data_K7J # _chem_comp.id K7J _chem_comp.name "N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 Cl N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-12 _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 0ZO _chem_comp.formula_weight 539.021 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K7J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2QXH _chem_comp.pdbx_subcomponent_list "SIN ALA ALA PRO HPH 0QE" _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 K7J CAF CAF C 0 1 N N N -0.224 4.766 27.477 -6.729 -0.509 0.488 C1 SIN 1 K7J OAU OAU O 0 1 N N N 0.802 4.454 26.878 -6.525 -1.109 1.522 O1 SIN 2 K7J CAE CAE C 0 1 N N N -0.211 5.869 28.539 -8.139 -0.156 0.088 C2 SIN 3 K7J CAD CAD C 0 1 N N N 0.082 5.310 29.933 -9.114 -0.663 1.152 C3 SIN 4 K7J CAB CAB C 0 1 N N N 1.545 4.891 30.080 -10.523 -0.310 0.752 C4 SIN 5 K7J OAA OAA O 0 1 N N N 2.385 5.476 29.359 -10.727 0.287 -0.279 O3 SIN 6 K7J OAC OAC O 0 1 N N N 1.788 3.979 30.898 -11.552 -0.658 1.541 O4 SIN 7 K7J N N N 0 1 N N N -1.412 4.200 27.284 -5.696 -0.155 -0.301 N ALA 8 K7J CA CA C 0 1 N N S -1.652 3.136 26.300 -4.326 -0.499 0.087 CA ALA 9 K7J C C C 0 1 N N N -2.318 3.795 25.090 -3.364 0.469 -0.552 C ALA 10 K7J O O O 0 1 N N N -3.244 4.588 25.241 -3.782 1.359 -1.263 O ALA 11 K7J CB CB C 0 1 N N N -2.600 2.090 26.890 -4.005 -1.920 -0.380 CB ALA 12 K7J NAJ NAJ N 0 1 N N N -1.802 3.471 23.908 -2.040 0.347 -0.334 N ALA 13 K7J CAK CAK C 0 1 N N S -2.343 4.055 22.673 -1.105 1.288 -0.956 CA ALA 14 K7J CAL CAL C 0 1 N N N -2.515 2.965 21.612 0.247 0.637 -1.091 C ALA 15 K7J OAY OAY O 0 1 N N N -1.639 2.117 21.451 0.414 -0.501 -0.707 O ALA 16 K7J CAX CAX C 0 1 N N N -1.384 5.124 22.146 -0.984 2.538 -0.083 CB ALA 17 K7J NAM NAM N 0 1 N N N -3.628 2.923 20.876 1.272 1.320 -1.640 N PRO 18 K7J CAN CAN C 0 1 N N S -3.867 1.936 19.813 2.635 0.807 -1.838 CA PRO 19 K7J CAO CAO C 0 1 N N N -3.031 2.369 18.603 3.252 0.465 -0.506 C PRO 20 K7J OBC OBC O 0 1 N N N -2.885 3.566 18.360 2.620 0.631 0.516 O PRO 21 K7J CBB CBB C 0 1 N N N -5.355 2.139 19.506 3.449 1.922 -2.526 CB PRO 22 K7J CBA CBA C 0 1 N N N -5.507 3.649 19.696 2.351 2.795 -3.190 CG PRO 23 K7J CAZ CAZ C 0 1 N N N -4.802 3.798 21.045 1.209 2.702 -2.148 CD PRO 24 K7J CAR CAR C 0 1 N N S -2.398 1.386 15.424 5.727 0.900 1.457 C HPH 25 K7J OAE OAE O 0 1 N N N -1.660 1.936 14.328 6.312 0.576 2.719 O HPH 26 K7J CAQ CAQ C 0 1 N N S -1.640 1.704 16.718 5.106 -0.357 0.845 CA HPH 27 K7J NAP NAP N 0 1 N N N -2.471 1.394 17.892 4.506 -0.025 -0.450 N HPH 28 K7J CBD CBD C 0 1 N N N -0.292 0.977 16.783 6.191 -1.418 0.647 CB HPH 29 K7J CBG CBG C 0 1 Y N N 0.522 1.276 18.046 5.560 -2.697 0.161 CG HPH 30 K7J CBF CBF C 0 1 Y N N 1.139 0.220 18.716 5.416 -2.924 -1.196 CD1 HPH 31 K7J CBH CBH C 0 1 Y N N 0.689 2.574 18.523 5.131 -3.646 1.070 CD2 HPH 32 K7J CBI CBI C 0 1 Y N N 1.912 0.455 19.847 4.838 -4.098 -1.642 CE1 HPH 33 K7J CBK CBK C 0 1 Y N N 1.461 2.812 19.657 4.552 -4.819 0.623 CE2 HPH 34 K7J CBJ CBJ C 0 1 Y N N 2.075 1.754 20.322 4.403 -5.044 -0.733 CZ HPH 35 K7J CAS CAS C 0 1 N N N -3.799 2.009 15.424 4.642 1.961 1.654 C1 0QE 36 K7J CL1 CL1 CL 0 0 N Y N ? ? ? 5.397 3.491 2.237 CL1 0QE 37 K7J HAE HAE H 0 1 N N N 0.565 6.604 28.280 -8.230 0.927 -0.002 H21 SIN 38 K7J HAEA HAEA H 0 0 N N N -1.194 6.362 28.552 -8.372 -0.621 -0.870 H22 SIN 39 K7J HAD HAD H 0 1 N N N -0.144 6.084 30.682 -9.022 -1.746 1.242 H31 SIN 40 K7J HADA HADA H 0 0 N N N -0.559 4.433 30.107 -8.880 -0.198 2.110 H32 SIN 41 K7J HOAC HOAC H 0 0 N N N 2.719 3.790 30.894 -12.437 -0.409 1.242 HO4 SIN 42 K7J HN HN H 0 1 N N N -2.182 4.515 27.838 -5.859 0.327 -1.127 H ALA 43 K7J HA HA H 0 1 N N N -0.707 2.661 25.998 -4.231 -0.443 1.172 HA ALA 44 K7J HB HB H 0 1 N N N -2.125 1.614 27.760 -2.986 -2.176 -0.090 HB1 ALA 45 K7J HBC HBC H 0 1 N N N -3.535 2.578 27.204 -4.700 -2.620 0.083 HB2 ALA 46 K7J HBE HBE H 0 1 N N N -2.822 1.326 26.130 -4.100 -1.976 -1.464 HB3 ALA 47 K7J HNAJ HNAJ H 0 0 N N N -1.040 2.825 23.859 -1.706 -0.365 0.234 H ALA 48 K7J HAK HAK H 0 1 N N N -3.321 4.517 22.875 -1.474 1.568 -1.943 HA ALA 49 K7J HAX HAX H 0 1 N N N -1.257 5.910 22.905 -0.289 3.239 -0.545 HB1 ALA 50 K7J HAXA HAXA H 0 0 N N N -0.409 4.665 21.927 -1.962 3.009 0.015 HB2 ALA 51 K7J HAXB HAXB H 0 0 N N N -1.797 5.566 21.227 -0.615 2.258 0.904 HB3 ALA 52 K7J HAN HAN H 0 1 N N N -3.644 0.904 20.123 2.610 -0.079 -2.472 HA PRO 53 K7J HBB HBB H 0 1 N N N -5.597 1.838 18.476 4.010 2.500 -1.791 HB2 PRO 54 K7J HBBA HBBA H 0 0 N N N -5.990 1.580 20.210 4.117 1.503 -3.279 HB3 PRO 55 K7J HBA HBA H 0 1 N N N -5.000 4.217 18.902 2.689 3.824 -3.309 HG2 PRO 56 K7J HBAA HBAA H 0 0 N N N -6.563 3.953 19.748 2.043 2.373 -4.146 HG3 PRO 57 K7J HAZ HAZ H 0 1 N N N -4.501 4.840 21.225 0.247 2.887 -2.627 HD2 PRO 58 K7J HAZA HAZA H 0 0 N N N -5.442 3.453 21.871 1.372 3.412 -1.337 HD3 PRO 59 K7J HOAE HOAE H 0 0 N N N -2.114 1.749 13.515 7.010 -0.092 2.670 HO HPH 60 K7J HAQ HAQ H 0 1 N N N -1.432 2.784 16.721 4.337 -0.744 1.513 HA HPH 61 K7J HNAP HNAP H 0 0 N N N -2.616 0.441 18.158 5.012 -0.158 -1.267 H HPH 62 K7J HBD HBD H 0 1 N N N 0.304 1.277 15.909 6.913 -1.066 -0.089 HB2 HPH 63 K7J HBDA HBDA H 0 0 N N N -0.482 -0.106 16.743 6.697 -1.600 1.595 HB3 HPH 64 K7J HBF HBF H 0 1 N N N 1.015 -0.790 18.353 5.755 -2.185 -1.906 HD1 HPH 65 K7J HBH HBH H 0 1 N N N 0.217 3.400 18.011 5.247 -3.470 2.129 HD2 HPH 66 K7J HBI HBI H 0 1 N N N 2.386 -0.370 20.358 4.725 -4.275 -2.701 HE1 HPH 67 K7J HBK HBK H 0 1 N N N 1.584 3.821 20.022 4.217 -5.560 1.333 HE2 HPH 68 K7J HBJ HBJ H 0 1 N N N 2.674 1.940 21.201 3.951 -5.960 -1.082 HZ HPH 69 K7J HAR HAR H 0 1 N N N -2.489 0.295 15.319 6.497 1.287 0.788 HC HPH 70 K7J HAS HAS H 0 1 N N N -4.623 1.401 15.825 4.136 2.143 0.706 H 0QE 71 K7J HASA HASA H 0 0 N N N -3.893 3.042 15.791 3.920 1.609 2.390 HA 0QE 72 # # 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 K7J CBG CBF DOUB Y N 1 K7J CBF CBI SING Y N 2 K7J CBF HBF SING N N 3 K7J CBI CBJ DOUB Y N 4 K7J CBI HBI SING N N 5 K7J CBK CBJ SING Y N 6 K7J CBJ HBJ SING N N 7 K7J CBH CBK DOUB Y N 8 K7J CBK HBK SING N N 9 K7J CBG CBH SING Y N 10 K7J CBH HBH SING N N 11 K7J CBD CBG SING N N 12 K7J CAQ CBD SING N N 13 K7J CBD HBD SING N N 14 K7J CBD HBDA SING N N 15 K7J CAR CAQ SING N N 16 K7J CAQ NAP SING N N 17 K7J CAQ HAQ SING N N 18 K7J OAE CAR SING N N 19 K7J CAS CAR SING N N 20 K7J CAR HAR SING N N 21 K7J OAE HOAE SING N N 22 K7J CAS HAS SING N N 23 K7J CAS HASA SING N N 24 K7J NAP CAO SING N N 25 K7J NAP HNAP SING N N 26 K7J OBC CAO DOUB N N 27 K7J CAO CAN SING N N 28 K7J CBB CAN SING N N 29 K7J CAN NAM SING N N 30 K7J CAN HAN SING N N 31 K7J CBB CBA SING N N 32 K7J CBB HBB SING N N 33 K7J CBB HBBA SING N N 34 K7J CBA CAZ SING N N 35 K7J CBA HBA SING N N 36 K7J CBA HBAA SING N N 37 K7J NAM CAZ SING N N 38 K7J CAZ HAZ SING N N 39 K7J CAZ HAZA SING N N 40 K7J NAM CAL SING N N 41 K7J OAY CAL DOUB N N 42 K7J CAL CAK SING N N 43 K7J CAX CAK SING N N 44 K7J CAK NAJ SING N N 45 K7J CAK HAK SING N N 46 K7J CAX HAX SING N N 47 K7J CAX HAXA SING N N 48 K7J CAX HAXB SING N N 49 K7J NAJ C SING N N 50 K7J NAJ HNAJ SING N N 51 K7J C O DOUB N N 52 K7J C CA SING N N 53 K7J CA CB SING N N 54 K7J CA N SING N N 55 K7J CA HA SING N N 56 K7J CB HB SING N N 57 K7J CB HBC SING N N 58 K7J CB HBE SING N N 59 K7J N CAF SING N N 60 K7J N HN SING N N 61 K7J OAU CAF DOUB N N 62 K7J CAF CAE SING N N 63 K7J CAE CAD SING N N 64 K7J CAE HAE SING N N 65 K7J CAE HAEA SING N N 66 K7J CAD CAB SING N N 67 K7J CAD HAD SING N N 68 K7J CAD HADA SING N N 69 K7J OAA CAB DOUB N N 70 K7J CAB OAC SING N N 71 K7J OAC HOAC SING N N 72 K7J CAS CL1 SING N N 73 # # 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 K7J SMILES ACDLabs 12.01 "O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2" K7J InChI InChI 1.03 "InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1" K7J InChIKey InChI 1.03 NDDWTTUSJLUGKF-CZKCSJLSSA-N K7J SMILES_CANONICAL CACTVS 3.370 "C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CCl" K7J SMILES CACTVS 3.370 "C[CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CCl" K7J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@@H](CCl)O)NC(=O)CCC(=O)O" K7J SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(CCl)O)NC(=O)CCC(=O)O" # # 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 K7J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide" K7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-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 K7J "Create component" 2007-11-12 RCSB K7J "Modify aromatic_flag" 2011-06-04 RCSB K7J "Modify descriptor" 2011-06-04 RCSB K7J "Modify subcomponent list" 2012-02-01 RCSB K7J "Other modification" 2012-02-01 RCSB K7J "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K7J _pdbx_chem_comp_synonyms.name "SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##