data_66C # _chem_comp.id 66C _chem_comp.name "4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-L-phenylalanine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C27 H26 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-03 _chem_comp.pdbx_modified_date 2023-11-03 _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 482.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 66C _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 5DY6 _chem_comp.pdbx_subcomponent_list ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 66C OBE OBE O 0 1 N N N N N N 17.857 122.884 -0.835 2.305 -0.398 -2.705 OBE 66C 1 66C CBD CBD C 0 1 N N N N N N 18.668 123.506 -1.507 3.069 -0.128 -1.802 CBD 66C 2 66C CF CF C 0 1 N N N N N N 19.582 124.475 -0.729 3.802 1.188 -1.803 CF 66C 3 66C CH CH C 0 1 N N N N N N 19.934 124.015 0.686 3.407 1.991 -3.043 CH 66C 4 66C NBH NBH N 0 1 N N N N N N 20.795 125.057 1.282 4.121 3.275 -3.044 NBH 66C 5 66C CAT CAT C 0 1 N N N N N N 17.589 122.775 -3.592 2.566 -2.287 -0.747 CAT 66C 6 66C NAU NAU N 0 1 N N N N N N 18.736 123.327 -2.870 3.257 -1.004 -0.795 NAU 66C 7 66C CAP CAP C 0 1 Y N N N N N 19.929 123.683 -3.557 4.128 -0.737 0.269 CAP 66C 8 66C CAO CAO C 0 1 Y N N N N N 20.890 122.760 -3.860 5.426 -1.231 0.242 CAO 66C 9 66C CAN CAN C 0 1 Y N N N N N 22.059 123.186 -4.494 6.266 -0.997 1.316 CAN 66C 10 66C CAS CAS C 0 1 Y N N N N N 22.299 124.529 -4.814 5.821 -0.279 2.412 CAS 66C 11 66C CAR CAR C 0 1 Y N N N N N 21.355 125.467 -4.485 4.536 0.230 2.439 CAR 66C 12 66C CAQ CAQ C 0 1 Y N N N N N 20.188 125.013 -3.889 3.697 0.014 1.349 CAQ 66C 13 66C CAY CAY C 0 1 Y N N N N N 19.159 125.968 -3.491 2.349 0.637 1.304 CAY 66C 14 66C N03 N03 N 0 1 Y N N N N N 19.358 126.938 -2.579 2.195 1.926 1.699 N03 66C 15 66C N02 N02 N 0 1 Y N N N N N 18.150 127.587 -2.396 0.979 2.290 1.549 N02 66C 16 66C CAV CAV C 0 1 Y N N N N N 17.053 123.576 -4.757 1.134 -2.152 -0.296 CAV 66C 17 66C CAZ CAZ C 0 1 Y N N N N N 16.407 122.811 -5.732 0.335 -3.224 -0.704 CAZ 66C 18 66C CBA CBA C 0 1 Y N N N N N 15.851 123.414 -6.859 -0.996 -3.310 -0.367 CBA 66C 19 66C CBB CBB C 0 1 Y N N N N N 15.922 124.798 -7.014 -1.559 -2.307 0.404 CBB 66C 20 66C CBC CBC C 0 1 Y N N N N N 16.549 125.566 -6.041 -0.789 -1.247 0.798 CBC 66C 21 66C CAW CAW C 0 1 Y N N N N N 17.117 124.980 -4.908 0.583 -1.134 0.438 CAW 66C 22 66C CAX CAX C 0 1 Y N N N N N 17.753 125.923 -3.928 1.148 0.140 0.916 CAX 66C 23 66C N01 N01 N 0 1 Y N N N N N 17.238 126.920 -3.212 0.258 1.212 1.041 N01 66C 24 66C CZ CZ C 0 1 Y N N N N N 15.976 127.347 -3.304 -1.105 1.203 0.716 CZ 66C 25 66C CE2 CE2 C 0 1 Y N N N N N 14.856 126.543 -3.212 -2.043 1.658 1.634 CE2 66C 26 66C CD2 CD2 C 0 1 Y N N N N N 13.587 127.084 -3.334 -3.385 1.648 1.310 CD2 66C 27 66C CE1 CE1 C 0 1 Y N N N N N 15.694 128.696 -3.527 -1.521 0.744 -0.527 CE1 66C 28 66C CD1 CD1 C 0 1 Y N N N N N 14.423 129.242 -3.657 -2.865 0.742 -0.847 CD1 66C 29 66C CG CG C 0 1 Y N N N N N 13.353 128.420 -3.576 -3.797 1.185 0.074 CG 66C 30 66C CB CB C 0 1 N N N N N N 11.964 128.965 -3.714 -5.262 1.181 -0.278 CB 66C 31 66C CA CA C 0 1 N N S Y N N 11.345 128.438 -4.997 -5.879 -0.159 0.125 CA 66C 32 66C N N N 0 1 N N N Y Y N 10.410 129.428 -5.487 -5.284 -1.235 -0.679 N 66C 33 66C C C C 0 1 N N N Y N Y 10.571 127.159 -4.694 -7.367 -0.119 -0.114 C 66C 34 66C O O O 0 1 N N N Y N Y 9.379 127.184 -4.373 -7.834 -0.628 -1.105 O 66C 35 66C H1 H1 H 0 1 N N N N N N 20.518 124.594 -1.295 3.539 1.751 -0.907 H1 66C 36 66C H24 H2 H 0 1 N N N N N N 19.071 125.447 -0.657 4.876 1.006 -1.815 H2 66C 37 66C H3 H3 H 0 1 N N N N N N 19.018 123.896 1.283 3.669 1.429 -3.939 H3 66C 38 66C H4 H4 H 0 1 N N N N N N 20.473 123.057 0.648 2.332 2.174 -3.031 H4 66C 39 66C H5 H5 H 0 1 N N N N N N 21.047 124.790 2.212 5.119 3.133 -2.990 H5 66C 40 66C H6 H6 H 0 1 N N N N N N 21.622 125.162 0.730 3.877 3.824 -3.854 H6 66C 41 66C H8 H8 H 0 1 N N N N N N 16.769 122.655 -2.868 2.582 -2.734 -1.741 H8 66C 42 66C H9 H9 H 0 1 N N N N N N 17.885 121.788 -3.978 3.092 -2.945 -0.056 H9 66C 43 66C H10 H10 H 0 1 N N N N N N 20.748 121.718 -3.613 5.776 -1.794 -0.610 H10 66C 44 66C H11 H11 H 0 1 N N N N N N 22.808 122.451 -4.748 7.276 -1.377 1.298 H11 66C 45 66C H12 H12 H 0 1 N N N N N N 23.212 124.820 -5.311 6.482 -0.116 3.252 H12 66C 46 66C H13 H13 H 0 1 N N N N N N 21.514 126.517 -4.682 4.188 0.789 3.295 H13 66C 47 66C H14 H14 H 0 1 N N N N N N 16.338 121.740 -5.611 0.775 -4.009 -1.301 H14 66C 48 66C H15 H15 H 0 1 N N N N N N 15.366 122.810 -7.611 -1.593 -4.146 -0.699 H15 66C 49 66C H16 H16 H 0 1 N N N N N N 15.492 125.270 -7.885 -2.599 -2.361 0.691 H16 66C 50 66C H17 H17 H 0 1 N N N N N N 16.598 126.638 -6.163 -1.238 -0.472 1.401 H17 66C 51 66C H18 H18 H 0 1 N N N N N N 14.971 125.483 -3.043 -1.722 2.019 2.600 H18 66C 52 66C H19 H19 H 0 1 N N N N N N 12.737 126.425 -3.234 -4.115 2.002 2.024 H19 66C 53 66C H20 H20 H 0 1 N N N N N N 16.533 129.371 -3.605 -0.794 0.390 -1.243 H20 66C 54 66C H21 H21 H 0 1 N N N N N N 14.293 130.302 -3.819 -3.189 0.381 -1.812 H21 66C 55 66C H22 H22 H 0 1 N N N N N N 12.002 130.064 -3.748 -5.766 1.988 0.254 H22 66C 56 66C H23 H23 H 0 1 N N N N N N 11.357 128.646 -2.854 -5.378 1.326 -1.352 H23 66C 57 66C HA H24 H 0 1 N N N Y N N 12.131 128.234 -5.739 -5.686 -0.346 1.181 H24 66C 58 66C H H25 H 0 1 N N N Y Y N 10.899 130.276 -5.692 -5.628 -2.137 -0.388 H25 66C 59 66C H2 H26 H 0 1 N Y N Y Y N 9.970 129.088 -6.318 -5.450 -1.085 -1.663 H26 66C 60 66C OXT O1 O 0 1 N Y N Y N Y 11.250 126.030 -4.830 -8.173 0.481 0.776 O1 66C 61 66C HXT H7 H 0 1 N Y N Y N Y 10.680 125.293 -4.645 -9.120 0.482 0.580 H7 66C 62 # 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 66C CBB CBA DOUB Y N 1 66C CBB CBC SING Y N 2 66C CBA CAZ SING Y N 3 66C CBC CAW DOUB Y N 4 66C CAZ CAV DOUB Y N 5 66C N CA SING N N 6 66C CA C SING N N 7 66C CA CB SING N N 8 66C CAW CAV SING Y N 9 66C CAW CAX SING N N 10 66C CAS CAN DOUB Y N 11 66C CAS CAR SING Y N 12 66C CAV CAT SING N N 13 66C C O DOUB N N 14 66C CAN CAO SING Y N 15 66C CAR CAQ DOUB Y N 16 66C CAX CAY DOUB Y N 17 66C CAX N01 SING Y N 18 66C CAQ CAP SING Y N 19 66C CAQ CAY SING N N 20 66C CAO CAP DOUB Y N 21 66C CB CG SING N N 22 66C CD1 CG DOUB Y N 23 66C CD1 CE1 SING Y N 24 66C CAT NAU SING N N 25 66C CG CD2 SING Y N 26 66C CAP NAU SING N N 27 66C CE1 CZ DOUB Y N 28 66C CAY N03 SING Y N 29 66C CD2 CE2 DOUB Y N 30 66C CZ CE2 SING Y N 31 66C CZ N01 SING N N 32 66C N01 N02 SING Y N 33 66C NAU CBD SING N N 34 66C N03 N02 DOUB Y N 35 66C CBD OBE DOUB N N 36 66C CBD CF SING N N 37 66C CF CH SING N N 38 66C CH NBH SING N N 39 66C CF H1 SING N N 40 66C CF H24 SING N N 41 66C CH H3 SING N N 42 66C CH H4 SING N N 43 66C NBH H5 SING N N 44 66C NBH H6 SING N N 45 66C CAT H8 SING N N 46 66C CAT H9 SING N N 47 66C CAO H10 SING N N 48 66C CAN H11 SING N N 49 66C CAS H12 SING N N 50 66C CAR H13 SING N N 51 66C CAZ H14 SING N N 52 66C CBA H15 SING N N 53 66C CBB H16 SING N N 54 66C CBC H17 SING N N 55 66C CE2 H18 SING N N 56 66C CD2 H19 SING N N 57 66C CE1 H20 SING N N 58 66C CD1 H21 SING N N 59 66C CB H22 SING N N 60 66C CB H23 SING N N 61 66C CA HA SING N N 62 66C N H SING N N 63 66C N H2 SING N N 64 66C C OXT SING N N 65 66C OXT HXT SING N N 66 # 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 66C SMILES ACDLabs 12.01 "O=C(CCN)N2Cc1ccccc1c4c(c3c2cccc3)nnn4c5ccc(cc5)CC(C(=O)O)N" 66C InChI InChI 1.03 "InChI=1S/C27H26N6O3/c28-14-13-24(34)32-16-18-5-1-2-6-20(18)26-25(21-7-3-4-8-23(21)32)30-31-33(26)19-11-9-17(10-12-19)15-22(29)27(35)36/h1-12,22H,13-16,28-29H2,(H,35,36)/t22-/m0/s1" 66C InChIKey InChI 1.03 LNMCNCFOHZPTDX-QFIPXVFZSA-N 66C SMILES_CANONICAL CACTVS 3.385 "NCCC(=O)N1Cc2ccccc2c3n(nnc3c4ccccc14)c5ccc(C[C@H](N)C(O)=O)cc5" 66C SMILES CACTVS 3.385 "NCCC(=O)N1Cc2ccccc2c3n(nnc3c4ccccc14)c5ccc(C[CH](N)C(O)=O)cc5" 66C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)c5ccc(cc5)C[C@@H](C(=O)O)N)C(=O)CCN" 66C SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)c5ccc(cc5)CC(C(=O)O)N)C(=O)CCN" # _pdbx_chem_comp_identifier.comp_id 66C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-L-phenylalanine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 66C "Create component" 2016-02-03 EBI 66C "Initial release" 2016-07-13 RCSB 66C "Modify backbone" 2023-11-03 PDBE #