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 H27 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "KYP-2047, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-15 _chem_comp.pdbx_modified_date 2025-09-12 _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 341.447 _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 _chem_comp.pdbx_pcm Y # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 2P6 C17 C17 C 0 1 N N N N N N 42.931 38.109 86.857 -1.688 1.458 0.434 CA CLT 1 2P6 C18 C18 C 0 1 N N N N N N 44.361 38.383 86.390 -2.816 0.524 -0.010 CB1 CLT 2 2P6 C19 C19 C 0 1 N N N N N N 45.399 38.262 87.490 -4.128 0.963 0.642 CG CLT 3 2P6 C20 C20 C 0 1 Y N N N N N 45.492 36.880 88.115 -5.239 0.044 0.205 CD CLT 4 2P6 C21 C21 C 0 1 Y N N N N N 45.372 36.746 89.504 -5.524 -1.093 0.937 CE1 CLT 5 2P6 C25 C25 C 0 1 Y N N N N N 45.735 35.739 87.341 -5.977 0.340 -0.926 CE2 CLT 6 2P6 C22 C22 C 0 1 Y N N N N N 45.475 35.490 90.106 -6.543 -1.937 0.536 CZ1 CLT 7 2P6 C24 C24 C 0 1 Y N N N N N 45.861 34.484 87.949 -6.996 -0.503 -1.327 CZ2 CLT 8 2P6 C23 C23 C 0 1 Y N N N N N 45.722 34.358 89.329 -7.277 -1.643 -0.598 CH CLT 9 2P6 C15 C15 C 0 1 N N N N N N 42.019 37.757 85.686 -0.396 1.025 -0.209 CB2 CLT 10 2P6 O16 O16 O 0 1 N N N N N N 42.448 37.794 84.546 -0.378 0.065 -0.949 OG1 CLT 11 2P6 N14 N14 N 0 1 N N N N N N 40.749 37.407 85.983 0.741 1.706 0.039 N PRO 12 2P6 C10 C10 C 0 1 N N S N N N 39.815 37.039 84.927 2.065 1.394 -0.518 CA PRO 13 2P6 C8 C8 C 0 1 N N N N N N 39.510 38.162 83.955 2.475 -0.000 -0.118 C PRO 14 2P6 O9 O9 O 0 1 N N N N N N 39.600 39.332 84.296 1.731 -0.681 0.556 O PRO 15 2P6 C11 C11 C 0 1 N N N N N N 38.533 36.620 85.633 3.060 2.420 0.063 CB PRO 16 2P6 C12 C12 C 0 1 N N N N N N 38.886 36.500 87.091 2.348 2.903 1.354 CG PRO 17 2P6 C13 C13 C 0 1 N N N N N N 40.155 37.313 87.323 0.861 2.889 0.910 CD PRO 18 2P6 C1 C1 C 0 1 N N N N N N 37.342 38.835 81.980 3.797 -2.230 1.208 C1 QEJ 19 2P6 N2 N2 N 0 1 N N N N N N 36.226 38.650 82.303 3.224 -3.355 1.415 N2 QEJ 20 2P6 C3 C3 C 0 1 N N S N N N 38.778 38.751 81.693 4.192 -1.831 -0.191 CA QEJ 21 2P6 C4 C4 C 0 1 N N N N N N 38.958 37.900 80.441 5.731 -1.691 -0.297 CB QEJ 22 2P6 C5 C5 C 0 1 N N N N N N 38.573 36.494 80.844 5.872 -0.718 -1.498 CG QEJ 23 2P6 C6 C6 C 0 1 N N N N N N 38.991 36.385 82.294 4.661 0.222 -1.325 CD QEJ 24 2P6 N7 N7 N 0 1 N N N N N N 39.138 37.781 82.729 3.668 -0.491 -0.509 N QEJ 25 2P6 H17 H17 H 0 1 N N N N N N 42.540 39.007 87.357 -1.921 2.478 0.131 HA1 CLT 26 2P6 H17A H17A H 0 0 N N N N N N 42.942 37.269 87.567 -1.587 1.415 1.518 HA2 CLT 27 2P6 H18 H18 H 0 1 N N N N N N 44.611 37.663 85.597 -2.917 0.567 -1.095 HB11 CLT 28 2P6 H18A H18A H 0 0 N N N N N N 44.403 39.405 85.984 -2.583 -0.497 0.293 HB12 CLT 29 2P6 H19 H19 H 0 1 N N N N N N 46.382 38.514 87.065 -4.027 0.920 1.727 HG1 CLT 30 2P6 H19A H19A H 0 0 N N N N N N 45.146 38.982 88.282 -4.361 1.984 0.339 HG2 CLT 31 2P6 H21 H21 H 0 1 N N N N N N 45.199 37.620 90.114 -4.950 -1.323 1.823 HE1 CLT 32 2P6 H25 H25 H 0 1 N N N N N N 45.826 35.827 86.268 -5.757 1.231 -1.496 HE2 CLT 33 2P6 H22 H22 H 0 1 N N N N N N 45.363 35.395 91.176 -6.765 -2.826 1.108 HZ1 CLT 34 2P6 H24 H24 H 0 1 N N N N N N 46.066 33.612 87.346 -7.573 -0.271 -2.211 HZ2 CLT 35 2P6 H23 H23 H 0 1 N N N N N N 45.805 33.388 89.796 -8.073 -2.302 -0.912 HH CLT 36 2P6 H10 H10 H 0 1 N N N N N N 40.209 36.179 84.366 2.039 1.477 -1.605 HA PRO 37 2P6 H11 H11 H 0 1 N N N N N N 37.751 37.380 85.490 4.011 1.943 0.303 HB2 PRO 38 2P6 H11A H11A H 0 0 N N N N N N 38.180 35.654 85.244 3.207 3.250 -0.629 HB3 PRO 39 2P6 H12 H12 H 0 1 N N N N N N 38.067 36.897 87.710 2.519 2.209 2.177 HG2 PRO 40 2P6 H12A H12A H 0 0 N N N N N N 39.063 35.445 87.349 2.664 3.911 1.622 HG3 PRO 41 2P6 H13 H13 H 0 1 N N N N N N 39.916 38.311 87.719 0.622 3.798 0.358 HD2 PRO 42 2P6 H13A H13A H 0 0 N N N N N N 40.832 36.796 88.018 0.207 2.787 1.776 HD3 PRO 43 2P6 H3 H3 H 0 1 N N N N N N 39.333 39.701 81.699 3.827 -2.564 -0.910 HA QEJ 44 2P6 H4 H4 H 0 1 N N N N N N 38.303 38.261 79.634 6.147 -1.254 0.610 HB2 QEJ 45 2P6 H4A H4A H 0 1 N N N N N N 40.005 37.930 80.104 6.196 -2.652 -0.516 HB3 QEJ 46 2P6 H5 H5 H 0 1 N N N N N N 37.488 36.343 80.740 6.806 -0.160 -1.434 HG2 QEJ 47 2P6 H5A H5A H 0 1 N N N N N N 39.106 35.754 80.229 5.809 -1.259 -2.442 HG3 QEJ 48 2P6 H6 H6 H 0 1 N N N N N N 38.219 35.871 82.886 4.971 1.136 -0.818 HD2 QEJ 49 2P6 H6A H6A H 0 1 N N N N N N 39.945 35.845 82.386 4.237 0.462 -2.300 HD3 QEJ 50 2P6 H1 H1 H 0 1 N N N N N N 37.200 39.840 81.610 3.998 -1.566 2.036 H1 2P6 51 2P6 H2 H2 H 0 1 N N N N N N 35.646 39.443 82.116 2.970 -3.611 2.316 H2 2P6 52 # 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 DOUB 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 2P6 C1 H1 SING N N 53 2P6 N2 H2 SING N N 54 # 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 SMILES ACDLabs 12.01 "O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3" 2P6 InChI InChI 1.06 "InChI=1S/C20H27N3O2/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/h1-3,7-8,15,17-18,21H,4-6,9-14H2/t17-,18-/m0/s1" 2P6 InChIKey InChI 1.06 MAUJRADQMIFDJN-ROUUACIJSA-N 2P6 SMILES_CANONICAL CACTVS 3.385 "N=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CCCc3ccccc3" 2P6 SMILES CACTVS 3.385 "N=C[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)CCCc3ccccc3" 2P6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=N" 2P6 SMILES "OpenEye OEToolkits" 2.0.7 "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" 2.0.7 "1-[(2~{S})-2-[(2~{S})-2-(iminomethyl)pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-4-phenyl-butan-1-one" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2P6 _pdbx_chem_comp_synonyms.name "KYP-2047, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type "Commercial Name" # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id 2P6 _pdbx_chem_comp_pcm.modified_residue_id SER _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Covalent chemical modification" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom C1 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom OG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? # 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 2P6 "Modify PCM" 2024-09-27 PDBE 2P6 "Other modification" 2025-09-12 PDBE #