data_11W # _chem_comp.id 11W _chem_comp.name "(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C20 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms trans-GluAzo _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 367.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11W _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 4H8I _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 11W CAK CAK C 0 1 Y N N -0.271 -23.976 24.335 7.819 -1.194 0.315 CAK 11W 1 11W CAI CAI C 0 1 Y N N 0.761 -23.334 25.016 9.128 -0.830 0.552 CAI 11W 2 11W CAH CAH C 0 1 Y N N 1.645 -24.078 25.804 9.458 0.502 0.731 CAH 11W 3 11W CAJ CAJ C 0 1 Y N N 1.492 -25.459 25.925 8.479 1.478 0.674 CAJ 11W 4 11W CAL CAL C 0 1 Y N N 0.460 -26.104 25.246 7.166 1.130 0.437 CAL 11W 5 11W CAX CAX C 0 1 Y N N -0.416 -25.366 24.443 6.825 -0.213 0.255 CAX 11W 6 11W NAS NAS N 0 1 N N N -1.394 -25.989 23.787 5.526 -0.566 0.020 NAS 11W 7 11W NAT NAT N 0 1 N N N -2.156 -25.318 23.085 4.611 0.341 -0.035 NAT 11W 8 11W CAY CAY C 0 1 Y N N -3.174 -25.822 22.383 3.313 -0.011 -0.270 CAY 11W 9 11W CAP CAP C 0 1 Y N N -3.471 -27.201 22.378 2.320 0.973 -0.329 CAP 11W 10 11W CAN CAN C 0 1 Y N N -4.550 -27.675 21.621 1.022 0.619 -0.564 CAN 11W 11 11W CAO CAO C 0 1 Y N N -3.945 -24.919 21.644 2.976 -1.356 -0.457 CAO 11W 12 11W CAM CAM C 0 1 Y N N -5.017 -25.392 20.895 1.678 -1.708 -0.692 CAM 11W 13 11W CAW CAW C 0 1 Y N N -5.325 -26.760 20.878 0.686 -0.725 -0.745 CAW 11W 14 11W CAG CAG C 0 1 N N N -6.420 -27.179 20.105 -0.718 -1.106 -0.999 CAG 11W 15 11W CAF CAF C 0 1 N N N -6.765 -28.520 20.001 -1.660 -0.173 -1.049 CAF 11W 16 11W CD1 CD1 C 0 1 N N N -7.875 -28.992 19.286 -3.093 -0.562 -1.309 CD1 11W 17 11W CG CG C 0 1 N N R -8.125 -28.838 17.742 -3.980 -0.017 -0.188 CG 11W 18 11W CD2 CD2 C 0 1 N N N -9.672 -28.636 17.636 -3.964 1.490 -0.223 CD2 11W 19 11W OAE OAE O 0 1 N N N -10.134 -27.471 17.522 -3.309 2.068 -1.058 OAE 11W 20 11W OAC OAC O 0 1 N N N -10.361 -29.680 17.798 -4.676 2.190 0.674 OAC 11W 21 11W CB CB C 0 1 N N N -7.307 -27.774 16.972 -5.413 -0.516 -0.384 CB 11W 22 11W CA CA C 0 1 N N S -7.617 -27.925 15.478 -6.274 -0.074 0.802 CA 11W 23 11W C C C 0 1 N N N -7.152 -26.712 14.678 -7.709 -0.458 0.552 C 11W 24 11W OXT OXT O 0 1 N Y N -6.520 -26.924 13.626 -8.168 -1.449 1.068 OXT 11W 25 11W O O O 0 1 N N N -7.367 -25.588 15.161 -8.478 0.300 -0.246 O 11W 26 11W N N N 0 1 N N N -6.947 -29.143 14.978 -5.797 -0.733 2.025 N 11W 27 11W H1 H1 H 0 1 N N N -0.957 -23.405 23.726 7.564 -2.233 0.171 H1 11W 28 11W H2 H2 H 0 1 N N N 0.878 -22.263 24.936 9.898 -1.587 0.599 H2 11W 29 11W H3 H3 H 0 1 N N N 2.451 -23.580 26.322 10.485 0.781 0.917 H3 11W 30 11W H4 H4 H 0 1 N N N 2.171 -26.027 26.543 8.744 2.516 0.815 H4 11W 31 11W H5 H5 H 0 1 N N N 0.337 -27.173 25.340 6.403 1.893 0.393 H5 11W 32 11W H6 H6 H 0 1 N N N -2.869 -27.888 22.955 2.580 2.012 -0.188 H6 11W 33 11W H7 H7 H 0 1 N N N -4.786 -28.729 21.606 0.256 1.379 -0.610 H7 11W 34 11W H8 H8 H 0 1 N N N -3.710 -23.865 21.655 3.743 -2.116 -0.416 H8 11W 35 11W H9 H9 H 0 1 N N N -5.617 -24.700 20.322 1.417 -2.746 -0.837 H9 11W 36 11W H10 H10 H 0 1 N N N -7.008 -26.441 19.579 -0.978 -2.145 -1.144 H10 11W 37 11W H11 H11 H 0 1 N N N -6.140 -29.244 20.502 -1.401 0.865 -0.904 H11 11W 38 11W H12 H12 H 0 1 N N N -8.746 -28.521 19.765 -3.415 -0.146 -2.263 H12 11W 39 11W H13 H13 H 0 1 N N N -7.896 -30.076 19.473 -3.174 -1.649 -1.340 H13 11W 40 11W H14 H14 H 0 1 N N N -7.898 -29.812 17.285 -3.604 -0.362 0.775 H14 11W 41 11W H15 H15 H 0 1 N N N -11.283 -29.451 17.821 -4.635 3.154 0.612 H15 11W 42 11W H16 H16 H 0 1 N N N -6.232 -27.931 17.148 -5.821 -0.098 -1.304 H16 11W 43 11W H17 H17 H 0 1 N N N -7.591 -26.767 17.312 -5.414 -1.604 -0.448 H17 11W 44 11W H18 H18 H 0 1 N N N -8.705 -28.032 15.355 -6.202 1.007 0.920 H18 11W 45 11W H19 H19 H 0 1 N N N -6.976 -24.924 14.605 -9.392 0.013 -0.376 H19 11W 46 11W H20 H20 H 0 1 N N N -7.256 -29.934 15.506 -5.853 -1.737 1.941 H20 11W 47 11W H21 H21 H 0 1 N N N -7.175 -29.276 14.013 -4.857 -0.441 2.250 H21 11W 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 11W OXT C DOUB N N 1 11W C O SING N N 2 11W C CA SING N N 3 11W N CA SING N N 4 11W CA CB SING N N 5 11W CB CG SING N N 6 11W OAE CD2 DOUB N N 7 11W CD2 CG SING N N 8 11W CD2 OAC SING N N 9 11W CG CD1 SING N N 10 11W CD1 CAF SING N N 11 11W CAF CAG DOUB N E 12 11W CAG CAW SING N N 13 11W CAW CAM DOUB Y N 14 11W CAW CAN SING Y N 15 11W CAM CAO SING Y N 16 11W CAN CAP DOUB Y N 17 11W CAO CAY DOUB Y N 18 11W CAP CAY SING Y N 19 11W CAY NAT SING N N 20 11W NAT NAS DOUB N N 21 11W NAS CAX SING N N 22 11W CAK CAX DOUB Y N 23 11W CAK CAI SING Y N 24 11W CAX CAL SING Y N 25 11W CAI CAH DOUB Y N 26 11W CAL CAJ DOUB Y N 27 11W CAH CAJ SING Y N 28 11W CAK H1 SING N N 29 11W CAI H2 SING N N 30 11W CAH H3 SING N N 31 11W CAJ H4 SING N N 32 11W CAL H5 SING N N 33 11W CAP H6 SING N N 34 11W CAN H7 SING N N 35 11W CAO H8 SING N N 36 11W CAM H9 SING N N 37 11W CAG H10 SING N N 38 11W CAF H11 SING N N 39 11W CD1 H12 SING N N 40 11W CD1 H13 SING N N 41 11W CG H14 SING N N 42 11W OAC H15 SING N N 43 11W CB H16 SING N N 44 11W CB H17 SING N N 45 11W CA H18 SING N N 46 11W O H19 SING N N 47 11W N H20 SING N N 48 11W N H21 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 11W SMILES ACDLabs 12.01 "O=C(O)C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1)cc2" 11W InChI InChI 1.03 "InChI=1S/C20H21N3O4/c21-18(20(26)27)13-15(19(24)25)6-4-5-14-9-11-17(12-10-14)23-22-16-7-2-1-3-8-16/h1-5,7-12,15,18H,6,13,21H2,(H,24,25)(H,26,27)/b5-4+,23-22+/t15-,18+/m1/s1" 11W InChIKey InChI 1.03 MUSRDKYERZDIAD-MTDKYJNHSA-N 11W SMILES_CANONICAL CACTVS 3.370 "N[C@@H](C[C@@H](C\C=C\c1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O" 11W SMILES CACTVS 3.370 "N[CH](C[CH](CC=Cc1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O" 11W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C[C@H](C[C@@H](C(=O)O)N)C(=O)O" 11W SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N=Nc2ccc(cc2)C=CCC(CC(C(=O)O)N)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 11W "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid" 11W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4R)-2-azanyl-4-[(E)-3-[4-[(E)-phenyldiazenyl]phenyl]prop-2-enyl]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 11W "Create component" 2012-10-01 RCSB 11W "Initial release" 2013-09-25 RCSB 11W "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 11W _pdbx_chem_comp_synonyms.name trans-GluAzo _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##