data_BAV # _chem_comp.id BAV _chem_comp.name ;(3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H49 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,5-dione" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 487.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BAV _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 3DV5 _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 BAV N1 N1 N 0 1 N N N 27.308 6.518 16.859 -3.380 -2.747 0.885 N1 BAV 1 BAV C2 C2 C 0 1 N N S 27.345 5.412 15.921 -2.930 -3.404 -0.359 C2 BAV 2 BAV C4 C4 C 0 1 N N N 28.465 5.651 14.955 -1.810 -2.628 -1.001 C4 BAV 3 BAV N5 N5 N 0 1 N N N 29.720 5.723 15.462 -2.001 -1.342 -1.391 N5 BAV 4 BAV C7 C7 C 0 1 N N S 30.871 5.917 14.562 -0.855 -0.583 -1.929 C7 BAV 5 BAV C9 C9 C 0 1 N N N 31.855 6.827 15.336 -1.316 0.809 -2.341 C9 BAV 6 BAV C12 C12 C 0 1 N N R 31.140 8.153 15.808 -1.389 1.807 -1.189 C12 BAV 7 BAV C14 C14 C 0 1 N N N 32.252 9.014 16.435 -2.066 3.087 -1.697 C14 BAV 8 BAV C17 C17 C 0 1 N N N 31.731 10.303 17.129 -2.474 4.001 -0.547 C17 BAV 9 BAV C20 C20 C 0 1 N N N 30.702 10.051 18.243 -3.985 3.928 -0.327 C20 BAV 10 BAV C23 C23 C 0 1 N N N 31.271 9.113 19.332 -4.295 3.547 1.121 C23 BAV 11 BAV C26 C26 C 0 1 N N N 30.386 9.193 20.623 -5.389 2.479 1.147 C26 BAV 12 BAV C29 C29 C 0 1 N N N 28.868 8.994 20.328 -5.047 1.404 2.179 C29 BAV 13 BAV C32 C32 C 0 1 N N N 28.630 7.605 19.631 -5.695 0.078 1.776 C32 BAV 14 BAV C35 C35 C 0 1 N N N 27.108 7.389 19.232 -4.748 -1.082 2.088 C35 BAV 15 BAV C38 C38 C 0 1 N N N 27.093 6.237 18.199 -4.206 -1.662 0.800 C38 BAV 16 BAV O39 O39 O 0 1 N N N 26.883 5.096 18.607 -4.517 -1.140 -0.246 O39 BAV 17 BAV C40 C40 C 0 1 N N N 30.473 8.909 14.569 -2.204 1.241 -0.030 C40 BAV 18 BAV C44 C44 C 0 1 N N R 31.588 4.573 14.272 0.306 -0.523 -0.944 C44 BAV 19 BAV O46 O46 O 0 1 N N N 32.822 4.820 13.596 -0.135 0.074 0.277 O46 BAV 20 BAV C48 C48 C 0 1 N N N 30.721 3.602 13.443 1.438 0.315 -1.541 C48 BAV 21 BAV N51 N51 N 0 1 N N N 31.429 2.311 13.191 2.605 0.267 -0.650 N51 BAV 22 BAV C53 C53 C 0 1 N N N 30.796 1.522 12.090 3.715 1.062 -1.193 C53 BAV 23 BAV C56 C56 C 0 1 Y N N 30.731 2.294 10.727 4.892 0.988 -0.254 C56 BAV 24 BAV C57 C57 C 0 1 Y N N 31.893 2.858 10.162 5.837 -0.009 -0.407 C57 BAV 25 BAV C59 C59 C 0 1 Y N N 31.833 3.525 8.915 6.916 -0.076 0.455 C59 BAV 26 BAV C60 C60 C 0 1 Y N N 30.609 3.651 8.238 7.050 0.854 1.468 C60 BAV 27 BAV C62 C62 C 0 1 Y N N 29.455 3.095 8.807 6.106 1.852 1.620 C62 BAV 28 BAV C64 C64 C 0 1 Y N N 29.499 2.421 10.053 5.029 1.922 0.757 C64 BAV 29 BAV C66 C66 C 0 1 N N N 33.054 4.110 8.265 7.946 -1.163 0.289 C66 BAV 30 BAV C68 C68 C 0 1 N N N 34.095 2.983 8.084 9.316 -0.534 0.032 C68 BAV 31 BAV C72 C72 C 0 1 N N N 33.662 5.234 9.109 8.004 -2.010 1.562 C72 BAV 32 BAV O76 O76 O 0 1 N N N 28.210 5.765 13.773 -0.743 -3.188 -1.184 O76 BAV 33 BAV C77 C77 C 0 1 N N N 25.974 5.210 15.184 -4.076 -3.632 -1.342 C77 BAV 34 BAV C81 C81 C 0 1 N N N 27.465 7.926 16.401 -2.941 -3.270 2.196 C81 BAV 35 BAV H2 H2 H 0 1 N N N 27.523 4.477 16.472 -2.526 -4.398 -0.085 H2 BAV 36 BAV HN5 HN5 H 0 1 N N N 29.865 5.644 16.448 -2.888 -0.935 -1.361 HN5 BAV 37 BAV H7 H7 H 0 1 N N N 30.542 6.343 13.603 -0.502 -1.107 -2.836 H7 BAV 38 BAV H9 H9 H 0 1 N N N 32.225 6.285 16.219 -0.628 1.201 -3.103 H9 BAV 39 BAV H9A H9A H 0 1 N N N 32.688 7.093 14.669 -2.310 0.732 -2.805 H9A BAV 40 BAV H12 H12 H 0 1 N N N 30.329 7.947 16.522 -0.385 2.060 -0.850 H12 BAV 41 BAV H14 H14 H 0 1 N N N 32.769 8.405 17.191 -1.370 3.612 -2.355 H14 BAV 42 BAV H14A H14A H 0 0 N N N 32.914 9.333 15.616 -2.951 2.813 -2.277 H14A BAV 43 BAV H17 H17 H 0 1 N N N 32.594 10.818 17.576 -1.937 3.760 0.364 H17 BAV 44 BAV H17A H17A H 0 0 N N N 31.222 10.897 16.355 -2.224 5.037 -0.821 H17A BAV 45 BAV H20 H20 H 0 1 N N N 30.436 11.013 18.706 -4.429 4.904 -0.545 H20 BAV 46 BAV H20A H20A H 0 0 N N N 29.818 9.571 17.798 -4.412 3.183 -0.999 H20A BAV 47 BAV H23 H23 H 0 1 N N N 31.274 8.079 18.956 -3.399 3.172 1.611 H23 BAV 48 BAV H23A H23A H 0 0 N N N 32.297 9.424 19.577 -4.650 4.437 1.649 H23A BAV 49 BAV H26 H26 H 0 1 N N N 30.711 8.403 21.316 -6.339 2.944 1.407 H26 BAV 50 BAV H26A H26A H 0 0 N N N 30.513 10.198 21.052 -5.472 2.018 0.160 H26A BAV 51 BAV H29 H29 H 0 1 N N N 28.307 9.026 21.274 -3.968 1.280 2.240 H29 BAV 52 BAV H29A H29A H 0 0 N N N 28.523 9.796 19.659 -5.429 1.707 3.156 H29A BAV 53 BAV H32 H32 H 0 1 N N N 29.242 7.561 18.718 -6.624 -0.053 2.340 H32 BAV 54 BAV H32A H32A H 0 0 N N N 28.910 6.815 20.343 -5.927 0.090 0.715 H32A BAV 55 BAV H35 H35 H 0 1 N N N 26.510 7.123 20.116 -3.924 -0.719 2.702 H35 BAV 56 BAV H35A H35A H 0 0 N N N 26.670 8.307 18.813 -5.304 -1.853 2.626 H35A BAV 57 BAV H40 H40 H 0 1 N N N 30.320 9.968 14.824 -1.972 0.183 0.096 H40 BAV 58 BAV H40A H40A H 0 0 N N N 31.136 8.835 13.694 -1.957 1.779 0.885 H40A BAV 59 BAV H40B H40B H 0 0 N N N 29.504 8.444 14.335 -3.267 1.356 -0.243 H40B BAV 60 BAV H44 H44 H 0 1 N N N 31.777 4.090 15.242 0.667 -1.532 -0.745 H44 BAV 61 BAV HO46 HO46 H 0 0 N N N 32.666 4.875 12.661 -0.077 1.039 0.287 HO46 BAV 62 BAV H48 H48 H 0 1 N N N 29.794 3.395 13.997 1.710 -0.085 -2.518 H48 BAV 63 BAV H48A H48A H 0 0 N N N 30.507 4.073 12.472 1.107 1.347 -1.650 H48A BAV 64 BAV HN51 HN51 H 0 0 N N N 32.375 2.512 12.935 2.363 0.572 0.280 HN51 BAV 65 BAV H53 H53 H 0 1 N N N 31.389 0.608 11.938 4.003 0.667 -2.167 H53 BAV 66 BAV H53A H53A H 0 0 N N N 29.761 1.309 12.394 3.400 2.100 -1.300 H53A BAV 67 BAV H57 H57 H 0 1 N N N 32.835 2.781 10.684 5.732 -0.735 -1.199 H57 BAV 68 BAV H60 H60 H 0 1 N N N 30.558 4.169 7.292 7.893 0.801 2.141 H60 BAV 69 BAV H62 H62 H 0 1 N N N 28.513 3.182 8.285 6.211 2.579 2.412 H62 BAV 70 BAV H64 H64 H 0 1 N N N 28.598 2.009 10.482 4.293 2.704 0.873 H64 BAV 71 BAV H66 H66 H 0 1 N N N 32.765 4.541 7.295 7.673 -1.796 -0.556 H66 BAV 72 BAV H68 H68 H 0 1 N N N 34.342 2.880 7.017 9.589 0.099 0.877 H68 BAV 73 BAV H68A H68A H 0 0 N N N 35.006 3.231 8.649 10.061 -1.320 -0.088 H68A BAV 74 BAV H68B H68B H 0 0 N N N 33.678 2.036 8.457 9.275 0.069 -0.875 H68B BAV 75 BAV H72 H72 H 0 1 N N N 33.808 4.881 10.141 7.027 -2.458 1.745 H72 BAV 76 BAV H72A H72A H 0 0 N N N 34.632 5.529 8.682 8.748 -2.796 1.442 H72A BAV 77 BAV H72B H72B H 0 0 N N N 32.983 6.099 9.111 8.276 -1.377 2.407 H72B BAV 78 BAV H77 H77 H 0 1 N N N 25.162 5.163 15.925 -4.523 -2.674 -1.609 H77 BAV 79 BAV H77A H77A H 0 0 N N N 25.798 6.054 14.500 -3.693 -4.117 -2.240 H77A BAV 80 BAV H77B H77B H 0 0 N N N 26.001 4.272 14.610 -4.830 -4.269 -0.880 H77B BAV 81 BAV H81 H81 H 0 1 N N N 27.504 8.594 17.274 -2.013 -2.781 2.490 H81 BAV 82 BAV H81A H81A H 0 0 N N N 28.397 8.022 15.824 -3.710 -3.069 2.943 H81A BAV 83 BAV H81B H81B H 0 0 N N N 26.610 8.202 15.766 -2.779 -4.345 2.123 H81B BAV 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 BAV N1 C2 SING N N 1 BAV N1 C38 SING N N 2 BAV N1 C81 SING N N 3 BAV C2 C4 SING N N 4 BAV C2 C77 SING N N 5 BAV C4 N5 SING N N 6 BAV C4 O76 DOUB N N 7 BAV N5 C7 SING N N 8 BAV C7 C9 SING N N 9 BAV C7 C44 SING N N 10 BAV C9 C12 SING N N 11 BAV C12 C14 SING N N 12 BAV C12 C40 SING N N 13 BAV C14 C17 SING N N 14 BAV C17 C20 SING N N 15 BAV C20 C23 SING N N 16 BAV C23 C26 SING N N 17 BAV C26 C29 SING N N 18 BAV C29 C32 SING N N 19 BAV C32 C35 SING N N 20 BAV C35 C38 SING N N 21 BAV C38 O39 DOUB N N 22 BAV C44 O46 SING N N 23 BAV C44 C48 SING N N 24 BAV C48 N51 SING N N 25 BAV N51 C53 SING N N 26 BAV C53 C56 SING N N 27 BAV C56 C57 DOUB Y N 28 BAV C56 C64 SING Y N 29 BAV C57 C59 SING Y N 30 BAV C59 C60 DOUB Y N 31 BAV C59 C66 SING N N 32 BAV C60 C62 SING Y N 33 BAV C62 C64 DOUB Y N 34 BAV C66 C68 SING N N 35 BAV C66 C72 SING N N 36 BAV C2 H2 SING N N 37 BAV N5 HN5 SING N N 38 BAV C7 H7 SING N N 39 BAV C9 H9 SING N N 40 BAV C9 H9A SING N N 41 BAV C12 H12 SING N N 42 BAV C14 H14 SING N N 43 BAV C14 H14A SING N N 44 BAV C17 H17 SING N N 45 BAV C17 H17A SING N N 46 BAV C20 H20 SING N N 47 BAV C20 H20A SING N N 48 BAV C23 H23 SING N N 49 BAV C23 H23A SING N N 50 BAV C26 H26 SING N N 51 BAV C26 H26A SING N N 52 BAV C29 H29 SING N N 53 BAV C29 H29A SING N N 54 BAV C32 H32 SING N N 55 BAV C32 H32A SING N N 56 BAV C35 H35 SING N N 57 BAV C35 H35A SING N N 58 BAV C40 H40 SING N N 59 BAV C40 H40A SING N N 60 BAV C40 H40B SING N N 61 BAV C44 H44 SING N N 62 BAV O46 HO46 SING N N 63 BAV C48 H48 SING N N 64 BAV C48 H48A SING N N 65 BAV N51 HN51 SING N N 66 BAV C53 H53 SING N N 67 BAV C53 H53A SING N N 68 BAV C57 H57 SING N N 69 BAV C60 H60 SING N N 70 BAV C62 H62 SING N N 71 BAV C64 H64 SING N N 72 BAV C66 H66 SING N N 73 BAV C68 H68 SING N N 74 BAV C68 H68A SING N N 75 BAV C68 H68B SING N N 76 BAV C72 H72 SING N N 77 BAV C72 H72A SING N N 78 BAV C72 H72B SING N N 79 BAV C77 H77 SING N N 80 BAV C77 H77A SING N N 81 BAV C77 H77B SING N N 82 BAV C81 H81 SING N N 83 BAV C81 H81A SING N N 84 BAV C81 H81B SING N N 85 # # 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 BAV SMILES ACDLabs 10.04 "O=C2NC(C(O)CNCc1cccc(c1)C(C)C)CC(C)CCCCCCCCC(=O)N(C)C2C" BAV SMILES_CANONICAL CACTVS 3.341 "CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1" BAV SMILES CACTVS 3.341 "CC(C)c1cccc(CNC[CH](O)[CH]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N2)c1" BAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNCc2cccc(c2)C(C)C)O)C)C" BAV SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cccc(c2)C(C)C)O)C)C" BAV InChI InChI 1.03 "InChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1" BAV InChIKey InChI 1.03 LHBBUGLYVFZUTH-GXVHRJHYSA-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 BAV "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione" BAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BAV "Create component" 2008-07-21 RCSB BAV "Modify aromatic_flag" 2011-06-04 RCSB BAV "Modify descriptor" 2011-06-04 RCSB BAV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BAV _pdbx_chem_comp_synonyms.name "(3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,5-dione" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##