data_RX4 # _chem_comp.id RX4 _chem_comp.name "N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H31 N4 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2; RXP407" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-15 _chem_comp.pdbx_modified_date 2020-01-26 _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 498.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RX4 _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 2X97 _chem_comp.pdbx_subcomponent_list "ACE ASP RT1 ALA NH2" _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 RX4 CAX CAX C 0 1 N N N 24.600 5.264 46.506 -6.473 1.255 0.508 C ACE 1 RX4 CAA CAA C 0 1 N N N 23.582 6.241 45.848 -7.371 1.853 1.561 CH3 ACE 2 RX4 OAE OAE O 0 1 N N N 25.734 5.668 46.859 -6.953 0.786 -0.502 O ACE 3 RX4 CBB CBB C 0 1 N N N 25.181 1.895 46.091 -2.990 0.216 0.219 C ASP 4 RX4 OAI OAI O 0 1 N N N 24.346 1.945 45.170 -2.835 0.223 1.421 O ASP 5 RX4 CBF CBF C 0 1 N N S 25.039 2.909 47.238 -4.259 0.765 -0.381 CA ASP 6 RX4 CAR CAR C 0 1 N N N 24.460 2.284 48.467 -3.920 1.926 -1.318 CB ASP 7 RX4 CAZ CAZ C 0 1 N N N 24.814 3.231 49.638 -3.286 3.041 -0.527 CG ASP 8 RX4 OAK OAK O 0 1 N N N 26.022 3.373 49.982 -2.973 4.198 -1.131 OD1 ASP 9 RX4 OAG OAG O 0 1 N N N 23.873 3.848 50.130 -3.061 2.894 0.651 OD2 ASP 10 RX4 NAU NAU N 0 1 N N N 24.172 3.998 46.665 -5.138 1.242 0.689 N ASP 11 RX4 CAP CAP C 0 1 Y N N 28.171 3.265 44.732 -2.644 -3.257 -1.114 C1 RT1 12 RX4 CAN CAN C 0 1 Y N N 28.042 4.642 44.615 -3.614 -4.194 -0.810 C2 RT1 13 RX4 CAM CAM C 0 1 Y N N 27.323 5.065 43.474 -3.443 -5.040 0.269 C3 RT1 14 RX4 CAO CAO C 0 1 Y N N 26.773 4.178 42.519 -2.302 -4.951 1.044 C4 RT1 15 RX4 CAQ CAQ C 0 1 Y N N 26.937 2.791 42.668 -1.332 -4.015 0.740 C5 RT1 16 RX4 CBC CBC C 0 1 Y N N 27.660 2.352 43.775 -1.503 -3.167 -0.339 C6 RT1 17 RX4 CAS CAS C 0 1 N N N 27.850 0.849 44.103 -0.445 -2.146 -0.670 C7 RT1 18 RX4 CBG CBG C 0 1 N N R 26.507 0.389 44.788 -0.793 -0.815 0.001 C8 RT1 19 RX4 P1 P1 P 0 1 N N N 26.519 -1.353 45.266 0.566 0.371 -0.262 P1 RT1 20 RX4 O4 O4 O 0 1 N N N 25.172 -1.763 45.836 0.257 1.729 0.545 O1 RT1 21 RX4 O3 O3 O 0 1 N N N 27.435 -1.658 46.430 0.686 0.672 -1.707 O2 RT1 22 RX4 NAW NAW N 0 1 N N N 26.273 1.128 46.025 -2.026 -0.282 -0.582 N RT1 23 RX4 CAT CAT C 0 1 N N N 26.906 -2.300 43.801 2.128 -0.351 0.339 C9 RT1 24 RX4 CBD CBD C 0 1 N N S 27.355 -3.750 44.011 3.289 0.585 -0.005 CA RT1 25 RX4 CAB CAB C 0 1 N N N 27.055 -4.699 42.746 3.269 1.789 0.939 C11 RT1 26 RX4 CBA CBA C 0 1 N N N 28.930 -3.715 44.087 4.593 -0.154 0.150 C RT1 27 RX4 OAH OAH O 0 1 N N N 29.562 -2.793 43.548 4.594 -1.314 0.501 O RT1 28 RX4 N N N 0 1 N N N 29.532 -4.748 44.661 5.758 0.476 -0.101 N ALA 29 RX4 CA CA C 0 1 N N S 31.042 -4.776 44.688 7.026 -0.242 0.049 CA ALA 30 RX4 CB CB C 0 1 N N N 31.523 -5.983 45.506 7.332 -1.011 -1.237 CB ALA 31 RX4 C C C 0 1 N N N 31.475 -4.950 43.192 8.132 0.744 0.321 C ALA 32 RX4 O O O 0 1 N N N 30.648 -5.448 42.356 7.886 1.930 0.383 O ALA 33 RX4 NAD NAD N 0 1 N N N 32.680 -4.535 42.843 9.396 0.308 0.496 N NH2 34 RX4 HAA1 HAA1 H 0 0 N N N 24.030 7.243 45.773 -7.114 2.903 1.704 H1 ACE 35 RX4 HAA2 HAA2 H 0 0 N N N 23.324 5.879 44.842 -8.410 1.774 1.241 H2 ACE 36 RX4 HAA3 HAA3 H 0 0 N N N 22.672 6.292 46.464 -7.238 1.315 2.500 H3 ACE 37 RX4 HBF HBF H 0 1 N N N 26.008 3.303 47.577 -4.764 -0.021 -0.944 HA ASP 38 RX4 HAR1 HAR1 H 0 0 N N N 23.369 2.179 48.371 -3.224 1.583 -2.084 HB2 ASP 39 RX4 HAR2 HAR2 H 0 0 N N N 24.890 1.285 48.633 -4.832 2.289 -1.792 HB3 ASP 40 RX4 HAU HAU H 0 1 N N N 23.238 3.771 46.391 -4.759 1.548 1.528 H2 ASP 41 RX4 HAK HAK H 0 1 N N N 26.081 4.024 50.671 -2.568 4.884 -0.582 HD2 ASP 42 RX4 HAP HAP H 0 1 N N N 28.686 2.869 45.595 -2.775 -2.598 -1.960 H1 RT1 43 RX4 HAN HAN H 0 1 N N N 28.456 5.332 45.335 -4.505 -4.264 -1.416 H9 RT1 44 RX4 HAM HAM H 0 1 N N N 27.186 6.125 43.323 -4.201 -5.772 0.507 H3 RT1 45 RX4 HAO HAO H 0 1 N N N 26.226 4.568 41.674 -2.169 -5.612 1.888 H4 RT1 46 RX4 HAQ HAQ H 0 1 N N N 26.521 2.095 41.955 -0.440 -3.944 1.346 H5 RT1 47 RX4 HAS1 HAS1 H 0 0 N N N 28.038 0.271 43.186 0.522 -2.494 -0.307 H6 RT1 48 RX4 HAS2 HAS2 H 0 0 N N N 28.703 0.703 44.781 -0.400 -2.007 -1.750 H7 RT1 49 RX4 HBG HBG H 0 1 N N N 25.729 0.574 44.033 -0.935 -0.974 1.070 H8 RT1 50 RX4 HAW HAW H 0 1 N N N 26.907 1.063 46.795 -2.150 -0.287 -1.544 HN2 RT1 51 RX4 HAL HAL H 0 1 N N N 25.287 -2.080 46.724 0.166 1.607 1.500 H10 RT1 52 RX4 HAT1 HAT1 H 0 0 N N N 25.994 -2.330 43.186 2.075 -0.482 1.420 H11 RT1 53 RX4 HAT2 HAT2 H 0 0 N N N 27.727 -1.779 43.287 2.289 -1.318 -0.137 H12 RT1 54 RX4 HBD HBD H 0 1 N N N 26.829 -4.134 44.897 3.185 0.928 -1.034 H13 RT1 55 RX4 HAB1 HAB1 H 0 0 N N N 27.401 -5.720 42.963 2.326 2.324 0.827 H14 RT1 56 RX4 HAB2 HAB2 H 0 0 N N N 25.973 -4.713 42.546 3.372 1.446 1.968 H15 RT1 57 RX4 HAB3 HAB3 H 0 0 N N N 27.586 -4.312 41.864 4.096 2.456 0.694 H16 RT1 58 RX4 H H H 0 1 N N N 28.999 -5.491 45.066 5.757 1.404 -0.382 H ALA 59 RX4 HA HA H 0 1 N N N 31.466 -3.868 45.142 6.950 -0.942 0.882 HA ALA 60 RX4 HB1C HB1C H 0 0 N N N 32.623 -6.000 45.523 6.532 -1.725 -1.434 HB1 ALA 61 RX4 HB2C HB2C H 0 0 N N N 31.141 -5.904 46.535 7.408 -0.312 -2.070 HB2 ALA 62 RX4 HB3C HB3C H 0 0 N N N 31.149 -6.910 45.046 8.276 -1.546 -1.125 HB3 ALA 63 RX4 HAD1 HAD1 H 0 0 N N N 32.976 -4.605 41.890 9.593 -0.641 0.446 HN1 NH2 64 RX4 HAD2 HAD2 H 0 0 N N N 33.296 -4.151 43.531 10.108 0.942 0.670 HN2 NH2 65 # 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 RX4 CAP CAN SING Y N 1 RX4 CAP CBC DOUB Y N 2 RX4 CAN CAM DOUB Y N 3 RX4 CAM CAO SING Y N 4 RX4 CAO CAQ DOUB Y N 5 RX4 CAQ CBC SING Y N 6 RX4 CBC CAS SING N N 7 RX4 CAS CBG SING N N 8 RX4 CBG NAW SING N N 9 RX4 CBG P1 SING N N 10 RX4 NAW CBB SING N N 11 RX4 CBB OAI DOUB N N 12 RX4 CBB CBF SING N N 13 RX4 CBF CAR SING N N 14 RX4 CBF NAU SING N N 15 RX4 CAR CAZ SING N N 16 RX4 CAZ OAK SING N N 17 RX4 CAZ OAG DOUB N N 18 RX4 NAU CAX SING N N 19 RX4 CAX CAA SING N N 20 RX4 CAX OAE DOUB N N 21 RX4 P1 O4 SING N N 22 RX4 P1 O3 DOUB N N 23 RX4 P1 CAT SING N N 24 RX4 CAT CBD SING N N 25 RX4 CBD CAB SING N N 26 RX4 CBD CBA SING N N 27 RX4 CBA OAH DOUB N N 28 RX4 CBA N SING N N 29 RX4 N CA SING N N 30 RX4 CA CB SING N N 31 RX4 CA C SING N N 32 RX4 C O DOUB N N 33 RX4 C NAD SING N N 34 RX4 CAP HAP SING N N 35 RX4 CAN HAN SING N N 36 RX4 CAM HAM SING N N 37 RX4 CAO HAO SING N N 38 RX4 CAQ HAQ SING N N 39 RX4 CAS HAS1 SING N N 40 RX4 CAS HAS2 SING N N 41 RX4 CBG HBG SING N N 42 RX4 NAW HAW SING N N 43 RX4 CBF HBF SING N N 44 RX4 CAR HAR1 SING N N 45 RX4 CAR HAR2 SING N N 46 RX4 NAU HAU SING N N 47 RX4 OAK HAK SING N N 48 RX4 CAA HAA1 SING N N 49 RX4 CAA HAA2 SING N N 50 RX4 CAA HAA3 SING N N 51 RX4 O4 HAL SING N N 52 RX4 CAT HAT1 SING N N 53 RX4 CAT HAT2 SING N N 54 RX4 CBD HBD SING N N 55 RX4 CAB HAB1 SING N N 56 RX4 CAB HAB2 SING N N 57 RX4 CAB HAB3 SING N N 58 RX4 N H SING N N 59 RX4 CA HA SING N N 60 RX4 CB HB1C SING N N 61 RX4 CB HB2C SING N N 62 RX4 CB HB3C SING N N 63 RX4 NAD HAD1 SING N N 64 RX4 NAD HAD2 SING N N 65 # 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 RX4 SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(=O)O)Cc1ccccc1)C" RX4 SMILES_CANONICAL CACTVS 3.370 "C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(N)=O" RX4 SMILES CACTVS 3.370 "C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](C)C(N)=O" RX4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C[P@@](=O)([C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C)O)C(=O)N[C@@H](C)C(=O)N" RX4 SMILES "OpenEye OEToolkits" 1.7.0 "CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C)O)C(=O)NC(C)C(=O)N" RX4 InChI InChI 1.03 "InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1" RX4 InChIKey InChI 1.03 OCAZUTUOYLAIOA-OSRSDYAFSA-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 RX4 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine" RX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S)-3-acetamido-4-[[(1R)-1-[[(2S)-3-[[(2S)-1-azanyl-1-oxo-propan-2-yl]amino]-2-methyl-3-oxo-propyl]-hydroxy-phosphoryl]-2-phenyl-ethyl]amino]-4-oxo-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 RX4 "Create component" 2010-03-15 EBI RX4 "Modify aromatic_flag" 2011-06-04 RCSB RX4 "Modify descriptor" 2011-06-04 RCSB RX4 "Modify synonyms" 2019-12-17 PDBE RX4 "Modify synonyms" 2020-01-26 RCSB # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 RX4 "Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2" ? ? 2 RX4 RXP407 ? ? #