data_0DB # _chem_comp.id 0DB _chem_comp.name "N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CCT _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-12 _chem_comp.pdbx_modified_date 2021-03-01 _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 476.564 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0DB _chem_comp.pdbx_model_coordinates_details "not provided" _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 1THL _chem_comp.pdbx_subcomponent_list "CLT CCM TRP" _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 0DB CA C1 C 0 1 N N R 35.866 41.206 -5.497 2.051 -1.235 -1.389 CA CLT 1 0DB CB1 C2 C 0 1 N N N 34.653 40.561 -6.164 2.926 -0.794 -0.213 CB1 CLT 2 0DB CG C3 C 0 1 N N N 35.012 39.303 -6.823 4.049 0.110 -0.725 CG CLT 3 0DB CD C4 C 0 1 Y N N 33.840 38.610 -7.443 4.911 0.545 0.432 CD CLT 4 0DB CE1 C5 C 0 1 Y N N 33.691 38.709 -8.821 6.005 -0.214 0.803 CE1 CLT 5 0DB CE2 C6 C 0 1 Y N N 33.035 37.713 -6.733 4.610 1.706 1.120 CE2 CLT 6 0DB CZ1 C7 C 0 1 Y N N 32.685 38.030 -9.488 6.795 0.184 1.865 CZ1 CLT 7 0DB CZ2 C8 C 0 1 Y N N 32.053 36.976 -7.392 5.401 2.105 2.182 CZ2 CLT 8 0DB CH C9 C 0 1 Y N N 31.921 37.079 -8.767 6.492 1.342 2.556 CH CLT 9 0DB CB2 C10 C 0 1 N N N 35.998 42.527 -6.173 2.899 -1.960 -2.402 CB2 CLT 10 0DB OG1 O1 O 0 1 N N N 35.042 43.317 -6.085 3.842 -2.622 -2.038 OG1 CLT 11 0DB OG2 O2 O 0 1 N N N 36.985 42.865 -6.859 2.608 -1.869 -3.709 OG2 CLT 12 0DB CH2 C11 C 0 1 N N N 35.543 41.348 -3.995 0.951 -2.171 -0.882 CH2 CCM 13 0DB CA1 C12 C 0 1 N N N 36.769 41.879 -3.193 -0.026 -1.382 -0.008 CA CCM 14 0DB CB11 C13 C 0 0 N N N 36.841 43.422 -3.179 -1.205 -2.280 0.407 CB1 CCM 15 0DB CB21 C14 C 0 0 N N N 36.439 41.576 -1.715 0.670 -0.939 1.295 CB2 CCM 16 0DB CG1 C15 C 0 1 N N N 37.403 43.807 -1.807 -1.184 -2.351 1.947 CG1 CCM 17 0DB CG2 C16 C 0 1 N N N 36.848 42.747 -0.827 -0.431 -1.067 2.377 CG2 CCM 18 0DB C C17 C 0 1 N N N 38.099 41.213 -3.573 -0.534 -0.178 -0.759 C CCM 19 0DB O O3 O 0 1 N N N 39.155 41.849 -3.742 -0.263 -0.036 -1.933 O CCM 20 0DB N N1 N 0 1 N N N 38.068 39.901 -3.669 -1.289 0.742 -0.126 N TRP 21 0DB CA2 C18 C 0 1 N N S 39.244 39.131 -4.028 -1.782 1.912 -0.856 CA TRP 22 0DB C1 C19 C 0 1 N N N 38.969 38.044 -5.041 -0.727 2.988 -0.853 C TRP 23 0DB O1 O5 O 0 1 N N N 37.766 37.752 -5.297 0.329 2.796 -0.298 O TRP 24 0DB CB C20 C 0 1 N N N 40.012 38.645 -2.781 -3.049 2.439 -0.178 CB TRP 25 0DB CG3 C21 C 0 1 Y N N 39.222 37.667 -1.991 -4.144 1.409 -0.290 CG TRP 26 0DB CD1 C22 C 0 1 Y N N 38.173 37.949 -1.182 -5.098 1.356 -1.233 CD1 TRP 27 0DB CD2 C23 C 0 1 Y N N 39.252 36.264 -2.161 -4.364 0.271 0.606 CD2 TRP 28 0DB NE1 N2 N 0 1 Y N N 37.639 36.779 -0.711 -5.915 0.281 -1.010 NE1 TRP 29 0DB CE21 C24 C 0 0 Y N N 38.253 35.733 -1.333 -5.494 -0.403 0.108 CE2 TRP 30 0DB CE3 C25 C 0 1 Y N N 39.957 35.410 -3.013 -3.716 -0.205 1.747 CE3 TRP 31 0DB CZ21 C26 C 0 0 Y N N 38.025 34.352 -1.275 -5.951 -1.543 0.762 CZ2 TRP 32 0DB CZ3 C27 C 0 1 Y N N 39.714 34.057 -2.977 -4.183 -1.326 2.375 CZ3 TRP 33 0DB CH21 C28 C 0 0 Y N N 38.755 33.530 -2.110 -5.296 -1.996 1.885 CH2 TRP 34 0DB OXT O6 O 0 1 N Y N 39.973 37.478 -5.577 -0.960 4.159 -1.466 OXT TRP 35 0DB HA1 H1 H 0 1 N N N 36.803 40.636 -5.582 1.599 -0.360 -1.853 HA1 CLT 36 0DB HB11 H3 H 0 0 N N N 33.893 40.355 -5.396 2.318 -0.247 0.507 HB11 CLT 37 0DB HB12 H4 H 0 0 N N N 34.266 41.254 -6.926 3.358 -1.672 0.268 HB12 CLT 38 0DB HG1 H5 H 0 1 N N N 35.741 39.525 -7.616 4.657 -0.437 -1.445 HG1 CLT 39 0DB HG2 H6 H 0 1 N N N 35.422 38.633 -6.053 3.618 0.988 -1.207 HG2 CLT 40 0DB HE1 H7 H 0 1 N N N 34.374 39.328 -9.384 6.242 -1.119 0.263 HE1 CLT 41 0DB HE2 H8 H 0 1 N N N 33.175 37.591 -5.669 3.758 2.302 0.828 HE2 CLT 42 0DB HZ1 H9 H 0 1 N N N 32.488 38.221 -10.533 7.650 -0.409 2.154 HZ1 CLT 43 0DB HZ2 H10 H 0 1 N N N 31.397 36.326 -6.832 5.166 3.012 2.719 HZ2 CLT 44 0DB HH H11 H 0 1 N N N 31.233 36.432 -9.291 7.109 1.654 3.385 HH CLT 45 0DB HO2 H12 H 0 1 N N N 36.835 43.728 -7.227 3.223 -2.288 -4.326 HO2 CLT 46 0DB HH21 H13 H 0 0 N N N 35.261 40.361 -3.599 0.417 -2.596 -1.732 HH21 CCM 47 0DB HH22 H14 H 0 0 N N N 34.720 42.069 -3.885 1.398 -2.973 -0.295 HH22 CCM 48 0DB HB13 H16 H 0 0 N N N 37.497 43.787 -3.983 -2.144 -1.844 0.066 HB11 CCM 49 0DB HB14 H17 H 0 0 N N N 35.851 43.871 -3.347 -1.080 -3.278 -0.015 HB12 CCM 50 0DB HB21 H18 H 0 0 N N N 35.357 41.407 -1.614 1.508 -1.598 1.523 HB21 CCM 51 0DB HB22 H19 H 0 0 N N N 36.994 40.680 -1.402 1.008 0.095 1.215 HB22 CCM 52 0DB HG11 H20 H 0 0 N N N 38.503 43.795 -1.816 -2.199 -2.348 2.343 HG11 CCM 53 0DB HG12 H21 H 0 0 N N N 37.108 44.826 -1.516 -0.645 -3.238 2.281 HG12 CCM 54 0DB HG21 H22 H 0 0 N N N 35.986 43.139 -0.266 0.011 -1.191 3.365 HG21 CCM 55 0DB HG22 H23 H 0 0 N N N 37.590 42.454 -0.070 -1.096 -0.204 2.355 HG22 CCM 56 0DB H H25 H 0 1 N N N 37.209 39.421 -3.489 -1.506 0.628 0.813 H TRP 57 0DB HA H27 H 0 1 N N N 39.921 39.820 -4.555 -2.010 1.630 -1.884 HA TRP 58 0DB HB2 H28 H 0 1 N N N 40.945 38.162 -3.108 -2.843 2.637 0.873 HB2 TRP 59 0DB HB3 H29 H 0 1 N N N 40.215 39.517 -2.142 -3.366 3.360 -0.667 HB3 TRP 60 0DB HD1 H30 H 0 1 N N N 37.814 38.940 -0.946 -5.205 2.059 -2.046 HD1 TRP 61 0DB HE11 H31 H 0 0 N N N 36.917 36.704 -0.023 -6.676 0.037 -1.560 HE1 TRP 62 0DB HE3 H32 H 0 1 N N N 40.690 35.811 -3.697 -2.849 0.310 2.133 HE3 TRP 63 0DB HZ21 H33 H 0 0 N N N 37.296 33.940 -0.593 -6.817 -2.070 0.390 HZ2 TRP 64 0DB HZ3 H34 H 0 1 N N N 40.270 33.396 -3.625 -3.681 -1.694 3.257 HZ3 TRP 65 0DB HH2 H35 H 0 1 N N N 38.582 32.464 -2.092 -5.653 -2.881 2.392 HH2 TRP 66 0DB HXT H36 H 0 1 N Y N 39.674 36.814 -6.188 -0.253 4.818 -1.438 HXT TRP 67 # # 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 0DB CA CB1 SING N N 1 0DB CA CB2 SING N N 2 0DB CA HA1 SING N N 3 0DB CB1 CG SING N N 4 0DB CB1 HB11 SING N N 5 0DB CB1 HB12 SING N N 6 0DB CG CD SING N N 7 0DB CG HG1 SING N N 8 0DB CG HG2 SING N N 9 0DB CD CE1 DOUB Y N 10 0DB CD CE2 SING Y N 11 0DB CE1 CZ1 SING Y N 12 0DB CE1 HE1 SING N N 13 0DB CE2 CZ2 DOUB Y N 14 0DB CE2 HE2 SING N N 15 0DB CZ1 CH DOUB Y N 16 0DB CZ1 HZ1 SING N N 17 0DB CZ2 CH SING Y N 18 0DB CZ2 HZ2 SING N N 19 0DB CH HH SING N N 20 0DB CB2 OG1 DOUB N N 21 0DB CB2 OG2 SING N N 22 0DB OG2 HO2 SING N N 23 0DB CH2 CA1 SING N N 24 0DB CH2 HH21 SING N N 25 0DB CH2 HH22 SING N N 26 0DB CA1 CB11 SING N N 27 0DB CA1 CB21 SING N N 28 0DB CA1 C SING N N 29 0DB CB11 CG1 SING N N 30 0DB CB11 HB13 SING N N 31 0DB CB11 HB14 SING N N 32 0DB CB21 CG2 SING N N 33 0DB CB21 HB21 SING N N 34 0DB CB21 HB22 SING N N 35 0DB CG1 CG2 SING N N 36 0DB CG1 HG11 SING N N 37 0DB CG1 HG12 SING N N 38 0DB CG2 HG21 SING N N 39 0DB CG2 HG22 SING N N 40 0DB C O DOUB N N 41 0DB N CA2 SING N N 42 0DB N H SING N N 43 0DB CA2 C1 SING N N 44 0DB CA2 CB SING N N 45 0DB CA2 HA SING N N 46 0DB C1 O1 DOUB N N 47 0DB C1 OXT SING N N 48 0DB CB CG3 SING N N 49 0DB CB HB2 SING N N 50 0DB CB HB3 SING N N 51 0DB CG3 CD1 DOUB Y N 52 0DB CG3 CD2 SING Y N 53 0DB CD1 NE1 SING Y N 54 0DB CD1 HD1 SING N N 55 0DB CD2 CE21 DOUB Y N 56 0DB CD2 CE3 SING Y N 57 0DB NE1 CE21 SING Y N 58 0DB NE1 HE11 SING N N 59 0DB CE21 CZ21 SING Y N 60 0DB CE3 CZ3 DOUB Y N 61 0DB CE3 HE3 SING N N 62 0DB CZ21 CH21 DOUB Y N 63 0DB CZ21 HZ21 SING N N 64 0DB CZ3 CH21 SING Y N 65 0DB CZ3 HZ3 SING N N 66 0DB CH21 HH2 SING N N 67 0DB OXT HXT SING N N 68 0DB CA CH2 SING N N 69 0DB C N SING N N 70 # # 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 0DB SMILES ACDLabs 10.04 "O=C(O)C(CCc1ccccc1)CC4(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCCC4" 0DB SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H](CCc1ccccc1)CC2(CCCC2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O" 0DB SMILES CACTVS 3.341 "OC(=O)[CH](CCc1ccccc1)CC2(CCCC2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O" 0DB InChI InChI 1.03 "InChI=1S/C28H32N2O5/c31-25(32)20(13-12-19-8-2-1-3-9-19)17-28(14-6-7-15-28)27(35)30-24(26(33)34)16-21-18-29-23-11-5-4-10-22(21)23/h1-5,8-11,18,20,24,29H,6-7,12-17H2,(H,30,35)(H,31,32)(H,33,34)/t20-,24+/m1/s1" 0DB InChIKey InChI 1.03 MPZIROHQGMKFGS-YKSBVNFPSA-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 0DB "SYSTEMATIC NAME" ACDLabs 10.04 "N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan" 0DB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenyl-butanoic 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 0DB "Create component" 2008-11-12 RCSB 0DB "Modify aromatic_flag" 2011-06-04 RCSB 0DB "Modify descriptor" 2011-06-04 RCSB 0DB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0DB _pdbx_chem_comp_synonyms.name CCT _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##