data_OV2 # _chem_comp.id OV2 _chem_comp.name "N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H52 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Carmaphycin A analogue, bound from" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 528.725 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OV2 _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 4HRC _chem_comp.pdbx_subcomponent_list "6NA VAL QMM 04D" _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 OV2 C4 C4 C 0 1 N N N 12.601 -136.840 22.430 6.038 -0.531 0.430 CA 6NA 1 OV2 C5 C5 C 0 1 N N N 12.040 -137.770 21.373 4.775 -0.740 -0.366 C 6NA 2 OV2 O1 O1 O 0 1 N N N 12.569 -138.848 21.169 4.829 -0.845 -1.573 O 6NA 3 OV2 C1 C1 C 0 1 N N N 12.229 -137.282 23.838 7.238 -0.490 -0.520 CB 6NA 4 OV2 C2 C2 C 0 1 N N N 13.471 -137.586 24.667 8.520 -0.279 0.288 CG 6NA 5 OV2 C3 C3 C 0 1 N N N 13.676 -136.553 25.768 9.719 -0.238 -0.661 CD 6NA 6 OV2 C29 C29 C 0 1 N N N 13.613 -137.211 27.131 11.002 -0.026 0.146 C6 6NA 7 OV2 N1 N1 N 0 1 N N N 10.971 -137.334 20.706 3.586 -0.809 0.264 N VAL 8 OV2 C6 C6 C 0 1 N N S 10.312 -138.057 19.635 2.358 -1.012 -0.509 CA VAL 9 OV2 C10 C10 C 0 1 N N N 11.079 -137.768 18.367 1.184 -0.460 0.259 C VAL 10 OV2 O2 O2 O 0 1 N N N 11.525 -136.638 18.196 1.357 0.052 1.345 O VAL 11 OV2 C7 C7 C 0 1 N N N 8.844 -137.614 19.598 2.151 -2.508 -0.753 CB VAL 12 OV2 C8 C8 C 0 1 N N N 8.308 -137.292 18.207 2.033 -3.232 0.590 CG1 VAL 13 OV2 C9 C9 C 0 1 N N N 7.950 -138.648 20.270 3.342 -3.068 -1.532 CG2 VAL 14 OV2 C15 C15 C 0 1 N N N 11.210 -138.532 14.984 -2.457 -0.705 0.052 C QMM 15 OV2 C14 C14 C 0 1 N N N 15.545 -139.577 16.949 -0.237 3.707 0.483 CD QMM 16 OV2 C13 C13 C 0 1 N N N 14.128 -139.283 17.369 -0.106 2.231 0.758 CG QMM 17 OV2 N2 N2 N 0 1 N N N 11.267 -138.754 17.481 -0.056 -0.536 -0.262 N QMM 18 OV2 O8 O8 O 0 1 N N N 16.189 -138.718 16.363 -1.214 4.131 -0.097 OE1 QMM 19 OV2 N3 N3 N 0 1 N N N 16.031 -140.786 17.256 0.729 4.556 0.887 NE2 QMM 20 OV2 C30 C30 C 0 1 N N N 16.977 -140.987 18.352 0.598 5.992 0.625 CH1 QMM 21 OV2 C31 C31 C 0 1 N N N 15.665 -141.997 16.521 1.908 4.043 1.587 CH2 QMM 22 OV2 C11 C11 C 0 1 N N S 12.029 -138.534 16.252 -1.197 0.000 0.485 CA QMM 23 OV2 C12 C12 C 0 1 N N N 13.205 -139.499 16.180 -1.331 1.499 0.206 CB QMM 24 OV2 O3 O3 O 0 1 N N N 10.051 -138.909 15.010 -2.406 -1.571 -0.796 O QMM 25 OV2 N4 N4 N 0 1 N N N 11.830 -138.094 13.874 -3.639 -0.374 0.607 N5 04D 26 OV2 O4 O4 O 0 1 N N N 13.338 -138.403 11.526 -6.219 0.673 1.186 O6 04D 27 OV2 O7 O7 O 0 1 N N N 13.096 -140.655 13.061 -4.902 1.125 -3.441 O7 04D 28 OV2 C16 C16 C 0 1 N N S 11.213 -137.950 12.562 -4.864 -1.060 0.187 C20 04D 29 OV2 C17 C17 C 0 1 N N S 11.930 -138.625 11.375 -5.975 -0.031 -0.033 C21 04D 30 OV2 C26 C26 C 0 1 N N N 9.892 -135.668 12.545 -4.237 -3.150 1.404 C23 04D 31 OV2 C28 C28 C 0 1 N N N 9.197 -135.911 13.873 -4.602 -4.069 2.571 C24 04D 32 OV2 C27 C27 C 0 1 N N N 10.121 -134.170 12.393 -4.185 -3.965 0.110 C25 04D 33 OV2 C25 C25 C 0 1 N N N 11.211 -136.425 12.364 -5.292 -2.050 1.272 C26 04D 34 OV2 C24 C24 C 0 1 N N N 12.810 -141.000 11.703 -5.414 0.227 -2.454 C27 04D 35 OV2 C23 C23 C 0 1 N N N 10.385 -140.599 11.837 -6.596 2.065 -1.242 C28 04D 36 OV2 C22 C22 C 0 1 N N R 11.673 -140.149 11.152 -5.546 0.959 -1.117 C29 04D 37 OV2 H42 H42 H 0 1 N N N 13.697 -136.823 22.342 5.974 0.411 0.974 HAC1 6NA 38 OV2 H43 H43 H 0 1 N N N 12.204 -135.829 22.259 6.162 -1.352 1.137 HAC2 6NA 39 OV2 H44 H44 H 0 1 N N N 11.659 -136.479 24.327 7.303 -1.432 -1.064 HBC1 6NA 40 OV2 H45 H45 H 0 1 N N N 11.608 -138.188 23.777 7.114 0.330 -1.227 HBC2 6NA 41 OV2 H46 H46 H 0 1 N N N 13.360 -138.580 25.126 8.455 0.664 0.832 HGC1 6NA 42 OV2 H47 H47 H 0 1 N N N 14.351 -137.583 24.007 8.644 -1.099 0.995 HGC2 6NA 43 OV2 H48 H48 H 0 1 N N N 14.660 -136.078 25.640 9.784 -1.180 -1.206 HDC1 6NA 44 OV2 H49 H49 H 0 1 N N N 12.888 -135.788 25.698 9.596 0.583 -1.368 HDC2 6NA 45 OV2 H50 H50 H 0 1 N N N 13.763 -136.452 27.913 10.937 0.916 0.691 H6C1 6NA 46 OV2 H51 H51 H 0 1 N N N 12.629 -137.685 27.264 11.126 -0.846 0.853 H6C2 6NA 47 OV2 H52 H52 H 0 1 N N N 14.401 -137.975 27.206 11.856 0.003 -0.530 H6C3 6NA 48 OV2 H41 H41 H 0 1 N N N 10.596 -136.443 20.963 3.543 -0.725 1.230 H VAL 49 OV2 H33 H33 H 0 1 N N N 10.349 -139.138 19.837 2.442 -0.496 -1.465 HA VAL 50 OV2 H34 H34 H 0 1 N N N 8.773 -136.691 20.192 1.237 -2.659 -1.328 HB VAL 51 OV2 H38 H38 H 0 1 N N N 7.254 -136.986 18.281 1.184 -2.833 1.145 HG11 VAL 52 OV2 H39 H39 H 0 1 N N N 8.897 -136.474 17.767 1.885 -4.298 0.416 HG12 VAL 53 OV2 H40 H40 H 0 1 N N N 8.386 -138.184 17.568 2.947 -3.081 1.165 HG13 VAL 54 OV2 H35 H35 H 0 1 N N N 8.342 -138.876 21.272 3.194 -4.134 -1.706 HG21 VAL 55 OV2 H36 H36 H 0 1 N N N 6.929 -138.248 20.358 3.426 -2.552 -2.489 HG22 VAL 56 OV2 H37 H37 H 0 1 N N N 7.933 -139.567 19.665 4.256 -2.917 -0.957 HG23 VAL 57 OV2 H7 H7 H 0 1 N N N 14.053 -138.240 17.709 0.794 1.850 0.274 HG1 QMM 58 OV2 H8 H8 H 0 1 N N N 13.838 -139.958 18.188 -0.038 2.066 1.833 HG2 QMM 59 OV2 H32 H32 H 0 1 N N N 10.879 -139.658 17.663 -0.194 -0.945 -1.130 H QMM 60 OV2 H4 H4 H 0 1 N N N 17.186 -140.023 18.838 -0.337 6.181 0.098 HH1 QMM 61 OV2 H5 H5 H 0 1 N N N 16.544 -141.682 19.087 0.600 6.535 1.570 HH1A QMM 62 OV2 H6 H6 H 0 1 N N N 17.913 -141.409 17.956 1.435 6.326 0.012 HH1B QMM 63 OV2 H1 H1 H 0 1 N N N 16.188 -142.862 16.955 2.683 3.796 0.862 HH2 QMM 64 OV2 H2 H2 H 0 1 N N N 14.578 -142.153 16.590 2.283 4.804 2.273 HH2A QMM 65 OV2 H3 H3 H 0 1 N N N 15.953 -141.886 15.465 1.638 3.149 2.149 HH2B QMM 66 OV2 H11 H11 H 0 1 N N N 12.469 -137.529 16.331 -1.041 -0.158 1.552 HA QMM 67 OV2 H9 H9 H 0 1 N N N 12.829 -140.533 16.193 -2.230 1.880 0.689 HB2 QMM 68 OV2 H10 H10 H 0 1 N N N 13.764 -139.324 15.249 -1.398 1.663 -0.870 HB3 QMM 69 OV2 H12 H12 H 0 1 N N N 12.795 -137.846 13.956 -3.680 0.318 1.286 HN5 04D 70 OV2 H31 H31 H 0 1 N N N 13.500 -137.477 11.662 -5.450 1.152 1.525 HO6 04D 71 OV2 H30 H30 H 0 1 N N N 13.807 -141.197 13.383 -4.793 0.727 -4.315 HO7 04D 72 OV2 H13 H13 H 0 1 N N N 10.173 -138.305 12.596 -4.678 -1.598 -0.743 H20 04D 73 OV2 H23 H23 H 0 1 N N N 11.595 -138.110 10.463 -6.886 -0.541 -0.346 H21 04D 74 OV2 H16 H16 H 0 1 N N N 9.210 -135.987 11.743 -3.263 -2.698 1.588 H23 04D 75 OV2 H17 H17 H 0 1 N N N 8.264 -135.329 13.911 -5.577 -4.521 2.387 H24 04D 76 OV2 H18 H18 H 0 1 N N N 8.965 -136.982 13.975 -3.851 -4.853 2.665 H24A 04D 77 OV2 H19 H19 H 0 1 N N N 9.858 -135.599 14.695 -4.639 -3.489 3.493 H24B 04D 78 OV2 H20 H20 H 0 1 N N N 9.168 -133.638 12.525 -3.434 -4.749 0.204 H25 04D 79 OV2 H21 H21 H 0 1 N N N 10.839 -133.830 13.154 -5.160 -4.417 -0.075 H25A 04D 80 OV2 H22 H22 H 0 1 N N N 10.522 -133.960 11.390 -3.925 -3.310 -0.722 H25B 04D 81 OV2 H14 H14 H 0 1 N N N 11.560 -136.230 11.339 -5.392 -1.526 2.222 H26 04D 82 OV2 H15 H15 H 0 1 N N N 11.929 -136.003 13.082 -6.249 -2.495 1.000 H26A 04D 83 OV2 H28 H28 H 0 1 N N N 12.522 -142.061 11.654 -4.732 -0.616 -2.341 H27 04D 84 OV2 H29 H29 H 0 1 N N N 13.710 -140.836 11.093 -6.393 -0.137 -2.766 H27A 04D 85 OV2 H25 H25 H 0 1 N N N 10.232 -141.674 11.662 -7.537 1.635 -1.587 H28 04D 86 OV2 H26 H26 H 0 1 N N N 10.460 -140.411 12.918 -6.747 2.535 -0.271 H28A 04D 87 OV2 H27 H27 H 0 1 N N N 9.535 -140.036 11.425 -6.254 2.812 -1.959 H28B 04D 88 OV2 H24 H24 H 0 1 N N N 11.583 -140.332 10.071 -4.586 1.400 -0.848 H29 04D 89 # # 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 OV2 C22 C17 SING N N 1 OV2 C22 C24 SING N N 2 OV2 C22 C23 SING N N 3 OV2 C17 O4 SING N N 4 OV2 C17 C16 SING N N 5 OV2 C24 O7 SING N N 6 OV2 C25 C26 SING N N 7 OV2 C25 C16 SING N N 8 OV2 C27 C26 SING N N 9 OV2 C26 C28 SING N N 10 OV2 C16 N4 SING N N 11 OV2 N4 C15 SING N N 12 OV2 C15 O3 DOUB N N 13 OV2 C15 C11 SING N N 14 OV2 C12 C11 SING N N 15 OV2 C12 C13 SING N N 16 OV2 C11 N2 SING N N 17 OV2 O8 C14 DOUB N N 18 OV2 C31 N3 SING N N 19 OV2 C14 N3 SING N N 20 OV2 C14 C13 SING N N 21 OV2 N3 C30 SING N N 22 OV2 N2 C10 SING N N 23 OV2 O2 C10 DOUB N N 24 OV2 C8 C7 SING N N 25 OV2 C10 C6 SING N N 26 OV2 C7 C6 SING N N 27 OV2 C7 C9 SING N N 28 OV2 C6 N1 SING N N 29 OV2 N1 C5 SING N N 30 OV2 O1 C5 DOUB N N 31 OV2 C5 C4 SING N N 32 OV2 C4 C1 SING N N 33 OV2 C1 C2 SING N N 34 OV2 C2 C3 SING N N 35 OV2 C3 C29 SING N N 36 OV2 C31 H1 SING N N 37 OV2 C31 H2 SING N N 38 OV2 C31 H3 SING N N 39 OV2 C30 H4 SING N N 40 OV2 C30 H5 SING N N 41 OV2 C30 H6 SING N N 42 OV2 C13 H7 SING N N 43 OV2 C13 H8 SING N N 44 OV2 C12 H9 SING N N 45 OV2 C12 H10 SING N N 46 OV2 C11 H11 SING N N 47 OV2 N4 H12 SING N N 48 OV2 C16 H13 SING N N 49 OV2 C25 H14 SING N N 50 OV2 C25 H15 SING N N 51 OV2 C26 H16 SING N N 52 OV2 C28 H17 SING N N 53 OV2 C28 H18 SING N N 54 OV2 C28 H19 SING N N 55 OV2 C27 H20 SING N N 56 OV2 C27 H21 SING N N 57 OV2 C27 H22 SING N N 58 OV2 C17 H23 SING N N 59 OV2 C22 H24 SING N N 60 OV2 C23 H25 SING N N 61 OV2 C23 H26 SING N N 62 OV2 C23 H27 SING N N 63 OV2 C24 H28 SING N N 64 OV2 C24 H29 SING N N 65 OV2 O7 H30 SING N N 66 OV2 O4 H31 SING N N 67 OV2 N2 H32 SING N N 68 OV2 C6 H33 SING N N 69 OV2 C7 H34 SING N N 70 OV2 C9 H35 SING N N 71 OV2 C9 H36 SING N N 72 OV2 C9 H37 SING N N 73 OV2 C8 H38 SING N N 74 OV2 C8 H39 SING N N 75 OV2 C8 H40 SING N N 76 OV2 N1 H41 SING N N 77 OV2 C4 H42 SING N N 78 OV2 C4 H43 SING N N 79 OV2 C1 H44 SING N N 80 OV2 C1 H45 SING N N 81 OV2 C2 H46 SING N N 82 OV2 C2 H47 SING N N 83 OV2 C3 H48 SING N N 84 OV2 C3 H49 SING N N 85 OV2 C29 H50 SING N N 86 OV2 C29 H51 SING N N 87 OV2 C29 H52 SING N N 88 # # 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 OV2 SMILES ACDLabs 12.01 "O=C(NC(C(O)C(CO)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C" OV2 InChI InChI 1.03 "InChI=1S/C27H52N4O6/c1-9-10-11-12-22(33)30-24(18(4)5)27(37)28-20(13-14-23(34)31(7)8)26(36)29-21(15-17(2)3)25(35)19(6)16-32/h17-21,24-25,32,35H,9-16H2,1-8H3,(H,28,37)(H,29,36)(H,30,33)/t19-,20+,21+,24+,25+/m1/s1" OV2 InChIKey InChI 1.03 GCNGDQPTMQHXBF-SHYPXNFWSA-N OV2 SMILES_CANONICAL CACTVS 3.370 "CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO" OV2 SMILES CACTVS 3.370 "CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CO" OV2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CO)O" OV2 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)CO)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 OV2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide" OV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OV2 "Create component" 2012-12-10 RCSB OV2 "Initial release" 2014-01-29 RCSB OV2 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OV2 _pdbx_chem_comp_synonyms.name "Carmaphycin A analogue, bound from" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##