 Y N N -18.419 10.727 20.587 7.849 -3.002 -0.820 CAM K2Z 33 K2Z CAK CAK C 0 1 Y N N -18.806 11.648 19.605 8.356 -4.285 -0.734 CAK K2Z 34 K2Z CAJ CAJ C 0 1 Y N N -17.977 12.739 19.310 8.497 -4.891 0.500 CAJ K2Z 35 K2Z CAL CAL C 0 1 Y N N -16.768 12.911 19.997 8.132 -4.214 1.648 CAL K2Z 36 K2Z CAN CAN C 0 1 Y N N -16.386 11.990 20.979 7.629 -2.929 1.563 CAN K2Z 37 K2Z HAU HAU H 0 1 N N N -3.594 3.180 23.612 -9.534 -0.559 -0.731 HAU K2Z 38 K2Z HAUA HAUA H 0 0 N N N -2.181 4.295 23.733 -9.284 -1.432 0.800 HAUA K2Z 39 K2Z HAS HAS H 0 1 N N N -1.445 1.924 23.558 -10.526 -2.843 -0.803 HAS K2Z 40 K2Z HASA HASA H 0 0 N N N -2.327 1.763 22.005 -9.217 -2.657 -1.996 HASA K2Z 41 K2Z HAE HAE H 0 1 N N N 0.488 1.982 20.493 -8.983 -5.114 -1.962 HAE K2Z 42 K2Z HAEA HAEA H 0 0 N N N 1.200 1.994 22.142 -8.627 -5.924 -0.417 HAEA K2Z 43 K2Z HAEB HAEB H 0 0 N N N -0.225 0.959 21.785 -10.242 -5.237 -0.710 HAEB K2Z 44 K2Z HAT HAT H 0 1 N N N -0.243 4.148 20.201 -6.770 -4.500 0.012 HAT K2Z 45 K2Z HATA HATA H 0 0 N N N -1.650 3.046 20.092 -7.021 -3.626 -1.519 HATA K2Z 46 K2Z HAV HAV H 0 1 N N N -1.487 5.561 21.866 -7.087 -2.401 1.276 HAV K2Z 47 K2Z HAVA HAVA H 0 0 N N N -2.367 5.445 20.302 -5.778 -2.215 0.083 HAVA K2Z 48 K2Z HAR HAR H 0 1 N N N -3.674 5.993 23.113 -7.752 0.855 -0.221 HAR K2Z 49 K2Z HARA HARA H 0 0 N N N -4.225 6.116 21.396 -7.219 0.014 1.255 HARA K2Z 50 K2Z HAP HAP H 0 1 N N N -5.570 3.851 22.385 -5.047 -0.503 0.176 HAP K2Z 51 K2Z HAPA HAPA H 0 0 N N N -5.625 5.019 23.751 -5.580 0.338 -1.300 HAPA K2Z 52 K2Z HAQ HAQ H 0 1 N N N -6.437 6.767 22.177 -5.833 2.441 -0.011 HAQ K2Z 53 K2Z HAQA HAQA H 0 0 N N N -6.480 5.494 20.871 -5.300 1.600 1.465 HAQA K2Z 54 K2Z HNAY HNAY H 0 0 N N N -8.113 5.024 23.305 -3.335 1.231 -0.529 HNAY K2Z 55 K2Z HBM HBM H 0 1 N N N -10.728 4.269 21.237 -1.649 3.196 -1.034 HBM K2Z 56 K2Z HOAI HOAI H 0 0 N N N -10.440 3.192 22.849 -1.429 4.664 1.461 HOAI K2Z 57 K2Z HBJ HBJ H 0 1 N N N -11.261 6.653 21.011 -1.221 1.196 0.425 HBJ K2Z 58 K2Z HAO HAO H 0 1 N N N -10.802 6.866 24.008 -0.479 3.300 2.505 HAO K2Z 59 K2Z HAOA HAOA H 0 0 N N N -9.750 7.557 22.707 -1.954 2.306 2.556 HAOA K2Z 60 K2Z HAA HAA H 0 1 N N N -11.885 8.872 23.935 -0.567 0.251 2.595 HAA K2Z 61 K2Z HAAA HAAA H 0 0 N N N -11.155 9.308 22.353 0.908 1.245 2.544 HAAA K2Z 62 K2Z HAAB HAAB H 0 0 N N N -12.615 8.263 22.411 -0.165 1.318 3.962 HAAB K2Z 63 K2Z HNBA HNBA H 0 0 N N N -12.762 5.089 23.094 0.820 3.225 -0.071 HNBA K2Z 64 K2Z HA HA H 0 1 N N N -14.993 5.322 23.195 3.282 2.229 0.389 HA K2Z 65 K2Z HB HB H 0 1 N N N -15.469 4.459 20.301 2.358 1.162 -2.316 HB K2Z 66 K2Z HBA HBA H 0 1 N N N -14.492 3.543 21.534 2.175 2.850 -1.780 HBA K2Z 67 K2Z HG HG H 0 1 N N N -17.454 4.227 21.695 4.835 1.367 -1.954 HG K2Z 68 K2Z HD2 HD2 H 0 1 N N N -16.864 2.405 20.060 3.600 3.463 -3.798 HD2 K2Z 69 K2Z HD2A HD2A H 0 0 N N N -15.974 1.543 21.360 5.245 2.797 -3.938 HD2A K2Z 70 K2Z HD2B HD2B H 0 0 N N N -17.755 1.748 21.475 3.834 1.743 -4.192 HD2B K2Z 71 K2Z HD1 HD1 H 0 1 N N N -16.569 2.193 23.585 4.750 3.183 -0.268 HD1 K2Z 72 K2Z HD1A HD1A H 0 0 N N N -15.671 3.730 23.830 5.780 3.638 -1.647 HD1A K2Z 73 K2Z HD1B HD1B H 0 0 N N N -17.467 3.722 23.872 4.135 4.304 -1.507 HD1B K2Z 74 K2Z HN HN H 0 1 N N N -16.799 6.316 21.189 2.996 -0.628 -0.146 HN K2Z 75 K2Z HAW HAW H 0 1 N N N -17.305 10.314 23.190 7.356 -0.424 -0.635 HAW K2Z 76 K2Z HAWA HAWA H 0 0 N N N -15.718 10.004 22.204 7.189 -0.372 1.137 HAWA K2Z 77 K2Z HAM HAM H 0 1 N N N -19.055 9.884 20.815 7.738 -2.528 -1.785 HAM K2Z 78 K2Z HAK HAK H 0 1 N N N -19.739 11.518 19.077 8.641 -4.814 -1.632 HAK K2Z 79 K2Z HAJ HAJ H 0 1 N N N -18.271 13.449 18.551 8.892 -5.894 0.567 HAJ K2Z 80 K2Z HAL HAL H 0 1 N N N -16.132 13.753 19.769 8.242 -4.687 2.613 HAL K2Z 81 K2Z HAN HAN H 0 1 N N N -15.455 12.123 21.510 7.347 -2.398 2.460 HAN K2Z 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 K2Z CAU CAS SING N N 1 K2Z CAU NBL SING N N 2 K2Z CAS NBK SING N N 3 K2Z NBK CAE SING N N 4 K2Z NBK CAT SING N N 5 K2Z CAT CAV SING N N 6 K2Z CAV NBL SING N N 7 K2Z NBL CAR SING N N 8 K2Z CAR CAP SING N N 9 K2Z CAP CAQ SING N N 10 K2Z CAQ NAY SING N N 11 K2Z NAY CBF SING N N 12 K2Z CBF OAH DOUB N N 13 K2Z CBF CBM SING N N 14 K2Z CBM OAI SING N N 15 K2Z CBM CBJ SING N N 16 K2Z CBJ CAO SING N N 17 K2Z CBJ NBA SING N N 18 K2Z CAO CAA SING N N 19 K2Z NBA C SING N N 20 K2Z C O DOUB N N 21 K2Z C CA SING N N 22 K2Z CA CB SING N N 23 K2Z CA N SING N N 24 K2Z CB CG SING N N 25 K2Z CG CD2 SING N N 26 K2Z CG CD1 SING N N 27 K2Z N CBD SING N N 28 K2Z CBD OAF DOUB N N 29 K2Z CBD OBB SING N N 30 K2Z OBB CAW SING N N 31 K2Z CAW CBG SING N N 32 K2Z CBG CAM DOUB Y N 33 K2Z CBG CAN SING Y N 34 K2Z CAM CAK SING Y N 35 K2Z CAK CAJ DOUB Y N 36 K2Z CAJ CAL SING Y N 37 K2Z CAL CAN DOUB Y N 38 K2Z CAU HAU SING N N 39 K2Z CAU HAUA SING N N 40 K2Z CAS HAS SING N N 41 K2Z CAS HASA SING N N 42 K2Z CAE HAE SING N N 43 K2Z CAE HAEA SING N N 44 K2Z CAE HAEB SING N N 45 K2Z CAT HAT SING N N 46 K2Z CAT HATA SING N N 47 K2Z CAV HAV SING N N 48 K2Z CAV HAVA SING N N 49 K2Z CAR HAR SING N N 50 K2Z CAR HARA SING N N 51 K2Z CAP HAP SING N N 52 K2Z CAP HAPA SING N N 53 K2Z CAQ HAQ SING N N 54 K2Z CAQ HAQA SING N N 55 K2Z NAY HNAY SING N N 56 K2Z CBM HBM SING N N 57 K2Z OAI HOAI SING N N 58 K2Z CBJ HBJ SING N N 59 K2Z CAO HAO SING N N 60 K2Z CAO HAOA SING N N 61 K2Z CAA HAA SING N N 62 K2Z CAA HAAA SING N N 63 K2Z CAA HAAB SING N N 64 K2Z NBA HNBA SING N N 65 K2Z CA HA SING N N 66 K2Z CB HB SING N N 67 K2Z CB HBA SING N N 68 K2Z CG HG SING N N 69 K2Z CD2 HD2 SING N N 70 K2Z CD2 HD2A SING N N 71 K2Z CD2 HD2B SING N N 72 K2Z CD1 HD1 SING N N 73 K2Z CD1 HD1A SING N N 74 K2Z CD1 HD1B SING N N 75 K2Z N HN SING N N 76 K2Z CAW HAW SING N N 77 K2Z CAW HAWA SING N N 78 K2Z CAM HAM SING N N 79 K2Z CAK HAK SING N N 80 K2Z CAJ HAJ SING N N 81 K2Z CAL HAL SING N N 82 K2Z CAN HAN SING N N 83 # 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 K2Z SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCN2CCN(CC2)C)CC(C)C" K2Z SMILES_CANONICAL CACTVS 3.341 "CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCN2CCN(C)CC2" K2Z SMILES CACTVS 3.341 "CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCCCN2CCN(C)CC2" K2Z SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H]([C@@H](C(=O)NCCCN1CCN(CC1)C)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2" K2Z SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C(C(=O)NCCCN1CCN(CC1)C)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2" K2Z InChI InChI 1.03 "InChI=1S/C27H45N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-24,33H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22-,23-,24-/m0/s1" K2Z InChIKey InChI 1.03 SVPVAMXCDQANIT-HJOGWXRNSA-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 K2Z "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name)" K2Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-pentan-3-yl]amino]-4-methyl-1-oxo-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 K2Z "Create component" 2007-12-08 RCSB K2Z "Modify aromatic_flag" 2011-06-04 RCSB K2Z "Modify descriptor" 2011-06-04 RCSB #