data_3D0 # _chem_comp.id 3D0 _chem_comp.name "N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H45 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-28 _chem_comp.pdbx_modified_date 2015-05-08 _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 599.722 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3D0 _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 4U5S _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 3D0 CBM C1 C 0 1 Y N N 2.703 28.560 3.022 -6.845 0.758 -0.292 CBM 3D0 1 3D0 CBN C2 C 0 1 Y N N 3.532 29.577 2.535 -7.350 1.423 0.810 CBN 3D0 2 3D0 CBO C3 C 0 1 Y N N 4.923 29.520 2.769 -7.303 0.829 2.057 CBO 3D0 3 3D0 CBP C4 C 0 1 Y N N 5.467 28.431 3.482 -6.753 -0.431 2.203 CBP 3D0 4 3D0 CBQ C5 C 0 1 Y N N 4.616 27.426 3.952 -6.249 -1.096 1.101 CBQ 3D0 5 3D0 CBL C6 C 0 1 Y N N 3.226 27.473 3.723 -6.294 -0.502 -0.146 CBL 3D0 6 3D0 CBK C7 C 0 1 N N N 2.243 26.358 4.239 -5.749 -1.229 -1.349 CBK 3D0 7 3D0 CBG C8 C 0 1 N N R 2.309 26.181 5.778 -4.270 -0.882 -1.528 CBG 3D0 8 3D0 CBH C9 C 0 1 N N N 1.010 25.676 6.384 -3.757 -1.511 -2.797 CBH 3D0 9 3D0 OBJ O1 O 0 1 N N N 1.010 25.242 7.487 -2.843 -2.308 -2.753 OBJ 3D0 10 3D0 NBI N1 N 0 1 N N N -0.234 25.722 5.612 -4.313 -1.188 -3.982 NBI 3D0 11 3D0 NBE N2 N 0 1 N N N 2.706 27.495 6.266 -3.507 -1.394 -0.386 NBE 3D0 12 3D0 CBD C10 C 0 1 N N N 2.402 28.199 7.525 -2.337 -0.818 -0.046 CBD 3D0 13 3D0 OBF O2 O 0 1 N N N 1.698 27.766 8.391 -1.916 0.123 -0.684 OBF 3D0 14 3D0 CAZ C11 C 0 1 N N S 3.072 29.580 7.637 -1.552 -1.345 1.128 CAZ 3D0 15 3D0 CBA C12 C 0 1 N N S 4.601 29.425 7.700 -2.399 -1.238 2.397 CBA 3D0 16 3D0 CBB C13 C 0 1 N N N 5.019 28.070 8.301 -2.646 0.236 2.724 CBB 3D0 17 3D0 OBC O3 O 0 1 N N N 5.162 30.455 8.470 -1.709 -1.857 3.485 OBC 3D0 18 3D0 NAY N3 N 0 1 N N N 2.566 30.314 8.794 -0.325 -0.553 1.291 NAY 3D0 19 3D0 CAX C14 C 0 1 N N N 1.634 31.348 8.305 0.825 -1.420 1.582 CAX 3D0 20 3D0 CAG C15 C 0 1 N N S 1.209 32.257 9.471 2.053 -0.555 1.877 CAG 3D0 21 3D0 NAF N4 N 0 1 N N N 1.588 33.652 9.251 2.283 0.364 0.760 NAF 3D0 22 3D0 C C16 C 0 1 N N N 2.951 34.233 9.193 2.941 1.522 0.965 C 3D0 23 3D0 O O4 O 0 1 N N N 3.953 33.605 9.331 3.344 1.803 2.074 O 3D0 24 3D0 CA C17 C 0 1 N N R 2.979 35.744 8.974 3.177 2.468 -0.184 CA 3D0 25 3D0 N N5 N 0 1 N N N 2.032 36.153 9.997 4.278 3.376 0.148 N 3D0 26 3D0 CAB C18 C 0 1 N N N 2.413 37.057 11.082 4.183 4.185 1.222 CAB 3D0 27 3D0 OAQ O5 O 0 1 N N N 3.507 37.519 11.105 3.186 4.162 1.913 OAQ 3D0 28 3D0 CAA C19 C 0 1 N N N 1.391 37.423 12.174 5.315 5.119 1.564 CAA 3D0 29 3D0 CB C20 C 0 1 N N N 2.491 36.029 7.548 1.907 3.281 -0.445 CB 3D0 30 3D0 CG C21 C 0 1 N N N 2.009 37.490 7.321 2.105 4.150 -1.688 CG 3D0 31 3D0 CD C22 C 0 1 N N N 1.580 37.736 5.846 0.835 4.963 -1.949 CD 3D0 32 3D0 CE C23 C 0 1 N N N 0.758 39.043 5.679 1.032 5.833 -3.193 CE 3D0 33 3D0 NZ N6 N 0 1 N N N -0.010 39.050 4.425 -0.187 6.613 -3.443 NZ 3D0 34 3D0 CAH C24 C 0 1 N N N 1.780 31.771 10.811 3.278 -1.454 2.058 CAH 3D0 35 3D0 OAI O6 O 0 1 N N N 1.343 32.649 11.848 3.431 -2.288 0.908 OAI 3D0 36 3D0 CAJ C25 C 0 1 N N N -0.057 32.624 12.124 4.552 -3.171 0.975 CAJ 3D0 37 3D0 CAK C26 C 0 1 Y N N -0.399 31.287 12.836 4.617 -3.998 -0.284 CAK 3D0 38 3D0 CAL C27 C 0 1 Y N N 0.470 30.750 13.798 5.334 -3.549 -1.382 CAL 3D0 39 3D0 CAM C28 C 0 1 Y N N 0.116 29.544 14.403 5.365 -4.343 -2.519 CAM 3D0 40 3D0 CAN C29 C 0 1 Y N N -1.081 28.925 14.033 4.686 -5.547 -2.518 CAN 3D0 41 3D0 NAO N7 N 0 1 Y N N -1.886 29.461 13.115 4.014 -5.941 -1.455 NAO 3D0 42 3D0 CAP C30 C 0 1 Y N N -1.580 30.610 12.520 3.967 -5.215 -0.355 CAP 3D0 43 3D0 H1 H1 H 0 1 N N N 1.638 28.618 2.852 -6.885 1.220 -1.267 H1 3D0 44 3D0 H2 H2 H 0 1 N N N 3.109 30.403 1.982 -7.780 2.407 0.696 H2 3D0 45 3D0 H3 H3 H 0 1 N N N 5.567 30.306 2.404 -7.697 1.349 2.918 H3 3D0 46 3D0 H4 H4 H 0 1 N N N 6.530 28.374 3.663 -6.716 -0.895 3.177 H4 3D0 47 3D0 H5 H5 H 0 1 N N N 5.033 26.596 4.503 -5.818 -2.080 1.214 H5 3D0 48 3D0 H6 H6 H 0 1 N N N 1.216 26.635 3.959 -5.855 -2.304 -1.201 H6 3D0 49 3D0 H7 H7 H 0 1 N N N 2.509 25.403 3.761 -6.303 -0.928 -2.237 H7 3D0 50 3D0 H8 H8 H 0 1 N N N 3.104 25.455 6.004 -4.155 0.200 -1.586 H8 3D0 51 3D0 H9 H9 H 0 1 N N N -1.085 25.387 6.015 -5.043 -0.551 -4.017 H9 3D0 52 3D0 H10 H10 H 0 1 N N N -0.232 26.089 4.682 -3.982 -1.593 -4.799 H10 3D0 53 3D0 H11 H11 H 0 1 N N N 3.287 28.010 5.636 -3.844 -2.147 0.124 H11 3D0 54 3D0 H12 H12 H 0 1 N N N 2.829 30.146 6.725 -1.291 -2.388 0.952 H12 3D0 55 3D0 H13 H13 H 0 1 N N N 4.990 29.475 6.672 -3.354 -1.740 2.240 H13 3D0 56 3D0 H14 H14 H 0 1 N N N 6.117 28.003 8.327 -3.249 0.687 1.935 H14 3D0 57 3D0 H15 H15 H 0 1 N N N 4.623 27.985 9.323 -3.174 0.315 3.674 H15 3D0 58 3D0 H16 H16 H 0 1 N N N 4.616 27.255 7.682 -1.692 0.758 2.794 H16 3D0 59 3D0 H17 H17 H 0 1 N N N 6.106 30.349 8.502 -0.854 -1.454 3.689 H17 3D0 60 3D0 H18 H18 H 0 1 N N N 2.087 29.689 9.410 -0.151 0.016 0.476 H18 3D0 61 3D0 H20 H20 H 0 1 N N N 2.132 31.953 7.533 0.602 -2.041 2.450 H20 3D0 62 3D0 H21 H21 H 0 1 N N N 0.744 30.864 7.875 1.028 -2.057 0.721 H21 3D0 63 3D0 H22 H22 H 0 1 N N N 0.113 32.205 9.544 1.884 0.017 2.790 H22 3D0 64 3D0 H23 H23 H 0 1 N N N 0.833 34.295 9.124 1.961 0.140 -0.127 H23 3D0 65 3D0 H24 H24 H 0 1 N N N 3.985 36.155 9.142 3.434 1.898 -1.077 H24 3D0 66 3D0 H25 H25 H 0 1 N N N 1.094 35.807 9.958 5.075 3.394 -0.404 H25 3D0 67 3D0 H26 H26 H 0 1 N N N 1.851 38.122 12.888 5.165 6.073 1.060 H26 3D0 68 3D0 H27 H27 H 0 1 N N N 0.513 37.897 11.711 5.342 5.278 2.642 H27 3D0 69 3D0 H28 H28 H 0 1 N N N 1.078 36.511 12.704 6.259 4.680 1.238 H28 3D0 70 3D0 H29 H29 H 0 1 N N N 1.653 35.351 7.328 1.069 2.603 -0.605 H29 3D0 71 3D0 H30 H30 H 0 1 N N N 3.319 35.827 6.853 1.701 3.918 0.415 H30 3D0 72 3D0 H31 H31 H 0 1 N N N 2.829 38.178 7.572 2.943 4.828 -1.528 H31 3D0 73 3D0 H32 H32 H 0 1 N N N 1.150 37.687 7.979 2.312 3.513 -2.548 H32 3D0 74 3D0 H33 H33 H 0 1 N N N 0.966 36.887 5.510 -0.004 4.285 -2.109 H33 3D0 75 3D0 H34 H34 H 0 1 N N N 2.483 37.805 5.222 0.628 5.600 -1.089 H34 3D0 76 3D0 H35 H35 H 0 1 N N N 1.448 39.900 5.678 1.871 6.510 -3.032 H35 3D0 77 3D0 H36 H36 H 0 1 N N N 0.060 39.135 6.524 1.239 5.196 -4.052 H36 3D0 78 3D0 H37 H37 H 0 1 N N N -0.524 39.904 4.353 -0.082 7.196 -4.260 H37 3D0 79 3D0 H38 H38 H 0 1 N N N 0.617 38.973 3.650 -0.991 6.010 -3.531 H38 3D0 80 3D0 H40 H40 H 0 1 N N N 1.422 30.751 11.016 4.167 -0.836 2.180 H40 3D0 81 3D0 H41 H41 H 0 1 N N N 2.879 31.772 10.766 3.144 -2.077 2.943 H41 3D0 82 3D0 H42 H42 H 0 1 N N N -0.321 33.469 12.777 5.468 -2.588 1.074 H42 3D0 83 3D0 H43 H43 H 0 1 N N N -0.621 32.697 11.183 4.445 -3.829 1.837 H43 3D0 84 3D0 H44 H44 H 0 1 N N N 1.387 31.256 14.062 5.856 -2.604 -1.354 H44 3D0 85 3D0 H45 H45 H 0 1 N N N 0.758 29.095 15.147 5.914 -4.025 -3.393 H45 3D0 86 3D0 H46 H46 H 0 1 N N N -1.360 27.992 14.501 4.705 -6.171 -3.399 H46 3D0 87 3D0 H47 H47 H 0 1 N N N -2.252 31.025 11.784 3.410 -5.573 0.498 H47 3D0 88 # 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 3D0 CBN CBO DOUB Y N 1 3D0 CBN CBM SING Y N 2 3D0 CBO CBP SING Y N 3 3D0 CBM CBL DOUB Y N 4 3D0 CBP CBQ DOUB Y N 5 3D0 CBL CBQ SING Y N 6 3D0 CBL CBK SING N N 7 3D0 CBK CBG SING N N 8 3D0 NZ CE SING N N 9 3D0 NBI CBH SING N N 10 3D0 CE CD SING N N 11 3D0 CBG NBE SING N N 12 3D0 CBG CBH SING N N 13 3D0 CD CG SING N N 14 3D0 NBE CBD SING N N 15 3D0 CBH OBJ DOUB N N 16 3D0 CG CB SING N N 17 3D0 CBD CAZ SING N N 18 3D0 CBD OBF DOUB N N 19 3D0 CB CA SING N N 20 3D0 CAZ CBA SING N N 21 3D0 CAZ NAY SING N N 22 3D0 CBA CBB SING N N 23 3D0 CBA OBC SING N N 24 3D0 CAX NAY SING N N 25 3D0 CAX CAG SING N N 26 3D0 CA C SING N N 27 3D0 CA N SING N N 28 3D0 C NAF SING N N 29 3D0 C O DOUB N N 30 3D0 NAF CAG SING N N 31 3D0 CAG CAH SING N N 32 3D0 N CAB SING N N 33 3D0 CAH OAI SING N N 34 3D0 CAB OAQ DOUB N N 35 3D0 CAB CAA SING N N 36 3D0 OAI CAJ SING N N 37 3D0 CAJ CAK SING N N 38 3D0 CAP CAK DOUB Y N 39 3D0 CAP NAO SING Y N 40 3D0 CAK CAL SING Y N 41 3D0 NAO CAN DOUB Y N 42 3D0 CAL CAM DOUB Y N 43 3D0 CAN CAM SING Y N 44 3D0 CBM H1 SING N N 45 3D0 CBN H2 SING N N 46 3D0 CBO H3 SING N N 47 3D0 CBP H4 SING N N 48 3D0 CBQ H5 SING N N 49 3D0 CBK H6 SING N N 50 3D0 CBK H7 SING N N 51 3D0 CBG H8 SING N N 52 3D0 NBI H9 SING N N 53 3D0 NBI H10 SING N N 54 3D0 NBE H11 SING N N 55 3D0 CAZ H12 SING N N 56 3D0 CBA H13 SING N N 57 3D0 CBB H14 SING N N 58 3D0 CBB H15 SING N N 59 3D0 CBB H16 SING N N 60 3D0 OBC H17 SING N N 61 3D0 NAY H18 SING N N 62 3D0 CAX H20 SING N N 63 3D0 CAX H21 SING N N 64 3D0 CAG H22 SING N N 65 3D0 NAF H23 SING N N 66 3D0 CA H24 SING N N 67 3D0 N H25 SING N N 68 3D0 CAA H26 SING N N 69 3D0 CAA H27 SING N N 70 3D0 CAA H28 SING N N 71 3D0 CB H29 SING N N 72 3D0 CB H30 SING N N 73 3D0 CG H31 SING N N 74 3D0 CG H32 SING N N 75 3D0 CD H33 SING N N 76 3D0 CD H34 SING N N 77 3D0 CE H35 SING N N 78 3D0 CE H36 SING N N 79 3D0 NZ H37 SING N N 80 3D0 NZ H38 SING N N 81 3D0 CAH H40 SING N N 82 3D0 CAH H41 SING N N 83 3D0 CAJ H42 SING N N 84 3D0 CAJ H43 SING N N 85 3D0 CAL H44 SING N N 86 3D0 CAM H45 SING N N 87 3D0 CAN H46 SING N N 88 3D0 CAP H47 SING N N 89 # 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 3D0 SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C)CCCCN)COCc1cccnc1)C(O)C)Cc2ccccc2" 3D0 InChI InChI 1.03 ;InChI=1S/C30H45N7O6/c1-20(38)27(30(42)37-26(28(32)40)15-22-9-4-3-5-10-22)34-17-24(19-43-18-23-11-8-14-33-16-23)36-29(41)25(35-21(2)39)12-6-7-13-31/h3-5,8-11,14,16,20,24-27,34,38H,6-7,12-13,15,17-19,31H2,1-2H3,(H2,32,40)(H,35,39)(H,36,41)(H,37,42)/t20-,24-,25+,26+,27-/m0/s1 ; 3D0 InChIKey InChI 1.03 ONESZEKAUJQLFI-AMDJRULPSA-N 3D0 SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)[C@H](NC[C@@H](COCc1cccnc1)NC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O" 3D0 SMILES CACTVS 3.385 "C[CH](O)[CH](NC[CH](COCc1cccnc1)NC(=O)[CH](CCCCN)NC(C)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O" 3D0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]([C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N)NC[C@@H](COCc2cccnc2)NC(=O)[C@@H](CCCCN)NC(=O)C)O" 3D0 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(C(=O)NC(Cc1ccccc1)C(=O)N)NCC(COCc2cccnc2)NC(=O)C(CCCCN)NC(=O)C)O" # 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 3D0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide" 3D0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-acetamido-6-azanyl-N-[(2S)-1-[[(2S,3S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-(pyridin-3-ylmethoxy)propan-2-yl]hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3D0 "Create component" 2014-07-28 EBI 3D0 "Modify descriptor" 2014-09-05 RCSB 3D0 "Initial release" 2015-05-13 RCSB #