data_V69 # _chem_comp.id V69 _chem_comp.name "(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H43 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-30 _chem_comp.pdbx_modified_date 2017-01-06 _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 441.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V69 _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 5TG2 _chem_comp.pdbx_subcomponent_list "7C2 LEU GAU" _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 V69 C01 C1 C 0 1 N N N 59.413 -50.949 24.282 8.828 -0.170 -0.377 C01 7C2 1 V69 C02 C2 C 0 1 N N N 60.144 -52.157 24.860 7.407 0.154 0.091 C02 7C2 2 V69 C03 C3 C 0 1 N N N 59.405 -53.452 24.564 6.448 -0.932 -0.401 C03 7C2 3 V69 C04 C4 C 0 1 N N N 59.819 -54.082 23.255 5.028 -0.607 0.066 C04 7C2 4 V69 C05 C5 C 0 1 N N N 58.990 -55.333 22.983 4.068 -1.692 -0.426 C05 7C2 5 V69 C06 C6 C 0 1 N N R 58.949 -55.625 21.506 2.648 -1.368 0.042 C06 7C2 6 V69 C08 C7 C 0 1 N N N 61.013 -55.291 20.375 1.145 0.485 -0.032 C08 7C2 7 V69 C24 C18 C 0 1 N N N 57.982 -56.745 21.165 1.710 -2.514 -0.343 C24 7C2 8 V69 C25 C19 C 0 1 N N N 57.936 -56.978 19.661 0.860 -2.905 0.868 C25 7C2 9 V69 C26 C20 C 0 1 N N N 57.115 -55.885 18.985 -0.609 -3.000 0.450 C26 7C2 10 V69 C27 C21 C 0 1 N N N 57.233 -55.898 17.461 -0.868 -4.361 -0.198 C27 7C2 11 V69 C28 C22 C 0 1 N N N 56.882 -54.531 16.888 -2.314 -4.785 0.068 C28 7C2 12 V69 N29 N3 N 0 1 N N N 57.885 -53.615 17.386 -3.219 -3.789 -0.555 N29 7C2 13 V69 O07 O1 O 0 1 N N N 60.222 -56.088 21.180 2.198 -0.142 -0.592 O07 7C2 14 V69 O23 O4 O 0 1 N N N 60.711 -54.182 20.080 0.613 0.037 0.964 O23 7C2 15 V69 N09 N1 N 0 1 N N N 62.235 -55.918 19.944 0.691 1.639 -0.612 N LEU 16 V69 C10 C8 C 0 1 N N S 63.122 -55.189 19.077 -0.468 2.261 0.075 CA LEU 17 V69 C15 C13 C 0 1 N N N 62.405 -54.825 17.788 -1.732 1.644 -0.467 C LEU 18 V69 O22 O3 O 0 1 N N N 61.517 -55.496 17.346 -1.815 1.340 -1.638 O LEU 19 V69 C11 C9 C 0 1 N N N 64.354 -56.043 18.817 -0.473 3.768 -0.188 CB LEU 20 V69 C12 C10 C 0 1 N N N 65.232 -56.250 20.048 0.764 4.402 0.453 CG LEU 21 V69 C13 C11 C 0 1 N N N 66.381 -57.203 19.740 0.825 5.885 0.086 CD1 LEU 22 V69 C14 C12 C 0 1 N N N 65.778 -54.961 20.637 0.680 4.256 1.974 CD2 LEU 23 V69 N16 N2 N 0 1 N N N 62.850 -53.630 17.090 -2.780 1.433 0.378 N GAU 24 V69 C17 C14 C 0 1 N N S 62.172 -53.251 15.875 -3.986 0.823 -0.219 CA GAU 25 V69 C18 C15 C 0 1 N N N 61.230 -52.068 16.135 -4.371 -0.411 0.600 CB GAU 26 V69 C19 C16 C 0 1 N N N 60.072 -52.363 17.092 -4.415 -1.637 -0.315 CG GAU 27 V69 C30 C23 C 0 1 N N N 59.012 -53.308 16.538 -3.502 -2.704 0.231 CD GAU 28 V69 O31 O5 O 0 1 N N N 59.075 -53.790 15.449 -3.027 -2.604 1.342 OE1 GAU 29 V69 C20 C17 C 0 1 N N N 63.202 -52.838 14.827 -5.136 1.832 -0.196 C GAU 30 V69 O21 O2 O 0 1 N N N 63.981 -53.984 14.529 -4.822 2.931 -1.055 OXT GAU 31 V69 H1 H1 H 0 1 N N N 59.976 -50.033 24.515 9.511 0.603 -0.026 H1 7C2 32 V69 H2 H2 H 0 1 N N N 59.329 -51.059 23.191 9.132 -1.136 0.028 H2 7C2 33 V69 H3 H3 H 0 1 N N N 58.407 -50.884 24.723 8.851 -0.210 -1.466 H3 7C2 34 V69 H4 H4 H 0 1 N N N 61.150 -52.211 24.418 7.384 0.193 1.180 H4 7C2 35 V69 H5 H5 H 0 1 N N N 60.229 -52.035 25.950 7.103 1.119 -0.314 H5 7C2 36 V69 H6 H6 H 0 1 N N N 58.327 -53.239 24.525 6.472 -0.971 -1.490 H6 7C2 37 V69 H7 H7 H 0 1 N N N 59.609 -54.165 25.376 6.752 -1.897 0.004 H7 7C2 38 V69 H8 H8 H 0 1 N N N 60.883 -54.356 23.305 5.004 -0.568 1.155 H8 7C2 39 V69 H9 H9 H 0 1 N N N 59.664 -53.360 22.440 4.723 0.358 -0.339 H9 7C2 40 V69 H10 H10 H 0 1 N N N 57.965 -55.175 23.350 4.092 -1.732 -1.515 H10 7C2 41 V69 H11 H11 H 0 1 N N N 59.440 -56.188 23.509 4.373 -2.658 -0.021 H11 7C2 42 V69 H12 H12 H 0 1 N N N 58.686 -54.716 20.946 2.642 -1.241 1.125 H12 7C2 43 V69 H30 H30 H 0 1 N N N 56.976 -56.474 21.519 1.059 -2.193 -1.156 H30 7C2 44 V69 H31 H31 H 0 1 N N N 58.310 -57.669 21.664 2.299 -3.373 -0.666 H31 7C2 45 V69 H32 H32 H 0 1 N N N 57.476 -57.956 19.459 1.192 -3.871 1.248 H32 7C2 46 V69 H33 H33 H 0 1 N N N 58.960 -56.964 19.259 0.968 -2.151 1.647 H33 7C2 47 V69 H34 H34 H 0 1 N N N 57.462 -54.909 19.354 -1.244 -2.888 1.329 H34 7C2 48 V69 H35 H35 H 0 1 N N N 56.058 -56.025 19.255 -0.835 -2.208 -0.264 H35 7C2 49 V69 H36 H36 H 0 1 N N N 56.544 -56.651 17.051 -0.702 -4.290 -1.272 H36 7C2 50 V69 H37 H37 H 0 1 N N N 58.265 -56.154 17.180 -0.189 -5.101 0.227 H37 7C2 51 V69 H38 H38 H 0 1 N N N 55.882 -54.221 17.225 -2.494 -5.767 -0.369 H38 7C2 52 V69 H39 H39 H 0 1 N N N 56.905 -54.561 15.789 -2.494 -4.821 1.143 H39 7C2 53 V69 H42 H42 H 0 1 N N N 57.800 -53.205 18.294 -3.582 -3.897 -1.449 H42 7C2 54 V69 H40 H40 H 0 1 N N N 62.464 -56.845 20.242 1.094 2.019 -1.408 H LEU 55 V69 H13 H13 H 0 1 N N N 63.441 -54.260 19.573 -0.400 2.076 1.147 HA LEU 56 V69 H14 H14 H 0 1 N N N 64.023 -57.029 18.458 -0.458 3.949 -1.263 HB2 LEU 57 V69 H15 H15 H 0 1 N N N 64.958 -55.553 18.039 -1.372 4.209 0.242 HB3 LEU 58 V69 H16 H16 H 0 1 N N N 64.608 -56.726 20.819 1.660 3.900 0.088 HG LEU 59 V69 H17 H17 H 0 1 N N N 66.999 -57.336 20.640 -0.071 6.387 0.450 HD11 LEU 60 V69 H18 H18 H 0 1 N N N 65.976 -58.176 19.426 1.706 6.337 0.543 HD12 LEU 61 V69 H19 H19 H 0 1 N N N 66.998 -56.784 18.931 0.884 5.989 -0.998 HD13 LEU 62 V69 H20 H20 H 0 1 N N N 66.397 -55.192 21.516 -0.216 4.758 2.339 HD21 LEU 63 V69 H21 H21 H 0 1 N N N 66.390 -54.444 19.883 0.637 3.198 2.236 HD22 LEU 64 V69 H22 H22 H 0 1 N N N 64.942 -54.313 20.938 1.561 4.707 2.431 HD23 LEU 65 V69 H41 H41 H 0 1 N N N 63.609 -53.083 17.444 -2.736 1.670 1.318 H GAU 66 V69 H23 H23 H 0 1 N N N 61.585 -54.097 15.488 -3.776 0.529 -1.247 HA GAU 67 V69 H24 H24 H 0 1 N N N 61.824 -51.246 16.561 -3.632 -0.571 1.385 HB2 GAU 68 V69 H25 H25 H 0 1 N N N 60.804 -51.752 15.171 -5.352 -0.258 1.049 HB3 GAU 69 V69 H26 H26 H 0 1 N N N 60.489 -52.813 18.005 -5.434 -2.019 -0.361 HG2 GAU 70 V69 H27 H27 H 0 1 N N N 59.584 -51.410 17.343 -4.087 -1.355 -1.316 HG3 GAU 71 V69 H28 H28 H 0 1 N N N 63.845 -52.039 15.225 -6.049 1.349 -0.543 HO1 GAU 72 V69 H29 H29 H 0 1 N N N 62.693 -52.482 13.919 -5.280 2.196 0.821 HO2 GAU 73 V69 H43 H43 H 0 1 N N N 64.635 -53.762 13.877 -5.509 3.611 -1.089 HXT GAU 74 # 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 V69 O21 C20 SING N N 1 V69 C20 C17 SING N N 2 V69 O31 C30 DOUB N N 3 V69 C17 C18 SING N N 4 V69 C17 N16 SING N N 5 V69 C18 C19 SING N N 6 V69 C30 C19 SING N N 7 V69 C30 N29 SING N N 8 V69 C28 N29 SING N N 9 V69 C28 C27 SING N N 10 V69 N16 C15 SING N N 11 V69 O22 C15 DOUB N N 12 V69 C27 C26 SING N N 13 V69 C15 C10 SING N N 14 V69 C11 C10 SING N N 15 V69 C11 C12 SING N N 16 V69 C26 C25 SING N N 17 V69 C10 N09 SING N N 18 V69 C25 C24 SING N N 19 V69 C13 C12 SING N N 20 V69 N09 C08 SING N N 21 V69 C12 C14 SING N N 22 V69 O23 C08 DOUB N N 23 V69 C08 O07 SING N N 24 V69 C24 C06 SING N N 25 V69 O07 C06 SING N N 26 V69 C06 C05 SING N N 27 V69 C05 C04 SING N N 28 V69 C04 C03 SING N N 29 V69 C01 C02 SING N N 30 V69 C03 C02 SING N N 31 V69 C01 H1 SING N N 32 V69 C01 H2 SING N N 33 V69 C01 H3 SING N N 34 V69 C02 H4 SING N N 35 V69 C02 H5 SING N N 36 V69 C03 H6 SING N N 37 V69 C03 H7 SING N N 38 V69 C04 H8 SING N N 39 V69 C04 H9 SING N N 40 V69 C05 H10 SING N N 41 V69 C05 H11 SING N N 42 V69 C06 H12 SING N N 43 V69 C10 H13 SING N N 44 V69 C11 H14 SING N N 45 V69 C11 H15 SING N N 46 V69 C12 H16 SING N N 47 V69 C13 H17 SING N N 48 V69 C13 H18 SING N N 49 V69 C13 H19 SING N N 50 V69 C14 H20 SING N N 51 V69 C14 H21 SING N N 52 V69 C14 H22 SING N N 53 V69 C17 H23 SING N N 54 V69 C18 H24 SING N N 55 V69 C18 H25 SING N N 56 V69 C19 H26 SING N N 57 V69 C19 H27 SING N N 58 V69 C20 H28 SING N N 59 V69 C20 H29 SING N N 60 V69 C24 H30 SING N N 61 V69 C24 H31 SING N N 62 V69 C25 H32 SING N N 63 V69 C25 H33 SING N N 64 V69 C26 H34 SING N N 65 V69 C26 H35 SING N N 66 V69 C27 H36 SING N N 67 V69 C27 H37 SING N N 68 V69 C28 H38 SING N N 69 V69 C28 H39 SING N N 70 V69 N09 H40 SING N N 71 V69 N16 H41 SING N N 72 V69 N29 H42 SING N N 73 V69 O21 H43 SING N N 74 # 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 V69 SMILES ACDLabs 12.01 "CCCCCC1CCCCCNC(CCC(NC(C(NC(O1)=O)CC(C)C)=O)CO)=O" V69 InChI InChI 1.03 "InChI=1S/C23H43N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h17-20,27H,4-16H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19+,20-/m0/s1" V69 InChIKey InChI 1.03 RKQBXGIWUUASPA-ZCNNSNEGSA-N V69 SMILES_CANONICAL CACTVS 3.385 "CCCCC[C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)O1" V69 SMILES CACTVS 3.385 "CCCCC[CH]1CCCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)O1" V69 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC[C@@H]1CCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)O1)CC(C)C)CO" V69 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC1CCCCCNC(=O)CCC(NC(=O)C(NC(=O)O1)CC(C)C)CO" # 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 V69 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione" V69 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S},7~{S},17~{R})-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V69 "Create component" 2016-09-30 RCSB V69 "Initial release" 2017-01-11 RCSB #