data_621 # _chem_comp.id 621 _chem_comp.name "N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-02 _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 331.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 621 _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 3PA8 _chem_comp.pdbx_subcomponent_list "ACE GLY SER LEX" _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 621 CAT CAT C 0 1 N N N 21.587 7.396 40.385 6.456 0.324 0.109 C ACE 1 621 OAV OAV O 0 1 N N N 22.261 6.401 40.649 6.554 0.800 1.220 O ACE 2 621 CAU CAU C 0 1 N N N 22.195 8.798 40.444 7.682 0.162 -0.752 CH3 ACE 3 621 NAS NAS N 0 1 N N N 20.305 7.353 40.032 5.251 -0.061 -0.356 N GLY 4 621 CAQ CAQ C 0 1 N N N 19.568 6.086 39.927 4.059 0.096 0.482 CA GLY 5 621 CAP CAP C 0 1 N N N 19.798 5.475 38.543 2.851 -0.407 -0.266 C GLY 6 621 OAR OAR O 0 1 N N N 20.293 6.137 37.632 2.973 -0.853 -1.387 O GLY 7 621 NAM NAM N 0 1 N N N 19.426 4.204 38.421 1.634 -0.362 0.312 N SER 8 621 CAK CAK C 0 1 N N S 19.578 3.465 37.159 0.459 -0.851 -0.414 CA SER 9 621 CAJ CAJ C 0 1 N N N 18.532 3.952 36.154 -0.777 -0.171 0.116 C SER 10 621 OAL OAL O 0 1 N N N 17.392 4.241 36.515 -0.686 0.641 1.011 O SER 11 621 CAN CAN C 0 1 N N N 19.383 1.970 37.416 0.333 -2.363 -0.220 CB SER 12 621 OAO OAO O 0 1 N N N 20.041 1.220 36.391 0.072 -2.647 1.156 OG SER 13 621 C C C 0 1 N N N 17.408 3.266 33.157 -4.388 -0.680 -0.148 C LEX 14 621 N N N 0 1 N N N 18.956 4.030 34.896 -1.984 -0.467 -0.406 N LEX 15 621 O O O 0 1 N N N 16.469 3.416 32.376 -4.312 -1.596 -0.931 O LEX 16 621 CA CA C 0 1 N N S 18.078 4.479 33.805 -3.186 0.193 0.108 CA LEX 17 621 CB CB C 0 1 N N N 18.907 5.224 32.757 -3.373 1.537 -0.599 CB LEX 18 621 CG CG C 0 1 N N N 18.403 6.664 32.636 -2.213 2.468 -0.238 CG LEX 19 621 CAC CAC C 0 1 N N N 17.919 1.863 33.493 -5.685 -0.405 0.569 CAC LEX 20 621 CD1 CD1 C 0 1 N N N 17.404 6.990 33.748 -2.332 3.765 -1.041 CD1 LEX 21 621 CD2 CD2 C 0 1 N N N 19.569 7.654 32.639 -2.262 2.788 1.257 CD2 LEX 22 621 OXT OXT O 0 1 N Y N 18.713 1.373 32.409 -6.666 -1.362 0.161 OXT LEX 23 621 HAU HAU H 0 1 N N N 23.252 8.728 40.742 7.400 -0.279 -1.708 H1 ACE 24 621 HAUA HAUA H 0 0 N N N 22.124 9.270 39.453 8.137 1.138 -0.923 H2 ACE 25 621 HAUB HAUB H 0 0 N N N 21.646 9.405 41.180 8.397 -0.488 -0.248 H3 ACE 26 621 HNAS HNAS H 0 0 N N N 19.828 8.209 39.832 5.173 -0.442 -1.244 H GLY 27 621 HAQ HAQ H 0 1 N N N 18.494 6.274 40.071 3.923 1.149 0.726 HA2 GLY 28 621 HAQA HAQA H 0 0 N N N 19.925 5.389 40.699 4.182 -0.477 1.401 HA3 GLY 29 621 HNAM HNAM H 0 0 N N N 19.031 3.737 39.212 1.536 -0.005 1.209 H SER 30 621 HAK HAK H 0 1 N N N 20.585 3.638 36.752 0.570 -0.628 -1.475 HA SER 31 621 HAN HAN H 0 1 N N N 19.811 1.707 38.395 -0.487 -2.740 -0.831 HB2 SER 32 621 HANA HANA H 0 0 N N N 18.309 1.734 37.410 1.262 -2.847 -0.521 HB3 SER 33 621 HOAO HOAO H 0 0 N N N 19.920 0.291 36.550 -0.020 -3.589 1.352 HG SER 34 621 HN HN H 0 1 N N N 19.900 3.776 34.686 -2.057 -1.117 -1.123 HN LEX 35 621 HA HA H 0 1 N N N 17.307 5.152 34.209 -3.079 0.359 1.180 HA LEX 36 621 HB HB H 0 1 N N N 19.964 5.230 33.062 -3.391 1.381 -1.678 HB LEX 37 621 HBA HBA H 0 1 N N N 18.809 4.718 31.785 -4.313 1.988 -0.281 HBA LEX 38 621 HG HG H 0 1 N N N 17.880 6.760 31.673 -1.268 1.980 -0.475 HG LEX 39 621 HAC HAC H 0 1 N N N 18.531 1.904 34.406 -6.031 0.598 0.322 HAC LEX 40 621 HACA HACA H 0 0 N N N 17.064 1.190 33.655 -5.529 -0.481 1.645 HACA LEX 41 621 HD1 HD1 H 0 1 N N N 17.058 8.028 33.638 -3.278 4.254 -0.805 HD1 LEX 42 621 HD1A HD1A H 0 0 N N N 16.544 6.308 33.679 -1.506 4.429 -0.784 HD1A LEX 43 621 HD1B HD1B H 0 0 N N N 17.892 6.868 34.726 -2.297 3.538 -2.106 HD1B LEX 44 621 HD2 HD2 H 0 1 N N N 19.180 8.679 32.551 -3.208 3.276 1.494 HD2 LEX 45 621 HD2A HD2A H 0 0 N N N 20.132 7.555 33.579 -2.178 1.864 1.829 HD2A LEX 46 621 HD2B HD2B H 0 0 N N N 20.234 7.440 31.789 -1.436 3.451 1.514 HD2B LEX 47 621 HXT HXT H 0 1 N Y N 19.031 0.502 32.617 -7.528 -1.245 0.584 HXT LEX 48 # 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 621 C CAC SING N N 1 621 C CA SING N N 2 621 N CAJ SING N N 3 621 N HN SING N N 4 621 O C DOUB N N 5 621 CA N SING N N 6 621 CA HA SING N N 7 621 CB CA SING N N 8 621 CB HB SING N N 9 621 CB HBA SING N N 10 621 CG CB SING N N 11 621 CG CD2 SING N N 12 621 CG CD1 SING N N 13 621 CG HG SING N N 14 621 CAC HAC SING N N 15 621 CAC OXT SING N N 16 621 CAC HACA SING N N 17 621 CAJ OAL DOUB N N 18 621 CAJ CAK SING N N 19 621 CAK CAN SING N N 20 621 CAK NAM SING N N 21 621 CAK HAK SING N N 22 621 NAM CAP SING N N 23 621 NAM HNAM SING N N 24 621 CAN HAN SING N N 25 621 CAN HANA SING N N 26 621 OAO CAN SING N N 27 621 OAO HOAO SING N N 28 621 CAP CAQ SING N N 29 621 CAQ NAS SING N N 30 621 CAQ HAQ SING N N 31 621 CAQ HAQA SING N N 32 621 OAR CAP DOUB N N 33 621 NAS CAT SING N N 34 621 NAS HNAS SING N N 35 621 CAT CAU SING N N 36 621 CAT OAV DOUB N N 37 621 CAU HAU SING N N 38 621 CAU HAUA SING N N 39 621 CAU HAUB SING N N 40 621 CD1 HD1 SING N N 41 621 CD1 HD1A SING N N 42 621 CD1 HD1B SING N N 43 621 CD2 HD2 SING N N 44 621 CD2 HD2A SING N N 45 621 CD2 HD2B SING N N 46 621 OXT HXT SING N N 47 # 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 621 SMILES ACDLabs 12.01 "O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO" 621 SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)CO" 621 SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)[CH](CO)NC(=O)CNC(C)=O)C(=O)CO" 621 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H](C(=O)CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)C" 621 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(=O)CO)NC(=O)C(CO)NC(=O)CNC(=O)C" 621 InChI InChI 1.03 "InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1" 621 InChIKey InChI 1.03 XARLKHLSACMNTN-QWRGUYRKSA-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 621 "SYSTEMATIC NAME" ACDLabs 12.01 "N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide" 621 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-(2-acetamidoethanoylamino)-3-hydroxy-N-[(3S)-1-hydroxy-5-methyl-2-oxo-hexan-3-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 621 "Create component" 2010-12-02 RCSB 621 "Modify descriptor" 2011-06-04 RCSB #