data_OV1 # _chem_comp.id OV1 _chem_comp.name "N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H49 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Carmaphycin A, bound form" _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 519.738 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OV1 _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 4HRD _chem_comp.pdbx_subcomponent_list "6NA VAL SME 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 OV1 C4 C4 C 0 1 N N N 58.280 -134.444 34.272 -6.265 0.477 0.570 CA 6NA 1 OV1 C5 C5 C 0 1 N N N 59.356 -135.237 34.912 -5.012 0.702 -0.236 C 6NA 2 OV1 O1 O1 O 0 1 N N N 59.315 -136.411 34.935 -5.081 0.831 -1.440 O 6NA 3 OV1 C1 C1 C 0 1 N N N 57.111 -134.423 35.227 -7.476 0.452 -0.365 CB 6NA 4 OV1 C2 C2 C 0 1 N N N 55.947 -133.643 34.657 -8.748 0.223 0.454 CG 6NA 5 OV1 C3 C3 C 0 1 N N N 54.849 -133.534 35.684 -9.959 0.198 -0.482 CD 6NA 6 OV1 C29 C29 C 0 1 N N N 53.542 -133.360 34.963 -11.231 -0.031 0.337 C6 6NA 7 OV1 N1 N1 N 0 1 N N N 60.332 -134.598 35.451 -3.815 0.761 0.381 N VAL 8 OV1 C6 C6 C 0 1 N N S 61.374 -135.237 36.143 -2.597 0.981 -0.403 CA VAL 9 OV1 C10 C10 C 0 1 N N N 60.964 -135.359 37.536 -1.414 0.417 0.340 C VAL 10 OV1 O2 O2 O 0 1 N N N 60.386 -134.430 37.983 -1.572 -0.117 1.418 O VAL 11 OV1 C7 C7 C 0 1 N N N 62.396 -134.166 36.018 -2.394 2.482 -0.621 CB VAL 12 OV1 C8 C8 C 0 1 N N N 63.702 -134.507 36.650 -2.262 3.180 0.734 CG1 VAL 13 OV1 C9 C9 C 0 1 N N N 62.637 -133.959 34.557 -3.596 3.055 -1.375 CG2 VAL 14 OV1 N2 N2 N 0 1 N N N 61.234 -136.462 38.220 -0.179 0.504 -0.194 N SME 15 OV1 C11 C11 C 0 1 N N S 61.028 -136.572 39.638 0.972 -0.045 0.528 CA SME 16 OV1 C12 C12 C 0 1 N N N 60.270 -137.849 39.998 1.103 -1.537 0.219 CB SME 17 OV1 C13 C13 C 0 1 N N N 59.181 -138.399 39.074 -0.114 -2.282 0.771 CG SME 18 OV1 S1 S1 S 0 1 N N R 59.597 -140.036 38.693 0.043 -4.051 0.405 S SME 19 OV1 O8 O8 O 0 1 N N N 59.849 -140.162 37.237 0.030 -4.246 -1.003 OE SME 20 OV1 C14 C14 C 0 1 N N N 58.454 -141.187 39.199 -1.467 -4.752 1.125 CE SME 21 OV1 C15 C15 C 0 1 N N N 62.318 -136.536 40.403 2.225 0.671 0.094 C SME 22 OV1 O3 O3 O 0 1 N N N 63.356 -136.767 39.875 2.163 1.552 -0.737 O SME 23 OV1 N3 N3 N 0 1 N N N 62.288 -136.264 41.694 3.414 0.331 0.629 N5 04D 24 OV1 O4 O4 O 0 1 N N N 62.003 -136.947 44.251 6.028 -0.230 1.722 O6 04D 25 OV1 O7 O7 O 0 1 N N N 62.725 -139.919 41.875 5.002 -2.360 -2.492 O7 04D 26 OV1 C16 C16 C 0 1 N N S 63.441 -136.238 42.569 4.645 0.950 0.130 C20 04D 27 OV1 C17 C17 C 0 1 N N S 63.307 -137.097 43.800 5.816 -0.015 0.326 C21 04D 28 OV1 C26 C26 C 0 1 N N N 63.514 -133.770 42.200 6.117 2.963 0.287 C23 04D 29 OV1 C28 C28 C 0 1 N N N 63.616 -132.486 42.946 5.768 3.418 -1.132 C24 04D 30 OV1 C27 C27 C 0 1 N N N 64.726 -133.912 41.356 6.473 4.181 1.140 C25 04D 31 OV1 C25 C25 C 0 1 N N N 63.545 -134.876 43.189 4.915 2.243 0.902 C26 04D 32 OV1 C24 C24 C 0 1 N N N 62.467 -139.275 43.108 5.413 -1.142 -1.868 C27 04D 33 OV1 C23 C23 C 0 1 N N N 64.810 -138.729 42.643 6.602 -2.359 -0.038 C28 04D 34 OV1 C22 C22 C 0 1 N N R 63.673 -138.558 43.628 5.498 -1.348 -0.354 C29 04D 35 OV1 H40 H40 H 0 1 N N N 58.630 -133.419 34.082 -6.193 -0.476 1.096 HAC1 6NA 36 OV1 H41 H41 H 0 1 N N N 57.982 -134.911 33.322 -6.382 1.283 1.294 HAC2 6NA 37 OV1 H42 H42 H 0 1 N N N 56.789 -135.457 35.421 -7.549 1.404 -0.890 HBC1 6NA 38 OV1 H43 H43 H 0 1 N N N 57.428 -133.955 36.171 -7.359 -0.354 -1.089 HBC2 6NA 39 OV1 H44 H44 H 0 1 N N N 56.286 -132.635 34.377 -8.675 -0.729 0.979 HGC1 6NA 40 OV1 H45 H45 H 0 1 N N N 55.563 -134.161 33.766 -8.864 1.029 1.178 HGC2 6NA 41 OV1 H46 H46 H 0 1 N N N 54.818 -134.449 36.294 -10.031 1.151 -1.007 HDC1 6NA 42 OV1 H47 H47 H 0 1 N N N 55.033 -132.666 36.334 -9.842 -0.608 -1.206 HDC2 6NA 43 OV1 H48 H48 H 0 1 N N N 52.726 -133.278 35.696 -11.158 -0.983 0.862 H6C1 6NA 44 OV1 H49 H49 H 0 1 N N N 53.579 -132.446 34.353 -11.347 0.776 1.061 H6C2 6NA 45 OV1 H50 H50 H 0 1 N N N 53.364 -134.229 34.312 -12.093 -0.048 -0.329 H6C3 6NA 46 OV1 H39 H39 H 0 1 N N N 60.350 -133.601 35.374 -3.760 0.659 1.344 H VAL 47 OV1 H31 H31 H 0 1 N N N 61.696 -136.190 35.698 -2.691 0.483 -1.368 HA VAL 48 OV1 H32 H32 H 0 1 N N N 62.008 -133.236 36.459 -1.488 2.645 -1.204 HB VAL 49 OV1 H36 H36 H 0 1 N N N 63.557 -134.666 37.729 -1.406 2.772 1.271 HG11 VAL 50 OV1 H37 H37 H 0 1 N N N 64.101 -135.425 36.195 -2.117 4.249 0.579 HG12 VAL 51 OV1 H38 H38 H 0 1 N N N 64.412 -133.682 36.493 -3.168 3.017 1.317 HG13 VAL 52 OV1 H33 H33 H 0 1 N N N 63.391 -133.170 34.417 -4.502 2.891 -0.791 HG21 VAL 53 OV1 H34 H34 H 0 1 N N N 62.999 -134.896 34.109 -3.451 4.124 -1.530 HG22 VAL 54 OV1 H35 H35 H 0 1 N N N 61.698 -133.659 34.070 -3.690 2.557 -2.340 HG23 VAL 55 OV1 H30 H30 H 0 1 N N N 61.597 -137.253 37.727 -0.052 0.930 -1.056 H SME 56 OV1 H9 H9 H 0 1 N N N 60.416 -135.720 39.971 0.827 0.093 1.600 HA SME 57 OV1 H7 H7 H 0 1 N N N 59.793 -137.667 40.972 2.009 -1.926 0.684 HB2 SME 58 OV1 H8 H8 H 0 1 N N N 61.024 -138.643 40.102 1.158 -1.681 -0.860 HB3 SME 59 OV1 H5 H5 H 0 1 N N N 59.133 -137.800 38.153 -1.020 -1.893 0.306 HG2 SME 60 OV1 H6 H6 H 0 1 N N N 58.206 -138.368 39.583 -0.169 -2.138 1.850 HG3 SME 61 OV1 H2 H2 H 0 1 N N N 58.135 -141.791 38.337 -1.481 -5.830 0.962 HE1 SME 62 OV1 H3 H3 H 0 1 N N N 58.905 -141.842 39.959 -1.488 -4.547 2.196 HE2 SME 63 OV1 H4 H4 H 0 1 N N N 57.582 -140.673 39.629 -2.339 -4.302 0.651 HE3 SME 64 OV1 H10 H10 H 0 1 N N N 61.397 -136.059 42.100 3.456 -0.322 1.344 HN5 04D 65 OV1 H29 H29 H 0 1 N N N 61.874 -137.475 45.030 5.266 -0.610 2.181 HO6 04D 66 OV1 H28 H28 H 0 1 N N N 61.939 -140.362 41.578 4.927 -2.302 -3.454 HO7 04D 67 OV1 H11 H11 H 0 1 N N N 64.364 -136.487 42.024 4.534 1.176 -0.930 H20 04D 68 OV1 H21 H21 H 0 1 N N N 63.989 -136.683 44.557 6.717 0.412 -0.117 H21 04D 69 OV1 H14 H14 H 0 1 N N N 62.598 -133.805 41.592 6.969 2.283 0.251 H23 04D 70 OV1 H15 H15 H 0 1 N N N 62.726 -132.358 43.580 4.966 4.155 -1.090 H24 04D 71 OV1 H16 H16 H 0 1 N N N 64.517 -132.499 43.577 6.647 3.863 -1.597 H24A 04D 72 OV1 H17 H17 H 0 1 N N N 63.680 -131.651 42.232 5.442 2.559 -1.719 H24B 04D 73 OV1 H18 H18 H 0 1 N N N 64.673 -134.856 40.794 5.622 4.861 1.176 H25 04D 74 OV1 H19 H19 H 0 1 N N N 64.783 -133.069 40.652 6.722 3.857 2.151 H25A 04D 75 OV1 H20 H20 H 0 1 N N N 65.620 -133.916 41.997 7.330 4.694 0.702 H25B 04D 76 OV1 H12 H12 H 0 1 N N N 64.492 -134.819 43.746 4.039 2.888 0.848 H26 04D 77 OV1 H13 H13 H 0 1 N N N 62.703 -134.745 43.884 5.128 2.006 1.944 H26A 04D 78 OV1 H26 H26 H 0 1 N N N 61.655 -138.547 42.965 4.689 -0.358 -2.088 H27 04D 79 OV1 H27 H27 H 0 1 N N N 62.157 -140.030 43.845 6.391 -0.850 -2.250 H27A 04D 80 OV1 H23 H23 H 0 1 N N N 65.702 -138.205 43.017 7.568 -1.944 -0.327 H28 04D 81 OV1 H24 H24 H 0 1 N N N 65.036 -139.799 42.526 6.604 -2.572 1.031 H28A 04D 82 OV1 H25 H25 H 0 1 N N N 64.518 -138.307 41.670 6.422 -3.280 -0.592 H28B 04D 83 OV1 H22 H22 H 0 1 N N N 63.964 -138.980 44.601 4.544 -1.725 0.015 H29 04D 84 # # 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 OV1 C4 C5 SING N N 1 OV1 C4 C1 SING N N 2 OV1 C9 C7 SING N N 3 OV1 C2 C1 SING N N 4 OV1 C2 C3 SING N N 5 OV1 C5 O1 DOUB N N 6 OV1 C5 N1 SING N N 7 OV1 C29 C3 SING N N 8 OV1 N1 C6 SING N N 9 OV1 C7 C6 SING N N 10 OV1 C7 C8 SING N N 11 OV1 C6 C10 SING N N 12 OV1 O8 S1 DOUB N N 13 OV1 C10 O2 DOUB N N 14 OV1 C10 N2 SING N N 15 OV1 N2 C11 SING N N 16 OV1 S1 C13 SING N N 17 OV1 S1 C14 SING N N 18 OV1 C13 C12 SING N N 19 OV1 C11 C12 SING N N 20 OV1 C11 C15 SING N N 21 OV1 O3 C15 DOUB N N 22 OV1 C15 N3 SING N N 23 OV1 C27 C26 SING N N 24 OV1 N3 C16 SING N N 25 OV1 O7 C24 SING N N 26 OV1 C26 C28 SING N N 27 OV1 C26 C25 SING N N 28 OV1 C16 C25 SING N N 29 OV1 C16 C17 SING N N 30 OV1 C23 C22 SING N N 31 OV1 C24 C22 SING N N 32 OV1 C22 C17 SING N N 33 OV1 C17 O4 SING N N 34 OV1 C14 H2 SING N N 35 OV1 C14 H3 SING N N 36 OV1 C14 H4 SING N N 37 OV1 C13 H5 SING N N 38 OV1 C13 H6 SING N N 39 OV1 C12 H7 SING N N 40 OV1 C12 H8 SING N N 41 OV1 C11 H9 SING N N 42 OV1 N3 H10 SING N N 43 OV1 C16 H11 SING N N 44 OV1 C25 H12 SING N N 45 OV1 C25 H13 SING N N 46 OV1 C26 H14 SING N N 47 OV1 C28 H15 SING N N 48 OV1 C28 H16 SING N N 49 OV1 C28 H17 SING N N 50 OV1 C27 H18 SING N N 51 OV1 C27 H19 SING N N 52 OV1 C27 H20 SING N N 53 OV1 C17 H21 SING N N 54 OV1 C22 H22 SING N N 55 OV1 C23 H23 SING N N 56 OV1 C23 H24 SING N N 57 OV1 C23 H25 SING N N 58 OV1 C24 H26 SING N N 59 OV1 C24 H27 SING N N 60 OV1 O7 H28 SING N N 61 OV1 O4 H29 SING N N 62 OV1 N2 H30 SING N N 63 OV1 C6 H31 SING N N 64 OV1 C7 H32 SING N N 65 OV1 C9 H33 SING N N 66 OV1 C9 H34 SING N N 67 OV1 C9 H35 SING N N 68 OV1 C8 H36 SING N N 69 OV1 C8 H37 SING N N 70 OV1 C8 H38 SING N N 71 OV1 N1 H39 SING N N 72 OV1 C4 H40 SING N N 73 OV1 C4 H41 SING N N 74 OV1 C1 H42 SING N N 75 OV1 C1 H43 SING N N 76 OV1 C2 H44 SING N N 77 OV1 C2 H45 SING N N 78 OV1 C3 H46 SING N N 79 OV1 C3 H47 SING N N 80 OV1 C29 H48 SING N N 81 OV1 C29 H49 SING N N 82 OV1 C29 H50 SING N N 83 # # 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 OV1 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(CC(C)C)C(O)C(C)CO)CCS(=O)C)C(NC(=O)CCCCC)C(C)C" OV1 InChI InChI 1.03 "InChI=1S/C25H49N3O6S/c1-8-9-10-11-21(30)28-22(17(4)5)25(33)26-19(12-13-35(7)34)24(32)27-20(14-16(2)3)23(31)18(6)15-29/h16-20,22-23,29,31H,8-15H2,1-7H3,(H,26,33)(H,27,32)(H,28,30)/t18-,19+,20+,22+,23+,35-/m1/s1" OV1 InChIKey InChI 1.03 LBVOFIKOXKWSTC-WFKZTUFRSA-N OV1 SMILES_CANONICAL CACTVS 3.370 "CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO" OV1 SMILES CACTVS 3.370 "CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CC[S](C)=O)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CO" OV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[S@](=O)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CO)O" OV1 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)NC(C(C)C)C(=O)NC(CCS(=O)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 OV1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide" OV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-4-[(R)-methylsulfinyl]-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OV1 "Create component" 2012-12-10 RCSB OV1 "Initial release" 2014-01-29 RCSB OV1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OV1 _pdbx_chem_comp_synonyms.name "Carmaphycin A, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##