data_J0J # _chem_comp.id J0J _chem_comp.name "D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 N5 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-21 _chem_comp.pdbx_modified_date 2013-07-12 _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 461.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0J _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 4bol _chem_comp.pdbx_subcomponent_list "DAL DGL API DAL" _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 J0J N03 N03 N 0 1 N N N 22.291 -3.797 -13.793 -6.702 2.216 1.720 N DAL 1 J0J C02 C02 C 0 1 N N R 23.406 -3.332 -14.478 -6.040 1.788 0.480 CA DAL 2 J0J C01 C01 C 0 1 N N N 23.130 -2.158 -15.331 -7.024 1.895 -0.687 CB DAL 3 J0J C04 C04 C 0 1 N N N 24.262 -4.322 -15.235 -5.581 0.360 0.622 C DAL 4 J0J O05 O05 O 0 1 N N N 25.103 -4.781 -14.554 -6.077 -0.355 1.466 O DAL 5 J0J N06 N06 N 0 1 N N N 24.230 -4.694 -16.609 -4.620 -0.123 -0.190 N DGL 6 J0J C07 C07 C 0 1 N N R 25.229 -5.516 -17.218 -4.174 -1.512 -0.052 CA DGL 7 J0J C30 C30 C 0 1 N N N 24.897 -6.831 -17.896 -5.089 -2.414 -0.839 C DGL 8 J0J O31 O31 O 0 1 N N N 23.927 -7.059 -18.562 -6.018 -1.944 -1.452 O DGL 9 J0J C08 C08 C 0 1 N N N 25.779 -4.580 -18.278 -2.746 -1.644 -0.585 CB DGL 10 J0J C09 C09 C 0 1 N N N 27.158 -4.846 -18.691 -1.796 -0.825 0.292 CG DGL 11 J0J C10 C10 C 0 1 N N N 27.552 -4.032 -19.915 -0.389 -0.956 -0.232 CD DGL 12 J0J O11 O11 O 0 1 N N N 26.827 -3.586 -20.689 -0.168 -1.636 -1.211 OE1 DGL 13 J0J O32 O32 O 0 1 N N N 25.675 -7.759 -17.837 -4.872 -3.738 -0.859 OXT DGL 14 J0J C22 C22 C 0 1 N N N 29.334 -4.000 -22.385 2.624 -1.687 0.441 C1 API 15 J0J C13 C13 C 0 1 N N S 29.459 -3.157 -21.138 1.990 -0.442 -0.124 C2 API 16 J0J C14 C14 C 0 1 N N N 30.935 -2.923 -20.903 2.807 0.781 0.297 C3 API 17 J0J C15 C15 C 0 1 N N N 31.685 -4.225 -20.783 2.237 2.031 -0.378 C4 API 18 J0J C16 C16 C 0 1 N N N 33.158 -3.949 -20.590 3.054 3.255 0.042 C5 API 19 J0J C17 C17 C 0 1 N N R 34.018 -5.177 -20.796 2.484 4.504 -0.633 C6 API 20 J0J C19 C19 C 0 1 N N N 33.795 -5.734 -22.183 3.361 5.689 -0.317 C7 API 21 J0J O23 O23 O 0 1 N N N 29.021 -5.142 -22.339 1.995 -2.399 1.196 O1 API 22 J0J O20 O20 O 0 1 N N N 34.106 -5.066 -23.171 3.037 6.466 0.549 O3 API 23 J0J O21 O21 O 0 1 N N N 33.308 -6.854 -22.317 4.501 5.881 -0.999 O4 API 24 J0J N12 N12 N 0 1 N N N 28.922 -3.848 -20.066 0.623 -0.315 0.386 N2 API 25 J0J N18 N18 N 0 1 N N N 33.718 -6.122 -19.790 1.125 4.754 -0.134 N6 API 26 J0J N24 N24 N 0 1 N N N 29.673 -3.371 -23.586 3.889 -2.010 0.108 N DAL 27 J0J C25 C25 C 0 1 N N R 29.678 -4.064 -24.828 4.505 -3.221 0.658 CA DAL 28 J0J C26 C26 C 0 1 N N N 31.104 -4.074 -25.302 5.102 -2.911 2.032 CB DAL 29 J0J C27 C27 C 0 1 N N N 28.799 -3.447 -25.899 5.596 -3.694 -0.268 C DAL 30 J0J O28 O28 O 0 1 N N N 29.167 -3.482 -27.084 5.834 -3.083 -1.283 O DAL 31 J0J O29 O29 O 0 1 N N N 27.739 -2.953 -25.578 6.302 -4.794 0.035 OXT DAL 32 J0J HN03 HN03 H 0 0 N N N 22.546 -4.588 -13.238 -7.504 1.637 1.919 H DAL 33 J0J HN0A HN0A H 0 0 N N N 21.939 -3.073 -13.200 -6.054 2.216 2.494 H2 DAL 34 J0J H02 H02 H 0 1 N N N 24.079 -2.945 -13.699 -5.179 2.429 0.288 HA DAL 35 J0J H01 H01 H 0 1 N N N 22.598 -2.481 -16.238 -7.885 1.254 -0.495 HB1 DAL 36 J0J H01A H01A H 0 0 N N N 24.079 -1.679 -15.613 -7.356 2.928 -0.789 HB2 DAL 37 J0J H01B H01B H 0 0 N N N 22.507 -1.440 -14.777 -6.533 1.578 -1.607 HB3 DAL 38 J0J HN06 HN06 H 0 0 N N N 23.474 -4.365 -17.174 -4.223 0.449 -0.865 H2 DGL 39 J0J H07 H07 H 0 1 N N N 26.030 -5.706 -16.488 -4.197 -1.798 0.999 HA DGL 40 J0J H08 H08 H 0 1 N N N 25.136 -4.658 -19.167 -2.446 -2.692 -0.564 HB2 DGL 41 J0J H08A H08A H 0 0 N N N 25.734 -3.555 -17.883 -2.704 -1.274 -1.609 HB3 DGL 42 J0J H09 H09 H 0 1 N N N 27.833 -4.590 -17.861 -2.096 0.223 0.272 HG2 DGL 43 J0J H09A H09A H 0 0 N N N 27.258 -5.915 -18.928 -1.837 -1.195 1.317 HG3 DGL 44 J0J HO32 HO32 H 0 0 N N N 25.339 -8.488 -18.346 -5.485 -4.276 -1.378 HXT DGL 45 J0J H13 H13 H 0 1 N N N 28.952 -2.193 -21.291 1.967 -0.508 -1.212 H2 API 46 J0J H14 H14 H 0 1 N N N 31.346 -2.350 -21.747 2.756 0.898 1.379 H31 API 47 J0J H14A H14A H 0 0 N N N 31.063 -2.349 -19.973 3.845 0.646 -0.006 H32 API 48 J0J H15 H15 H 0 1 N N N 31.303 -4.789 -19.919 2.288 1.914 -1.461 H41 API 49 J0J H15A H15A H 0 0 N N N 31.541 -4.816 -21.700 1.199 2.166 -0.076 H42 API 50 J0J H16 H16 H 0 1 N N N 33.468 -3.178 -21.311 3.003 3.371 1.125 H51 API 51 J0J H16A H16A H 0 0 N N N 33.315 -3.578 -19.566 4.092 3.120 -0.260 H52 API 52 J0J H17 H17 H 0 1 N N N 35.072 -4.875 -20.713 2.453 4.352 -1.712 H6 API 53 J0J HO21 HO21 H 0 0 N N N 33.236 -7.060 -23.242 5.030 6.655 -0.762 HO4 API 54 J0J HN12 HN12 H 0 0 N N N 29.540 -4.228 -19.377 0.445 0.229 1.169 HN22 API 55 J0J HN18 HN18 H 0 0 N N N 34.282 -6.937 -19.919 0.503 4.002 -0.389 HN61 API 56 J0J HN1A HN1A H 0 0 N N N 33.907 -5.724 -18.892 1.128 4.898 0.865 HN62 API 57 J0J HN24 HN24 H 0 0 N N N 29.920 -2.402 -23.572 4.392 -1.441 -0.495 H2 DAL 58 J0J H25 H25 H 0 1 N N N 29.355 -5.104 -24.672 3.749 -4.000 0.757 HA DAL 59 J0J H26 H26 H 0 1 N N N 31.456 -3.039 -25.426 5.560 -3.811 2.441 HB1 DAL 60 J0J H26A H26A H 0 0 N N N 31.733 -4.589 -24.561 5.857 -2.131 1.933 HB2 DAL 61 J0J H26B H26B H 0 0 N N N 31.167 -4.601 -26.265 4.312 -2.568 2.702 HB3 DAL 62 J0J HO29 HO29 H 0 0 N N N 27.293 -2.629 -26.352 6.992 -5.059 -0.590 HXT DAL 63 # 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 J0J H01B C01 SING N N 1 J0J C01 H01A SING N N 2 J0J C01 H01 SING N N 3 J0J C01 C02 SING N N 4 J0J C04 C02 SING N N 5 J0J C02 N03 SING N N 6 J0J C02 H02 SING N N 7 J0J N03 HN03 SING N N 8 J0J N03 HN0A SING N N 9 J0J N06 C04 SING N N 10 J0J C04 O05 DOUB N N 11 J0J C07 N06 SING N N 12 J0J HN06 N06 SING N N 13 J0J C08 C07 SING N N 14 J0J C30 C07 SING N N 15 J0J C07 H07 SING N N 16 J0J H08 C08 SING N N 17 J0J C09 C08 SING N N 18 J0J C08 H08A SING N N 19 J0J C10 C09 SING N N 20 J0J H09 C09 SING N N 21 J0J C09 H09A SING N N 22 J0J O11 C10 DOUB N N 23 J0J N12 C10 SING N N 24 J0J C13 N12 SING N N 25 J0J N12 HN12 SING N N 26 J0J C22 C13 SING N N 27 J0J H13 C13 SING N N 28 J0J C13 C14 SING N N 29 J0J H14 C14 SING N N 30 J0J C14 C15 SING N N 31 J0J C14 H14A SING N N 32 J0J H15 C15 SING N N 33 J0J C15 C16 SING N N 34 J0J C15 H15A SING N N 35 J0J H16 C16 SING N N 36 J0J C17 C16 SING N N 37 J0J C16 H16A SING N N 38 J0J C19 C17 SING N N 39 J0J C17 H17 SING N N 40 J0J C17 N18 SING N N 41 J0J HN18 N18 SING N N 42 J0J N18 HN1A SING N N 43 J0J O20 C19 DOUB N N 44 J0J O21 C19 SING N N 45 J0J O21 HO21 SING N N 46 J0J N24 C22 SING N N 47 J0J C22 O23 DOUB N N 48 J0J C25 N24 SING N N 49 J0J N24 HN24 SING N N 50 J0J C27 C25 SING N N 51 J0J C26 C25 SING N N 52 J0J C25 H25 SING N N 53 J0J H26B C26 SING N N 54 J0J H26 C26 SING N N 55 J0J C26 H26A SING N N 56 J0J O28 C27 DOUB N N 57 J0J C27 O29 SING N N 58 J0J O29 HO29 SING N N 59 J0J O31 C30 DOUB N N 60 J0J C30 O32 SING N N 61 J0J O32 HO32 SING N N 62 # 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 J0J SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O)N)C(N)C" J0J InChI InChI 1.03 "InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9-,10-,11+,12-/m1/s1" J0J InChIKey InChI 1.03 VFGFFQOPKZHQLZ-PZWNZHSQSA-N J0J SMILES_CANONICAL CACTVS 3.370 "C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O" J0J SMILES CACTVS 3.370 "C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(=O)N[CH](C)C(O)=O)C(O)=O" J0J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)N" J0J SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)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 J0J "SYSTEMATIC NAME" ACDLabs 12.01 "D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine" J0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,6S)-2-azanyl-6-[[(4R)-4-[[(2R)-2-azanylpropanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-7-[[(2R)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]heptanoic 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 J0J "Create component" 2013-05-21 EBI J0J "Modify subcomponent list" 2013-05-22 EBI J0J "Initial release" 2013-07-17 RCSB #