data_3KS # _chem_comp.id 3KS _chem_comp.name "N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-D-glutamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H28 N4 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-08 _chem_comp.pdbx_modified_date 2014-12-19 _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 432.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4WCN _chem_comp.pdbx_subcomponent_list "ACT ALA FGA API" _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 3KS C15 C1 C 0 1 N N N -3.383 19.352 -7.860 -5.830 3.365 0.440 C ACT 1 3KS O8 O1 O 0 1 N N N -3.227 19.360 -9.083 -5.588 3.887 -0.628 O ACT 2 3KS C16 C2 C 0 1 N N N -4.455 20.218 -7.238 -6.886 3.950 1.342 CH3 ACT 3 3KS N3 N1 N 0 1 N N N -2.570 18.543 -6.986 -5.158 2.259 0.817 N ALA 4 3KS C1 C3 C 0 1 N N S -1.532 17.676 -7.459 -4.132 1.691 -0.061 CA ALA 5 3KS C2 C5 C 0 1 N N N -0.508 18.410 -8.367 -3.976 0.221 0.235 C ALA 6 3KS O7 O2 O 0 1 N N N -0.576 18.268 -9.583 -4.655 -0.300 1.094 O ALA 7 3KS C C4 C 0 1 N N N -2.131 16.529 -8.221 -2.801 2.404 0.183 CB ALA 8 3KS N N2 N 0 1 N N N 0.560 19.236 -7.822 -3.081 -0.513 -0.455 N FGA 9 3KS C3 C6 C 0 1 N N R 0.702 19.478 -6.426 -2.930 -1.942 -0.168 CA FGA 10 3KS C4 C7 C 0 1 N N N 2.135 19.597 -5.924 -3.956 -2.723 -0.948 C FGA 11 3KS O1 O3 O 0 1 N N N 3.029 20.151 -6.610 -4.734 -2.146 -1.669 O FGA 12 3KS C5 C8 C 0 1 N N N 0.034 20.813 -6.213 -1.526 -2.397 -0.573 CB FGA 13 3KS C6 C9 C 0 1 N N N 0.374 21.856 -7.269 -0.489 -1.695 0.305 CG FGA 14 3KS C7 C10 C 0 1 N N N -0.271 23.188 -6.883 0.893 -2.144 -0.094 CD FGA 15 3KS O6 O5 O 0 1 N N N -1.062 23.196 -5.963 1.035 -2.946 -0.992 OE1 FGA 16 3KS O O4 O 0 1 N N N 2.453 19.169 -4.766 -4.005 -4.060 -0.841 OXT FGA 17 3KS C9 C12 C 0 1 N N N -2.075 25.448 -7.415 3.654 -3.373 0.875 C1 API 18 3KS C8 C11 C 0 1 N N S -0.619 25.640 -7.169 3.316 -2.090 0.160 C2 API 19 3KS C10 C13 C 0 1 N N N -0.053 26.784 -8.010 4.332 -1.011 0.541 C3 API 20 3KS C11 C14 C 0 1 N N N -0.840 28.103 -7.906 4.065 0.253 -0.278 C4 API 21 3KS C12 C15 C 0 1 N N N -0.094 29.270 -8.573 5.081 1.332 0.103 C5 API 22 3KS C13 C16 C 0 1 N N R -0.873 30.565 -8.664 4.814 2.596 -0.716 C6 API 23 3KS C14 C17 C 0 1 N N N -1.372 30.901 -7.278 5.887 3.615 -0.432 C7 API 24 3KS O3 O6 O 0 1 N N N -2.415 24.691 -8.338 2.854 -3.872 1.630 O1 API 25 3KS O2 O7 O 0 1 N N N -2.975 25.979 -6.723 4.843 -3.961 0.672 O2 API 26 3KS O5 O8 O 0 1 N N N -2.573 31.131 -7.082 5.672 4.520 0.340 O3 API 27 3KS O4 O9 O 0 1 N N N -0.521 30.971 -6.350 7.082 3.518 -1.035 O4 API 28 3KS N1 N3 N 0 1 N N N 0.044 24.411 -7.565 1.973 -1.654 0.548 N2 API 29 3KS N2 N4 N 0 1 N N N -1.973 30.545 -9.579 3.503 3.150 -0.349 N6 API 30 3KS H161 H3 H 0 0 N N N -3.992 20.928 -6.537 -7.649 4.441 0.738 H1 ACT 31 3KS H162 H2 H 0 0 N N N -5.171 19.583 -6.696 -7.345 3.153 1.928 H2 ACT 32 3KS H163 H1 H 0 0 N N N -4.982 20.774 -8.028 -6.429 4.677 2.013 H3 ACT 33 3KS H31 H4 H 0 1 N N N -2.739 18.589 -6.001 -5.355 1.839 1.669 H2 ALA 34 3KS H11 H5 H 0 1 N N N -0.982 17.268 -6.598 -4.430 1.823 -1.101 HA ALA 35 3KS HC1 H6 H 0 1 N N N -2.858 16.004 -7.583 -2.914 3.467 -0.031 HB1 ALA 36 3KS HC2 H7 H 0 1 N N N -2.639 16.911 -9.119 -2.503 2.273 1.224 HB2 ALA 37 3KS HC3 H8 H 0 1 N N N -1.335 15.832 -8.520 -2.037 1.982 -0.470 HB3 ALA 38 3KS HN1 H9 H 0 1 N N N 1.218 19.649 -8.452 -2.538 -0.097 -1.142 H2 FGA 39 3KS H32 H10 H 0 1 N N N 0.176 18.708 -5.843 -3.074 -2.115 0.898 HA FGA 40 3KS H51 H12 H 0 1 N N N 0.344 21.201 -5.232 -1.442 -3.476 -0.443 HB2 FGA 41 3KS H52 H13 H 0 1 N N N -1.055 20.659 -6.219 -1.349 -2.143 -1.618 HB3 FGA 42 3KS H61 H15 H 0 1 N N N 1.466 21.979 -7.328 -0.572 -0.617 0.175 HG2 FGA 43 3KS H62 H14 H 0 1 N N N -0.011 21.530 -8.246 -0.666 -1.950 1.350 HG3 FGA 44 3KS H1 H11 H 0 1 N N N 3.371 19.351 -4.602 -4.681 -4.517 -1.360 HXT FGA 45 3KS H81 H17 H 0 1 N N N -0.442 25.847 -6.103 3.348 -2.255 -0.917 H2 API 46 3KS H101 H19 H 0 0 N N N -0.051 26.467 -9.063 4.239 -0.783 1.602 H31 API 47 3KS H102 H20 H 0 0 N N N 0.980 26.973 -7.682 5.340 -1.372 0.334 H32 API 48 3KS H111 H21 H 0 0 N N N -0.996 28.341 -6.843 4.158 0.025 -1.340 H41 API 49 3KS H112 H22 H 0 0 N N N -1.815 27.975 -8.400 3.057 0.614 -0.071 H42 API 50 3KS H121 H23 H 0 0 N N N 0.175 28.962 -9.594 4.988 1.560 1.165 H51 API 51 3KS H122 H24 H 0 0 N N N 0.822 29.464 -7.995 6.089 0.971 -0.104 H52 API 52 3KS H131 H25 H 0 0 N N N -0.173 31.356 -8.969 4.819 2.349 -1.778 H6 API 53 3KS H2 H18 H 0 1 N N N -3.826 25.697 -7.038 5.014 -4.783 1.152 HO2 API 54 3KS H4 H29 H 0 1 N N N -0.954 31.215 -5.540 7.739 4.195 -0.821 HO4 API 55 3KS H12 H16 H 0 1 N N N 0.715 24.416 -8.307 1.860 -1.012 1.266 HN22 API 56 3KS H21 H27 H 0 1 N N N -1.637 30.347 -10.500 3.473 3.387 0.632 HN61 API 57 3KS H22 H26 H 0 1 N N N -2.427 31.436 -9.574 3.275 3.948 -0.921 HN62 API 58 # 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 3KS O7 C2 DOUB N N 1 3KS N2 C13 SING N N 2 3KS O8 C15 DOUB N N 3 3KS C13 C12 SING N N 4 3KS C13 C14 SING N N 5 3KS C12 C11 SING N N 6 3KS C2 N SING N N 7 3KS C2 C1 SING N N 8 3KS O3 C9 DOUB N N 9 3KS C C1 SING N N 10 3KS C10 C11 SING N N 11 3KS C10 C8 SING N N 12 3KS C15 C16 SING N N 13 3KS C15 N3 SING N N 14 3KS N C3 SING N N 15 3KS N1 C8 SING N N 16 3KS N1 C7 SING N N 17 3KS C1 N3 SING N N 18 3KS C9 C8 SING N N 19 3KS C9 O2 SING N N 20 3KS C14 O5 DOUB N N 21 3KS C14 O4 SING N N 22 3KS C6 C7 SING N N 23 3KS C6 C5 SING N N 24 3KS C7 O6 DOUB N N 25 3KS O1 C4 DOUB N N 26 3KS C3 C5 SING N N 27 3KS C3 C4 SING N N 28 3KS C4 O SING N N 29 3KS C16 H163 SING N N 30 3KS C16 H162 SING N N 31 3KS C16 H161 SING N N 32 3KS N3 H31 SING N N 33 3KS C1 H11 SING N N 34 3KS C HC1 SING N N 35 3KS C HC2 SING N N 36 3KS C HC3 SING N N 37 3KS N HN1 SING N N 38 3KS C3 H32 SING N N 39 3KS O H1 SING N N 40 3KS C5 H51 SING N N 41 3KS C5 H52 SING N N 42 3KS C6 H62 SING N N 43 3KS C6 H61 SING N N 44 3KS N1 H12 SING N N 45 3KS C8 H81 SING N N 46 3KS O2 H2 SING N N 47 3KS C10 H101 SING N N 48 3KS C10 H102 SING N N 49 3KS C11 H111 SING N N 50 3KS C11 H112 SING N N 51 3KS C12 H121 SING N N 52 3KS C12 H122 SING N N 53 3KS C13 H131 SING N N 54 3KS N2 H22 SING N N 55 3KS N2 H21 SING N N 56 3KS O4 H4 SING N N 57 # 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 3KS SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CCCC(C(=O)O)N)CCC(C(=O)O)NC(=O)C(NC(=O)C)C" 3KS InChI InChI 1.03 "InChI=1S/C17H28N4O9/c1-8(19-9(2)22)14(24)21-12(17(29)30)6-7-13(23)20-11(16(27)28)5-3-4-10(18)15(25)26/h8,10-12H,3-7,18H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)(H,27,28)(H,29,30)/t8-,10+,11-,12+/m0/s1" 3KS InChIKey InChI 1.03 TWGWYWBHDIWICS-ZDDJMSTPSA-N 3KS SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O" 3KS SMILES CACTVS 3.385 "C[CH](NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O" 3KS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C" 3KS SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C" # 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 3KS "SYSTEMATIC NAME" ACDLabs 12.01 "N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-D-glutamine" 3KS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,6R)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-azanyl-heptanedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3KS "Create component" 2014-09-08 RCSB 3KS "Initial release" 2014-12-24 RCSB #