data_29P # _chem_comp.id 29P _chem_comp.name "3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N2 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Dipyrromethanone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-12 _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 436.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29P _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 4MLV _chem_comp.pdbx_subcomponent_list ? _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 29P O4A O4A O 0 1 N N N -15.123 -10.166 5.604 1.544 3.639 -0.713 O4A 29P 1 29P C9A C9A C 0 1 N N N -15.035 -10.014 6.763 2.005 3.370 0.371 C9A 29P 2 29P O3A O3A O 0 1 N N N -15.285 -8.933 7.274 2.199 4.341 1.278 O3A 29P 3 29P C8A C8A C 0 1 N N N -14.739 -11.332 7.613 2.355 1.944 0.707 C8A 29P 4 29P C7A C7A C 0 1 N N N -14.148 -11.077 8.973 2.033 1.044 -0.487 C7A 29P 5 29P C3A C3A C 0 1 Y N N -13.898 -12.301 9.871 2.384 -0.383 -0.151 C3A 29P 6 29P C2A C2A C 0 1 Y N N -14.751 -12.818 10.742 3.628 -1.008 -0.364 C2A 29P 7 29P C5A C5A C 0 1 N N N -16.215 -12.429 10.964 4.853 -0.373 -0.971 C5A 29P 8 29P C6A C6A C 0 1 N N N -16.560 -11.128 11.722 5.688 0.248 0.118 C6A 29P 9 29P O1A O1A O 0 1 N N N -15.677 -10.442 12.103 6.835 0.874 -0.191 O1A 29P 10 29P O2A O2A O 0 1 N N N -17.737 -10.943 11.906 5.327 0.182 1.269 O2A 29P 11 29P C1A C1A C 0 1 Y N N -14.118 -13.805 11.345 3.522 -2.279 0.074 C1A 29P 12 29P CHA CHA C 0 1 N N N -14.716 -14.660 12.428 4.612 -3.318 0.044 CHA 29P 13 29P NA NA N 0 1 Y N N -12.885 -13.897 10.904 2.257 -2.461 0.551 NA 29P 14 29P C4A C4A C 0 1 Y N N -12.751 -12.959 9.976 1.566 -1.293 0.415 C4A 29P 15 29P CHB CHB C 0 1 N N N -11.448 -12.610 9.193 0.134 -1.062 0.823 CHB 29P 16 29P C1B C1B C 0 1 N N S -10.620 -13.732 8.523 -0.782 -1.280 -0.382 C1B 29P 17 29P C2B C2B C 0 1 N N N -9.591 -13.261 7.630 -2.228 -1.121 0.026 C2B 29P 18 29P C5B C5B C 0 1 N N N -9.943 -12.526 6.304 -2.968 -1.947 1.047 C5B 29P 19 29P C6B C6B C 0 1 N N N -9.974 -13.411 5.032 -3.498 -3.197 0.393 C6B 29P 20 29P O1B O1B O 0 1 N N N -10.819 -13.182 4.141 -3.296 -3.396 -0.781 O1B 29P 21 29P O2B O2B O 0 1 N N N -9.091 -14.268 4.939 -4.194 -4.089 1.115 O2B 29P 22 29P NB NB N 0 1 N N N -9.828 -14.334 9.557 -0.537 -0.249 -1.398 NB 29P 23 29P C4B C4B C 0 1 N N N -8.531 -14.205 9.273 -1.687 0.430 -1.567 C4B 29P 24 29P O5B O5B O 0 1 N N N -7.611 -14.631 9.972 -1.843 1.358 -2.338 O5B 29P 25 29P C3B C3B C 0 1 N N N -8.354 -13.537 8.130 -2.725 -0.114 -0.685 C3B 29P 26 29P C7B C7B C 0 1 N N N -6.930 -13.289 7.536 -4.142 0.392 -0.599 C7B 29P 27 29P C8B C8B C 0 1 N N N -6.320 -11.915 7.884 -4.203 1.572 0.374 C8B 29P 28 29P C9B C9B C 0 1 N N N -4.843 -11.810 7.460 -5.620 2.078 0.460 C9B 29P 29 29P O3B O3B O 0 1 N N N -4.100 -12.740 7.833 -5.915 3.116 1.258 O3B 29P 30 29P O4B O4B O 0 1 N N N -4.492 -10.813 6.821 -6.491 1.550 -0.190 O4B 29P 31 29P H1 H1 H 0 1 N N N -15.538 -8.314 6.599 1.955 5.240 1.018 H1 29P 32 29P H2 H2 H 0 1 N N N -15.686 -11.875 7.746 3.419 1.875 0.937 H2 29P 33 29P H3 H3 H 0 1 N N N -14.035 -11.957 7.044 1.775 1.621 1.572 H3 29P 34 29P H4 H4 H 0 1 N N N -13.182 -10.572 8.825 0.970 1.112 -0.717 H4 29P 35 29P H5 H5 H 0 1 N N N -14.833 -10.406 9.511 2.613 1.366 -1.352 H5 29P 36 29P H6 H6 H 0 1 N N N -16.677 -12.349 9.969 5.437 -1.134 -1.489 H6 29P 37 29P H7 H7 H 0 1 N N N -16.683 -13.255 11.520 4.549 0.397 -1.681 H7 29P 38 29P H8 H8 H 0 1 N N N -16.033 -9.706 12.587 7.337 1.257 0.542 H8 29P 39 29P H9 H9 H 0 1 N N N -15.191 -15.544 11.978 5.184 -3.272 0.971 H9 29P 40 29P H10 H10 H 0 1 N N N -13.924 -14.982 13.120 4.168 -4.308 -0.060 H10 29P 41 29P H11 H11 H 0 1 N N N -15.471 -14.079 12.979 5.273 -3.126 -0.801 H11 29P 42 29P H12 H12 H 0 1 N N N -12.186 -14.545 11.207 1.908 -3.283 0.928 H12 29P 43 29P H13 H13 H 0 1 N N N -10.778 -12.103 9.903 -0.135 -1.761 1.616 H13 29P 44 29P H14 H14 H 0 1 N N N -11.736 -11.909 8.395 0.020 -0.040 1.186 H14 29P 45 29P H15 H15 H 0 1 N N N -11.285 -14.460 8.036 -0.617 -2.271 -0.805 H15 29P 46 29P H16 H16 H 0 1 N N N -9.195 -11.735 6.147 -2.288 -2.220 1.855 H16 29P 47 29P H17 H17 H 0 1 N N N -10.937 -12.071 6.424 -3.798 -1.368 1.451 H17 29P 48 29P H18 H18 H 0 1 N N N -9.163 -14.708 4.100 -4.514 -4.875 0.652 H18 29P 49 29P H19 H19 H 0 1 N N N -10.195 -14.784 10.371 0.299 -0.086 -1.862 H19 29P 50 29P H20 H20 H 0 1 N N N -6.996 -13.368 6.441 -4.472 0.717 -1.586 H20 29P 51 29P H21 H21 H 0 1 N N N -6.257 -14.070 7.920 -4.792 -0.407 -0.243 H21 29P 52 29P H22 H22 H 0 1 N N N -6.388 -11.762 8.971 -3.873 1.247 1.360 H22 29P 53 29P H23 H23 H 0 1 N N N -6.894 -11.132 7.367 -3.553 2.371 0.018 H23 29P 54 29P H24 H24 H 0 1 N N N -3.210 -12.568 7.550 -6.837 3.405 1.281 H24 29P 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 29P O1B C6B DOUB N N 1 29P O2B C6B SING N N 2 29P C6B C5B SING N N 3 29P O4A C9A DOUB N N 4 29P C5B C2B SING N N 5 29P C9A O3A SING N N 6 29P C9A C8A SING N N 7 29P O4B C9B DOUB N N 8 29P C9B O3B SING N N 9 29P C9B C8B SING N N 10 29P C7B C8B SING N N 11 29P C7B C3B SING N N 12 29P C8A C7A SING N N 13 29P C2B C3B DOUB N N 14 29P C2B C1B SING N N 15 29P C3B C4B SING N N 16 29P C1B CHB SING N N 17 29P C1B NB SING N N 18 29P C7A C3A SING N N 19 29P CHB C4A SING N N 20 29P C4B NB SING N N 21 29P C4B O5B DOUB N N 22 29P C3A C4A DOUB Y N 23 29P C3A C2A SING Y N 24 29P C4A NA SING Y N 25 29P C2A C5A SING N N 26 29P C2A C1A DOUB Y N 27 29P NA C1A SING Y N 28 29P C5A C6A SING N N 29 29P C1A CHA SING N N 30 29P C6A O2A DOUB N N 31 29P C6A O1A SING N N 32 29P O3A H1 SING N N 33 29P C8A H2 SING N N 34 29P C8A H3 SING N N 35 29P C7A H4 SING N N 36 29P C7A H5 SING N N 37 29P C5A H6 SING N N 38 29P C5A H7 SING N N 39 29P O1A H8 SING N N 40 29P CHA H9 SING N N 41 29P CHA H10 SING N N 42 29P CHA H11 SING N N 43 29P NA H12 SING N N 44 29P CHB H13 SING N N 45 29P CHB H14 SING N N 46 29P C1B H15 SING N N 47 29P C5B H16 SING N N 48 29P C5B H17 SING N N 49 29P O2B H18 SING N N 50 29P NB H19 SING N N 51 29P C7B H20 SING N N 52 29P C7B H21 SING N N 53 29P C8B H22 SING N N 54 29P C8B H23 SING N N 55 29P O3B H24 SING N N 56 # # 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 29P SMILES ACDLabs 12.01 "O=C(O)CCc1c(nc(c1CC(=O)O)C)CC2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O" 29P InChI InChI 1.03 "InChI=1S/C20H24N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h15,21H,2-8H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t15-/m0/s1" 29P InChIKey InChI 1.03 DHEOBTWDCMSDOQ-HNNXBMFYSA-N 29P SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(C[C@@H]2NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O" 29P SMILES CACTVS 3.385 "Cc1[nH]c(C[CH]2NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O" 29P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c([nH]1)C[C@H]2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O" 29P SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c([nH]1)CC2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=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 29P "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid" 29P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-(2-hydroxy-2-oxoethyl)-2-[[(2S)-3-(2-hydroxy-2-oxoethyl)-4-(3-hydroxy-3-oxopropyl)-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-5-methyl-1H-pyrrol-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 29P "Create component" 2013-09-12 RCSB 29P "Modify atom id" 2013-12-28 RCSB 29P "Initial release" 2014-04-02 RCSB 29P "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 29P _pdbx_chem_comp_synonyms.name Dipyrromethanone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##