data_CMV # _chem_comp.id CMV _chem_comp.name "(2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 491.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CMV _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 3A3E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CMV C1 C1 C 0 1 N N N -30.134 -3.833 35.780 -5.798 0.603 -1.905 C1 CMV 1 CMV C2 C2 C 0 1 N N N -31.506 -4.357 33.493 -6.430 0.498 0.579 C2 CMV 2 CMV C6 C6 C 0 1 N N N -29.433 -3.272 34.525 -5.327 -0.712 -1.281 C6 CMV 3 CMV C12 C12 C 0 1 N N S -30.044 -3.993 33.313 -5.728 -0.781 0.205 C12 CMV 4 CMV C13 C13 C 0 1 N N R -27.802 -4.940 33.246 -3.362 -0.314 0.540 C13 CMV 5 CMV C14 C14 C 0 1 N N R -27.139 -4.867 31.806 -2.091 -0.886 1.172 C14 CMV 6 CMV C15 C15 C 0 1 N N N -28.017 -5.610 30.846 -2.098 -2.387 1.043 C15 CMV 7 CMV C16 C16 C 0 1 N N N -29.686 -1.759 34.602 -5.899 -1.906 -2.049 C16 CMV 8 CMV O1 O1 O 0 1 N N N -31.887 -5.529 33.904 -7.724 0.671 0.264 O1 CMV 9 CMV O2 O2 O 0 1 N N N -32.330 -3.469 33.161 -5.829 1.369 1.162 O2 CMV 10 CMV N3 N3 N 0 1 N N N -29.205 -5.148 33.039 -4.579 -0.969 1.096 N3 CMV 11 CMV S1 S1 S 0 1 N N N -27.767 -3.602 34.314 -3.492 -0.789 -1.239 S1 CMV 12 CMV O4 O4 O 0 1 N N N -28.840 -5.080 30.114 -1.213 -2.945 0.440 O4 CMV 13 CMV N1 N1 N 0 1 N N N -27.005 -3.477 31.361 -0.917 -0.342 0.485 N1 CMV 14 CMV CAL CAL C 0 1 N N N -25.951 -2.721 31.598 0.267 -0.273 1.125 CAL CMV 15 CMV OAV OAV O 0 1 N N N -24.982 -3.103 32.200 0.360 -0.661 2.270 OAV CMV 16 CMV CAM CAM C 0 1 N N R -26.116 -1.327 31.125 1.474 0.287 0.418 CAM CMV 17 CMV CAW CAW C 0 1 Y N N -26.562 -0.414 32.148 1.200 1.710 0.005 CAW CMV 18 CMV CBD CBD C 0 1 Y N N -25.826 -0.265 33.321 0.838 1.994 -1.298 CBD CMV 19 CMV CBG CBG C 0 1 Y N N -26.295 0.651 34.244 0.586 3.299 -1.677 CBG CMV 20 CMV CBH CBH C 0 1 Y N N -27.439 1.388 33.968 0.697 4.321 -0.752 CBH CMV 21 CMV CBF CBF C 0 1 Y N N -28.163 1.231 32.787 1.060 4.037 0.551 CBF CMV 22 CMV CBC CBC C 0 1 Y N N -27.715 0.307 31.857 1.306 2.731 0.931 CBC CMV 23 CMV NAN NAN N 0 1 N N N -25.091 -0.589 30.476 2.631 0.254 1.324 NAN CMV 24 CMV NAG NAG N 0 1 N N N -23.872 -0.486 30.583 3.795 0.103 0.626 NAG CMV 25 CMV CAE CAE C 0 1 N N N -23.532 0.303 29.608 4.115 -1.098 0.099 CAE CMV 26 CMV OAS OAS O 0 1 N N N -24.501 0.767 29.021 3.368 -2.046 0.220 OAS CMV 27 CMV CAQ CAQ C 0 1 N N N -22.941 -1.149 31.494 4.692 1.244 0.443 CAQ CMV 28 CMV CAU CAU C 0 1 N N N -21.830 -1.679 30.591 6.149 0.790 0.495 CAU CMV 29 CMV NAO NAO N 0 1 N N N -21.384 -0.575 29.746 6.375 -0.311 -0.441 NAO CMV 30 CMV CAI CAI C 0 1 N N N -22.216 0.411 29.300 5.412 -1.238 -0.639 CAI CMV 31 CMV OAT OAT O 0 1 N N N -21.826 1.371 28.661 5.593 -2.166 -1.401 OAT CMV 32 CMV CBB CBB C 0 1 N N N -19.955 -0.677 29.462 7.644 -0.407 -1.167 CBB CMV 33 CMV CBE CBE C 0 1 N N N -19.471 0.434 28.542 8.638 -1.235 -0.351 CBE CMV 34 CMV H1 H1 H 0 1 N N N -29.396 -3.966 36.584 -6.885 0.656 -1.863 H1 CMV 35 CMV H1A H1A H 0 1 N N N -30.912 -3.130 36.110 -5.371 1.440 -1.353 H1A CMV 36 CMV H1B H1B H 0 1 N N N -30.594 -4.803 35.540 -5.471 0.649 -2.944 H1B CMV 37 CMV H12 H12 H 0 1 N N N -30.057 -3.313 32.448 -6.418 -1.614 0.345 H12 CMV 38 CMV H13 H13 H 0 1 N N N -27.189 -5.714 33.731 -3.406 0.768 0.663 H13 CMV 39 CMV H14 H14 H 0 1 N N N -26.135 -5.314 31.847 -2.054 -0.612 2.226 H14 CMV 40 CMV H15 H15 H 0 1 N N N -27.916 -6.684 30.798 -2.894 -2.964 1.491 H15 CMV 41 CMV H16 H16 H 0 1 N N N -29.746 -1.450 35.656 -5.572 -1.859 -3.088 H16 CMV 42 CMV H16A H16A H 0 0 N N N -28.860 -1.224 34.110 -5.543 -2.832 -1.598 H16A CMV 43 CMV H16B H16B H 0 0 N N N -30.632 -1.520 34.095 -6.988 -1.877 -2.009 H16B CMV 44 CMV HO1 HO1 H 0 1 N N N -32.836 -5.573 33.902 -8.131 1.508 0.525 HO1 CMV 45 CMV HN3 HN3 H 0 1 N N N -29.496 -5.886 33.648 -4.782 -0.627 2.024 HN3 CMV 46 CMV HN1 HN1 H 0 1 N N N -27.762 -3.076 30.844 -0.992 -0.032 -0.431 HN1 CMV 47 CMV HAM HAM H 0 1 N N N -26.833 -1.617 30.343 1.688 -0.313 -0.466 HAM CMV 48 CMV HBD HBD H 0 1 N N N -24.929 -0.839 33.501 0.751 1.196 -2.021 HBD CMV 49 CMV HBG HBG H 0 1 N N N -25.772 0.793 35.178 0.303 3.521 -2.695 HBG CMV 50 CMV HBH HBH H 0 1 N N N -27.781 2.110 34.695 0.501 5.341 -1.048 HBH CMV 51 CMV HBF HBF H 0 1 N N N -29.052 1.816 32.602 1.147 4.835 1.273 HBF CMV 52 CMV HBC HBC H 0 1 N N N -28.247 0.151 30.930 1.584 2.509 1.951 HBC CMV 53 CMV HNAN HNAN H 0 0 N N N -25.180 -0.913 29.534 2.661 1.080 1.902 HNAN CMV 54 CMV HAQ HAQ H 0 1 N N N -22.544 -0.443 32.238 4.494 1.707 -0.523 HAQ CMV 55 CMV HAQA HAQA H 0 0 N N N -23.425 -1.951 32.071 4.516 1.971 1.235 HAQA CMV 56 CMV HAU HAU H 0 1 N N N -20.993 -2.051 31.200 6.796 1.626 0.231 HAU CMV 57 CMV HAUA HAUA H 0 0 N N N -22.199 -2.512 29.974 6.386 0.456 1.505 HAUA CMV 58 CMV HBB HBB H 0 1 N N N -19.404 -0.611 30.411 7.475 -0.887 -2.131 HBB CMV 59 CMV HBBA HBBA H 0 0 N N N -19.777 -1.638 28.956 8.048 0.593 -1.326 HBBA CMV 60 CMV HBE HBE H 0 1 N N N -19.354 1.363 29.119 8.807 -0.754 0.612 HBE CMV 61 CMV HBEA HBEA H 0 0 N N N -18.503 0.151 28.103 8.234 -2.235 -0.193 HBEA CMV 62 CMV HBEB HBEB H 0 0 N N N -20.206 0.591 27.739 9.582 -1.306 -0.892 HBEB CMV 63 # 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 CMV C6 C1 SING N N 1 CMV C1 H1 SING N N 2 CMV C1 H1A SING N N 3 CMV C1 H1B SING N N 4 CMV O2 C2 DOUB N N 5 CMV C12 C2 SING N N 6 CMV C2 O1 SING N N 7 CMV C12 C6 SING N N 8 CMV S1 C6 SING N N 9 CMV C6 C16 SING N N 10 CMV N3 C12 SING N N 11 CMV C12 H12 SING N N 12 CMV C14 C13 SING N N 13 CMV N3 C13 SING N N 14 CMV C13 S1 SING N N 15 CMV C13 H13 SING N N 16 CMV C15 C14 SING N N 17 CMV N1 C14 SING N N 18 CMV C14 H14 SING N N 19 CMV O4 C15 DOUB N N 20 CMV C15 H15 SING N N 21 CMV C16 H16 SING N N 22 CMV C16 H16A SING N N 23 CMV C16 H16B SING N N 24 CMV O1 HO1 SING N N 25 CMV N3 HN3 SING N N 26 CMV N1 CAL SING N N 27 CMV N1 HN1 SING N N 28 CMV CAM CAL SING N N 29 CMV CAL OAV DOUB N N 30 CMV NAN CAM SING N N 31 CMV CAM CAW SING N N 32 CMV CAM HAM SING N N 33 CMV CBC CAW DOUB Y N 34 CMV CAW CBD SING Y N 35 CMV CBD CBG DOUB Y N 36 CMV CBD HBD SING N N 37 CMV CBH CBG SING Y N 38 CMV CBG HBG SING N N 39 CMV CBF CBH DOUB Y N 40 CMV CBH HBH SING N N 41 CMV CBC CBF SING Y N 42 CMV CBF HBF SING N N 43 CMV CBC HBC SING N N 44 CMV NAN NAG SING N N 45 CMV NAN HNAN SING N N 46 CMV CAE NAG SING N N 47 CMV NAG CAQ SING N N 48 CMV OAS CAE DOUB N N 49 CMV CAI CAE SING N N 50 CMV CAU CAQ SING N N 51 CMV CAQ HAQ SING N N 52 CMV CAQ HAQA SING N N 53 CMV NAO CAU SING N N 54 CMV CAU HAU SING N N 55 CMV CAU HAUA SING N N 56 CMV CAI NAO SING N N 57 CMV CBB NAO SING N N 58 CMV OAT CAI DOUB N N 59 CMV CBE CBB SING N N 60 CMV CBB HBB SING N N 61 CMV CBB HBBA SING N N 62 CMV CBE HBE SING N N 63 CMV CBE HBEA SING N N 64 CMV CBE HBEB 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 CMV SMILES ACDLabs 10.04 "O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NN3C(=O)C(=O)N(CC)CC3" CMV SMILES_CANONICAL CACTVS 3.341 "CCN1CCN(N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O" CMV SMILES CACTVS 3.341 "CCN1CCN(N[CH](C(=O)N[CH](C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O" CMV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1CCN(C(=O)C1=O)N[C@H](c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O" CMV SMILES "OpenEye OEToolkits" 1.5.0 "CCN1CCN(C(=O)C1=O)NC(c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O" CMV InChI InChI 1.03 "InChI=1S/C22H29N5O6S/c1-4-26-10-11-27(20(31)19(26)30)25-15(13-8-6-5-7-9-13)17(29)23-14(12-28)18-24-16(21(32)33)22(2,3)34-18/h5-9,12,14-16,18,24-25H,4,10-11H2,1-3H3,(H,23,29)(H,32,33)/t14-,15-,16+,18-/m1/s1" CMV InChIKey InChI 1.03 FLMJTSOTBGMFLJ-XLMAVXFVSA-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 CMV "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" CMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)amino]-2-phenyl-ethanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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 CMV "Create component" 2009-07-02 PDBJ CMV "Modify aromatic_flag" 2011-06-04 RCSB CMV "Modify descriptor" 2011-06-04 RCSB #