data_O7J # _chem_comp.id O7J _chem_comp.name "N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-17 _chem_comp.pdbx_modified_date 2019-10-25 _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 386.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7J _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 6PBP _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 O7J O10 O1 O 0 1 N N N 63.324 39.750 22.633 1.678 2.467 3.175 O10 O7J 1 O7J C13 C1 C 0 1 N N S 66.919 40.309 20.874 2.629 0.846 -0.736 C13 O7J 2 O7J C14 C2 C 0 1 N N N 68.260 39.618 21.017 3.588 -0.271 -1.153 C14 O7J 3 O7J C16 C3 C 0 1 N N N 70.335 38.746 19.978 5.317 -1.853 -0.342 C16 O7J 4 O7J C02 C4 C 0 1 N N N 63.027 40.134 15.511 -4.101 1.822 -0.640 C02 O7J 5 O7J C04 C5 C 0 1 N N S 64.434 40.122 16.140 -3.547 0.450 -0.357 C04 O7J 6 O7J C06 C6 C 0 1 N N N 63.520 40.062 18.311 -1.267 0.903 0.319 C06 O7J 7 O7J C07 C7 C 0 1 N N N 63.532 39.420 19.696 -0.322 0.968 1.521 C07 O7J 8 O7J C08 C8 C 0 1 N N S 64.641 39.972 20.585 1.078 1.364 1.049 C08 O7J 9 O7J C09 C9 C 0 1 N N N 64.336 39.386 21.991 1.978 1.548 2.244 C09 O7J 10 O7J C15 C10 C 0 1 N N N 68.927 39.300 19.703 4.373 -0.753 0.069 C15 O7J 11 O7J C19 C11 C 0 1 N N N 67.106 41.652 20.170 1.946 1.404 -1.958 C19 O7J 12 O7J C22 C12 C 0 1 N N N 65.242 39.413 15.065 -4.694 -0.501 -0.009 C22 O7J 13 O7J C23 C13 C 0 1 Y N N 66.759 39.522 15.231 -4.155 -1.899 0.153 C23 O7J 14 O7J C24 C14 C 0 1 Y N N 67.440 40.059 16.298 -3.618 -2.428 1.269 C24 O7J 15 O7J C26 C15 C 0 1 Y N N 68.868 39.345 14.854 -3.561 -3.969 -0.241 C26 O7J 16 O7J N05 N1 N 0 1 N N N 64.472 39.429 17.422 -2.611 0.522 0.773 N05 O7J 17 O7J N12 N2 N 0 1 N N N 65.944 39.501 20.152 1.621 0.306 0.185 N12 O7J 18 O7J N25 N3 N 0 1 Y N N 68.742 39.934 16.036 -3.263 -3.693 0.999 N25 O7J 19 O7J N27 N4 N 0 1 Y N N 67.666 39.107 14.349 -4.124 -2.878 -0.804 N27 O7J 20 O7J O01 O2 O 0 1 N N N 62.320 39.109 15.615 -4.982 1.998 -1.637 O01 O7J 21 O7J O03 O3 O 0 1 N N N 62.576 41.133 14.906 -3.752 2.765 0.031 O03 O7J 22 O7J O11 O4 O 0 1 N N N 65.110 38.528 22.460 2.969 0.868 2.364 O11 O7J 23 O7J O17 O5 O 0 1 N N N 71.368 39.289 19.480 5.358 -2.215 -1.494 O17 O7J 24 O7J O18 O6 O 0 1 N N N 70.453 37.739 20.716 6.112 -2.431 0.572 O18 O7J 25 O7J O20 O7 O 0 1 N N N 66.961 41.734 18.923 0.742 1.357 -2.052 O20 O7J 26 O7J O21 O8 O 0 1 N N N 67.368 42.641 20.867 2.675 1.953 -2.943 O21 O7J 27 O7J H1 H1 H 0 1 N N N 63.286 39.280 23.458 2.285 2.548 3.923 H1 O7J 28 O7J H131 H2 H 0 0 N N N 66.532 40.510 21.884 3.189 1.638 -0.239 H131 O7J 29 O7J H141 H3 H 0 0 N N N 68.108 38.676 21.565 3.019 -1.102 -1.570 H141 O7J 30 O7J H142 H4 H 0 0 N N N 68.928 40.274 21.594 4.281 0.107 -1.905 H142 O7J 31 O7J H041 H5 H 0 0 N N N 64.793 41.156 16.250 -3.024 0.080 -1.239 H041 O7J 32 O7J H061 H6 H 0 0 N N N 63.777 41.127 18.409 -1.309 1.879 -0.163 H061 O7J 33 O7J H062 H7 H 0 0 N N N 62.512 39.966 17.882 -0.900 0.162 -0.391 H062 O7J 34 O7J H072 H8 H 0 0 N N N 62.563 39.610 20.181 -0.689 1.709 2.232 H072 O7J 35 O7J H071 H9 H 0 0 N N N 63.678 38.336 19.581 -0.281 -0.009 2.004 H071 O7J 36 O7J H081 H10 H 0 0 N N N 64.598 41.071 20.616 1.022 2.297 0.489 H081 O7J 37 O7J H151 H11 H 0 0 N N N 69.002 40.215 19.097 4.942 0.078 0.485 H151 O7J 38 O7J H152 H12 H 0 0 N N N 68.334 38.549 19.161 3.679 -1.131 0.820 H152 O7J 39 O7J H222 H13 H 0 0 N N N 64.972 39.847 14.091 -5.161 -0.181 0.922 H222 O7J 40 O7J H221 H14 H 0 0 N N N 64.971 38.347 15.080 -5.433 -0.487 -0.810 H221 O7J 41 O7J H241 H15 H 0 0 N N N 67.003 40.499 17.182 -3.493 -1.922 2.215 H241 O7J 42 O7J H261 H16 H 0 0 N N N 69.805 39.098 14.377 -3.389 -4.914 -0.735 H261 O7J 43 O7J H2 H17 H 0 1 N N N 64.227 38.468 17.294 -2.947 1.158 1.480 H2 O7J 44 O7J H121 H19 H 0 0 N N N 66.057 38.534 20.379 2.000 -0.450 0.735 H121 O7J 45 O7J H271 H22 H 0 0 N N N 67.474 38.689 13.461 -4.443 -2.800 -1.717 H271 O7J 46 O7J H5 H23 H 0 1 N N N 61.485 39.255 15.187 -5.309 2.897 -1.780 H5 O7J 47 O7J H6 H24 H 0 1 N N N 71.372 37.513 20.800 6.701 -3.132 0.261 H6 O7J 48 O7J H7 H25 H 0 1 N N N 67.432 43.411 20.314 2.192 2.297 -3.707 H7 O7J 49 # # 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 O7J N27 C26 SING Y N 1 O7J N27 C23 SING Y N 2 O7J C26 N25 DOUB Y N 3 O7J O03 C02 DOUB N N 4 O7J C22 C23 SING N N 5 O7J C22 C04 SING N N 6 O7J C23 C24 DOUB Y N 7 O7J C02 O01 SING N N 8 O7J C02 C04 SING N N 9 O7J N25 C24 SING Y N 10 O7J C04 N05 SING N N 11 O7J N05 C06 SING N N 12 O7J C06 C07 SING N N 13 O7J O20 C19 DOUB N N 14 O7J O17 C16 DOUB N N 15 O7J C07 C08 SING N N 16 O7J C15 C16 SING N N 17 O7J C15 C14 SING N N 18 O7J C16 O18 SING N N 19 O7J N12 C08 SING N N 20 O7J N12 C13 SING N N 21 O7J C19 O21 SING N N 22 O7J C19 C13 SING N N 23 O7J C08 C09 SING N N 24 O7J C13 C14 SING N N 25 O7J C09 O11 DOUB N N 26 O7J C09 O10 SING N N 27 O7J O10 H1 SING N N 28 O7J C13 H131 SING N N 29 O7J C14 H141 SING N N 30 O7J C14 H142 SING N N 31 O7J C04 H041 SING N N 32 O7J C06 H061 SING N N 33 O7J C06 H062 SING N N 34 O7J C07 H072 SING N N 35 O7J C07 H071 SING N N 36 O7J C08 H081 SING N N 37 O7J C15 H151 SING N N 38 O7J C15 H152 SING N N 39 O7J C22 H222 SING N N 40 O7J C22 H221 SING N N 41 O7J C24 H241 SING N N 42 O7J C26 H261 SING N N 43 O7J N05 H2 SING N N 44 O7J N12 H121 SING N N 45 O7J N27 H271 SING N N 46 O7J O01 H5 SING N N 47 O7J O18 H6 SING N N 48 O7J O21 H7 SING N N 49 # # 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 O7J SMILES ACDLabs 12.01 "OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O" O7J InChI InChI 1.03 "InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1" O7J InChIKey InChI 1.03 RLSXUJSGKUUKFH-DCAQKATOSA-N O7J SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O" O7J SMILES CACTVS 3.385 "OC(=O)CC[CH](N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O" O7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N[C@@H](CCC(=O)O)C(=O)O" O7J SMILES "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)NC(CCC(=O)O)C(=O)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 O7J "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid" O7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]pentanedioic 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 O7J "Create component" 2019-06-17 RCSB O7J "Initial release" 2019-10-30 RCSB ##