data_0GR # _chem_comp.id 0GR _chem_comp.name "N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _chem_comp.pdbx_modified_date 2011-07-13 _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 411.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GR _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 2AIG _chem_comp.pdbx_subcomponent_list "FOA LEU 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 0GR C2 C7 C 0 1 N N N 25.836 1.532 21.128 3.197 0.523 0.236 C1 FOA 1 0GR C4 C8 C 0 1 Y N N 27.128 1.649 21.577 4.460 0.362 0.964 C2 FOA 2 0GR C5 C9 C 0 1 Y N N 27.889 0.617 22.088 5.490 1.258 0.992 C3 FOA 3 0GR C6 C10 C 0 1 Y N N 29.121 1.143 22.428 6.489 0.700 1.805 C4 FOA 4 0GR C7 C11 C 0 1 Y N N 29.097 2.504 22.116 6.032 -0.499 2.229 C5 FOA 5 0GR O3 O3 O 0 1 N N N 25.369 2.397 20.330 2.995 1.531 -0.416 O6 FOA 6 0GR O8 O4 O 0 1 Y N N 27.842 2.801 21.585 4.810 -0.700 1.719 O8 FOA 7 0GR N N1 N 0 1 N N N 25.104 0.442 21.463 2.261 -0.445 0.287 N LEU 8 0GR CA C1 C 0 1 N N S 23.650 0.472 21.312 1.000 -0.285 -0.440 CA LEU 9 0GR C C6 C 0 1 N N N 23.044 1.366 22.384 -0.069 -1.117 0.219 C LEU 10 0GR O O2 O 0 1 N N N 23.418 1.297 23.555 0.196 -1.780 1.199 O LEU 11 0GR CB C2 C 0 1 N N N 23.032 -0.943 21.391 1.184 -0.744 -1.888 CB LEU 12 0GR CG C3 C 0 1 N N N 23.843 -2.209 21.723 2.179 0.181 -2.593 CG LEU 13 0GR CD1 C4 C 0 1 N N N 22.870 -3.369 21.958 2.459 -0.350 -4.001 CD1 LEU 14 0GR CD2 C5 C 0 1 N N N 24.832 -2.549 20.604 1.589 1.589 -2.687 CD2 LEU 15 0GR N1 N2 N 0 1 N N N 22.114 2.209 21.968 -1.321 -1.126 -0.282 N TRP 16 0GR CA1 C12 C 0 1 N N S 21.444 3.136 22.862 -2.360 -1.935 0.358 CA TRP 17 0GR C1 C13 C 0 1 N N N 19.990 3.272 22.414 -2.295 -3.345 -0.169 C TRP 18 0GR O1 O5 O 0 1 N N N 19.542 2.402 21.627 -1.465 -3.644 -0.995 O TRP 19 0GR CB1 C14 C 0 1 N N N 22.161 4.498 22.848 -3.735 -1.338 0.049 CB TRP 20 0GR CG1 C15 C 0 1 Y N N 22.386 5.096 21.477 -3.844 0.025 0.681 CG TRP 21 0GR CD11 C16 C 0 0 Y N N 22.142 4.503 20.273 -4.385 0.309 1.877 CD1 TRP 22 0GR CD21 C17 C 0 0 Y N N 22.893 6.408 21.180 -3.376 1.291 0.112 CD2 TRP 23 0GR NE1 N3 N 0 1 Y N N 22.459 5.357 19.251 -4.306 1.654 2.117 NE1 TRP 24 0GR CE2 C18 C 0 1 Y N N 22.922 6.534 19.772 -3.694 2.284 1.056 CE2 TRP 25 0GR CE3 C19 C 0 1 Y N N 23.319 7.491 21.968 -2.737 1.641 -1.079 CE3 TRP 26 0GR CZ2 C20 C 0 1 Y N N 23.360 7.699 19.127 -3.365 3.609 0.789 CZ2 TRP 27 0GR CZ3 C21 C 0 1 Y N N 23.757 8.655 21.325 -2.424 2.949 -1.322 CZ3 TRP 28 0GR CH2 C22 C 0 1 Y N N 23.772 8.745 19.916 -2.735 3.932 -0.393 CH2 TRP 29 0GR OXT O6 O 0 1 N Y N 19.308 4.224 22.850 -3.159 -4.270 0.279 OXT TRP 30 0GR H5 H13 H 0 1 N N N 27.579 -0.411 22.201 5.529 2.212 0.486 H3 FOA 31 0GR H6 H14 H 0 1 N N N 29.951 0.601 22.857 7.444 1.144 2.044 H4 FOA 32 0GR H7 H15 H 0 1 N N N 29.907 3.203 22.260 6.565 -1.184 2.872 H5 FOA 33 0GR H H1 H 0 1 N N N 25.556 -0.379 21.812 2.421 -1.247 0.810 H LEU 34 0GR HA H2 H 0 1 N N N 23.422 0.876 20.315 0.704 0.764 -0.426 HA LEU 35 0GR HB2 H3 H 0 1 N N N 22.270 -0.877 22.181 1.566 -1.765 -1.900 HB2 LEU 36 0GR HB3 H4 H 0 1 N N N 22.613 -1.127 20.391 0.226 -0.708 -2.405 HB3 LEU 37 0GR HG H5 H 0 1 N N N 24.435 -2.029 22.632 3.109 0.214 -2.026 HG LEU 38 0GR HD11 H6 H 0 0 N N N 23.437 -4.281 22.196 1.528 -0.383 -4.568 HD11 LEU 39 0GR HD12 H7 H 0 0 N N N 22.202 -3.123 22.797 3.167 0.308 -4.503 HD12 LEU 40 0GR HD13 H8 H 0 0 N N N 22.272 -3.536 21.050 2.879 -1.354 -3.934 HD13 LEU 41 0GR HD21 H9 H 0 0 N N N 25.393 -3.456 20.873 0.658 1.556 -3.254 HD21 LEU 42 0GR HD22 H10 H 0 0 N N N 24.281 -2.723 19.668 1.390 1.967 -1.684 HD22 LEU 43 0GR HD23 H11 H 0 0 N N N 25.532 -1.712 20.467 2.297 2.247 -3.190 HD23 LEU 44 0GR H1 H16 H 0 1 N N N 21.863 2.208 21.000 -1.533 -0.596 -1.066 H TRP 45 0GR HA1 H18 H 0 1 N N N 21.472 2.759 23.895 -2.202 -1.942 1.437 HA TRP 46 0GR HB21 H19 H 0 0 N N N 21.543 5.205 23.421 -3.857 -1.248 -1.031 HB2 TRP 47 0GR HB31 H20 H 0 0 N N N 23.147 4.359 23.316 -4.512 -1.988 0.449 HB3 TRP 48 0GR HD1 H21 H 0 1 N N N 21.754 3.503 20.144 -4.819 -0.416 2.549 HD1 TRP 49 0GR HE1 H22 H 0 1 N N N 22.367 5.152 18.277 -4.630 2.098 2.916 HE1 TRP 50 0GR HE3 H23 H 0 1 N N N 23.309 7.427 23.046 -2.491 0.882 -1.806 HE3 TRP 51 0GR HZ2 H24 H 0 1 N N N 23.373 7.771 18.050 -3.604 4.381 1.505 HZ2 TRP 52 0GR HZ3 H25 H 0 1 N N N 24.088 9.496 21.915 -1.930 3.220 -2.243 HZ3 TRP 53 0GR HH2 H26 H 0 1 N N N 24.115 9.656 19.449 -2.481 4.962 -0.598 HH2 TRP 54 0GR HXT H27 H 0 1 N Y N 18.429 4.173 22.494 -3.078 -5.161 -0.088 HXT TRP 55 # 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 0GR N CA SING N N 1 0GR N C2 SING N N 2 0GR N H SING N N 3 0GR CA CB SING N N 4 0GR CA C SING N N 5 0GR CA HA SING N N 6 0GR CB CG SING N N 7 0GR CB HB2 SING N N 8 0GR CB HB3 SING N N 9 0GR CG CD1 SING N N 10 0GR CG CD2 SING N N 11 0GR CG HG SING N N 12 0GR CD1 HD11 SING N N 13 0GR CD1 HD12 SING N N 14 0GR CD1 HD13 SING N N 15 0GR CD2 HD21 SING N N 16 0GR CD2 HD22 SING N N 17 0GR CD2 HD23 SING N N 18 0GR C O DOUB N N 19 0GR C2 O3 DOUB N N 20 0GR C2 C4 SING N N 21 0GR C4 O8 SING Y N 22 0GR C4 C5 DOUB Y N 23 0GR O8 C7 SING Y N 24 0GR C5 C6 SING Y N 25 0GR C5 H5 SING N N 26 0GR C6 C7 DOUB Y N 27 0GR C6 H6 SING N N 28 0GR C7 H7 SING N N 29 0GR N1 CA1 SING N N 30 0GR N1 H1 SING N N 31 0GR CA1 C1 SING N N 32 0GR CA1 CB1 SING N N 33 0GR CA1 HA1 SING N N 34 0GR C1 O1 DOUB N N 35 0GR C1 OXT SING N N 36 0GR CB1 CG1 SING N N 37 0GR CB1 HB21 SING N N 38 0GR CB1 HB31 SING N N 39 0GR CG1 CD11 DOUB Y N 40 0GR CG1 CD21 SING Y N 41 0GR CD11 NE1 SING Y N 42 0GR CD11 HD1 SING N N 43 0GR CD21 CE2 DOUB Y N 44 0GR CD21 CE3 SING Y N 45 0GR NE1 CE2 SING Y N 46 0GR NE1 HE1 SING N N 47 0GR CE2 CZ2 SING Y N 48 0GR CE3 CZ3 DOUB Y N 49 0GR CE3 HE3 SING N N 50 0GR CZ2 CH2 DOUB Y N 51 0GR CZ2 HZ2 SING N N 52 0GR CZ3 CH2 SING Y N 53 0GR CZ3 HZ3 SING N N 54 0GR CH2 HH2 SING N N 55 0GR OXT HXT SING N N 56 0GR C N1 SING N N 57 # 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 0GR SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)c3occc3" 0GR SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O" 0GR SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O" 0GR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3" 0GR SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3" 0GR InChI InChI 1.03 "InChI=1S/C22H25N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-9,12-13,17-18,23H,10-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18-/m0/s1" 0GR InChIKey InChI 1.03 ULCATSBNAQXWKO-ROUUACIJSA-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 0GR "SYSTEMATIC NAME" ACDLabs 12.01 "N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan" 0GR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[[(2S)-2-(furan-2-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic 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 0GR "Create component" 2008-09-14 RCSB 0GR "Modify subcomponent list" 2011-03-16 RCSB 0GR "Modify aromatic_flag" 2011-06-04 RCSB 0GR "Modify descriptor" 2011-06-04 RCSB #