data_2P6 # _chem_comp.id 2P6 _chem_comp.name "(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-15 _chem_comp.pdbx_modified_date 2012-05-11 _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 339.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2P6 _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 ? _chem_comp.pdbx_subcomponent_list "CLT PRO QEJ" _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.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 2P6 C17 C17 C 0 1 N N N 42.931 38.109 86.857 -1.710 1.434 0.338 CA CLT 1 2P6 C18 C18 C 0 1 N N N 44.361 38.383 86.390 -2.841 0.471 -0.030 CB1 CLT 2 2P6 C19 C19 C 0 1 N N N 45.399 38.262 87.490 -4.152 0.963 0.586 CG CLT 3 2P6 C20 C20 C 0 1 Y N N 45.492 36.880 88.115 -5.265 0.014 0.224 CD CLT 4 2P6 C21 C21 C 0 1 Y N N 45.372 36.746 89.504 -5.551 -1.060 1.045 CE1 CLT 5 2P6 C25 C25 C 0 1 Y N N 45.735 35.739 87.341 -6.003 0.222 -0.926 CE2 CLT 6 2P6 C22 C22 C 0 1 Y N N 45.475 35.490 90.106 -6.572 -1.931 0.713 CZ1 CLT 7 2P6 C24 C24 C 0 1 Y N N 45.861 34.484 87.949 -7.024 -0.649 -1.258 CZ2 CLT 8 2P6 C23 C23 C 0 1 Y N N 45.722 34.358 89.329 -7.307 -1.727 -0.440 CH CLT 9 2P6 C15 C15 C 0 1 N N N 42.019 37.757 85.686 -0.419 0.950 -0.269 CB2 CLT 10 2P6 O16 O16 O 0 1 N N N 42.448 37.794 84.546 -0.404 -0.067 -0.931 OG1 CLT 11 2P6 N14 N14 N 0 1 N N N 40.749 37.407 85.983 0.719 1.645 -0.077 N PRO 12 2P6 C10 C10 C 0 1 N N S 39.815 37.039 84.927 2.042 1.287 -0.609 CA PRO 13 2P6 C8 C8 C 0 1 N N N 39.510 38.162 83.955 2.449 -0.071 -0.100 C PRO 14 2P6 O9 O9 O 0 1 N N N 39.600 39.332 84.296 1.704 -0.694 0.627 O PRO 15 2P6 C11 C11 C 0 1 N N N 38.533 36.620 85.633 3.040 2.355 -0.112 CB PRO 16 2P6 C12 C12 C 0 1 N N N 38.886 36.500 87.091 2.329 2.940 1.137 CG PRO 17 2P6 C13 C13 C 0 1 N N N 40.155 37.313 87.323 0.842 2.894 0.696 CD PRO 18 2P6 C1 C1 C 0 1 N N N 37.342 38.835 81.980 4.306 -1.934 1.436 C1 QEJ 19 2P6 N2 N2 N 0 1 N N N 36.226 38.650 82.303 4.417 -1.958 2.566 N2 QEJ 20 2P6 C3 C3 C 0 1 N N S 38.778 38.751 81.693 4.161 -1.902 -0.029 CA QEJ 21 2P6 C4 C4 C 0 1 N N N 38.958 37.900 80.441 5.540 -2.085 -0.697 CB QEJ 22 2P6 C5 C5 C 0 1 N N N 38.573 36.494 80.844 5.470 -1.117 -1.908 CG QEJ 23 2P6 C6 C6 C 0 1 N N N 38.991 36.385 82.294 4.638 0.052 -1.325 CD QEJ 24 2P6 N7 N7 N 0 1 N N N 39.138 37.781 82.729 3.641 -0.594 -0.452 N QEJ 25 2P6 H17 H17 H 0 1 N N N 42.540 39.007 87.357 -1.941 2.428 -0.046 HA1 CLT 26 2P6 H17A H17A H 0 0 N N N 42.942 37.269 87.567 -1.608 1.478 1.422 HA2 CLT 27 2P6 H18 H18 H 0 1 N N N 44.611 37.663 85.597 -2.943 0.428 -1.115 HB11 CLT 28 2P6 H18A H18A H 0 0 N N N 44.403 39.405 85.984 -2.610 -0.523 0.353 HB12 CLT 29 2P6 H19 H19 H 0 1 N N N 46.382 38.514 87.065 -4.049 1.007 1.671 HG1 CLT 30 2P6 H19A H19A H 0 0 N N N 45.146 38.982 88.282 -4.382 1.957 0.203 HG2 CLT 31 2P6 H21 H21 H 0 1 N N N 45.199 37.620 90.114 -4.977 -1.220 1.946 HE1 CLT 32 2P6 H25 H25 H 0 1 N N N 45.826 35.827 86.268 -5.782 1.064 -1.565 HE2 CLT 33 2P6 H22 H22 H 0 1 N N N 45.363 35.395 91.176 -6.796 -2.771 1.354 HZ1 CLT 34 2P6 H24 H24 H 0 1 N N N 46.066 33.612 87.346 -7.601 -0.487 -2.157 HZ2 CLT 35 2P6 H23 H23 H 0 1 N N N 45.805 33.388 89.796 -8.104 -2.407 -0.700 HH CLT 36 2P6 H10 H10 H 0 1 N N N 40.209 36.179 84.366 2.015 1.284 -1.699 HA PRO 37 2P6 H11 H11 H 0 1 N N N 37.751 37.380 85.490 3.989 1.896 0.164 HB2 PRO 38 2P6 H11A H11A H 0 0 N N N 38.180 35.654 85.244 3.188 3.126 -0.868 HB3 PRO 39 2P6 H12 H12 H 0 1 N N N 38.067 36.897 87.710 2.500 2.314 2.013 HG2 PRO 40 2P6 H12A H12A H 0 0 N N N 39.063 35.445 87.349 2.648 3.965 1.323 HG3 PRO 41 2P6 H13 H13 H 0 1 N N N 39.916 38.311 87.719 0.605 3.757 0.074 HD2 PRO 42 2P6 H13A H13A H 0 0 N N N 40.832 36.796 88.018 0.189 2.863 1.568 HD3 PRO 43 2P6 H3 H3 H 0 1 N N N 39.333 39.701 81.699 3.485 -2.694 -0.352 HA QEJ 44 2P6 H4 H4 H 0 1 N N N 38.303 38.261 79.634 6.340 -1.793 -0.016 HB2 QEJ 45 2P6 H4A H4A H 0 1 N N N 40.005 37.930 80.104 5.673 -3.113 -1.032 HB3 QEJ 46 2P6 H5 H5 H 0 1 N N N 37.488 36.343 80.740 6.466 -0.782 -2.198 HG2 QEJ 47 2P6 H5A H5A H 0 1 N N N 39.106 35.754 80.229 4.956 -1.582 -2.749 HG3 QEJ 48 2P6 H6 H6 H 0 1 N N N 38.219 35.871 82.886 5.275 0.719 -0.744 HD2 QEJ 49 2P6 H6A H6A H 0 1 N N N 39.945 35.845 82.386 4.142 0.601 -2.125 HD3 QEJ 50 # 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 2P6 C1 N2 TRIP N N 1 2P6 C1 C3 SING N N 2 2P6 C3 C4 SING N N 3 2P6 C3 N7 SING N N 4 2P6 C4 C5 SING N N 5 2P6 C5 C6 SING N N 6 2P6 C6 N7 SING N N 7 2P6 N7 C8 SING N N 8 2P6 C8 O9 DOUB N N 9 2P6 C8 C10 SING N N 10 2P6 C10 C11 SING N N 11 2P6 C10 N14 SING N N 12 2P6 C11 C12 SING N N 13 2P6 C12 C13 SING N N 14 2P6 C13 N14 SING N N 15 2P6 N14 C15 SING N N 16 2P6 C15 O16 DOUB N N 17 2P6 C15 C17 SING N N 18 2P6 C17 C18 SING N N 19 2P6 C18 C19 SING N N 20 2P6 C19 C20 SING N N 21 2P6 C20 C21 DOUB Y N 22 2P6 C20 C25 SING Y N 23 2P6 C21 C22 SING Y N 24 2P6 C22 C23 DOUB Y N 25 2P6 C23 C24 SING Y N 26 2P6 C24 C25 DOUB Y N 27 2P6 C3 H3 SING N N 28 2P6 C4 H4 SING N N 29 2P6 C4 H4A SING N N 30 2P6 C5 H5 SING N N 31 2P6 C5 H5A SING N N 32 2P6 C6 H6 SING N N 33 2P6 C6 H6A SING N N 34 2P6 C10 H10 SING N N 35 2P6 C11 H11 SING N N 36 2P6 C11 H11A SING N N 37 2P6 C12 H12 SING N N 38 2P6 C12 H12A SING N N 39 2P6 C13 H13 SING N N 40 2P6 C13 H13A SING N N 41 2P6 C17 H17 SING N N 42 2P6 C17 H17A SING N N 43 2P6 C18 H18 SING N N 44 2P6 C18 H18A SING N N 45 2P6 C19 H19 SING N N 46 2P6 C19 H19A SING N N 47 2P6 C21 H21 SING N N 48 2P6 C22 H22 SING N N 49 2P6 C23 H23 SING N N 50 2P6 C24 H24 SING N N 51 2P6 C25 H25 SING N N 52 # 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 2P6 InChI InChI 1.03 "InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1" 2P6 InChIKey InChI 1.03 SPXFAUXQZWJGCJ-ROUUACIJSA-N 2P6 SMILES ACDLabs 12.01 "O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3" 2P6 SMILES_CANONICAL CACTVS 3.370 "O=C(CCCc1ccccc1)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N" 2P6 SMILES CACTVS 3.370 "O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[CH]3C#N" 2P6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N" 2P6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#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 2P6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile" 2P6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]carbonylpyrrolidine-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2P6 "Create component" 2012-03-15 EBI #