data_NV4 # _chem_comp.id NV4 _chem_comp.name "(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-06 _chem_comp.pdbx_modified_date 2017-09-22 _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 497.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NV4 _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 5JCB _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 NV4 C2 C1 C 0 1 Y N N -18.759 65.126 -45.292 1.620 -0.182 -1.137 C2 NV4 1 NV4 C4 C2 C 0 1 N N S -19.981 67.019 -44.137 1.219 2.253 -1.714 C4 NV4 2 NV4 C5 C3 C 0 1 N N R -19.858 66.158 -42.868 -0.235 1.997 -1.267 C5 NV4 3 NV4 C6 C4 C 0 1 N N R -18.667 65.184 -42.695 -0.728 0.618 -1.562 C6 NV4 4 NV4 O16 O1 O 0 1 N N N -20.310 66.938 -40.640 -0.996 2.004 1.028 O16 NV4 5 NV4 C13 C5 C 0 1 N N N -20.104 67.190 -41.815 -0.243 2.413 0.176 C13 NV4 6 NV4 C7 C6 C 0 1 Y N N -17.401 65.576 -41.978 -1.936 0.347 -0.702 C7 NV4 7 NV4 C12 C7 C 0 1 Y N N -16.199 65.863 -42.636 -3.193 0.720 -1.141 C12 NV4 8 NV4 C11 C8 C 0 1 Y N N -15.017 66.162 -41.930 -4.306 0.472 -0.353 C11 NV4 9 NV4 O26 O2 O 0 1 N N N -13.863 66.475 -42.631 -5.542 0.839 -0.785 O26 NV4 10 NV4 C29 C9 C 0 1 N N N -13.766 66.279 -44.046 -5.620 1.476 -2.062 C29 NV4 11 NV4 C10 C10 C 0 1 Y N N -15.011 66.269 -40.438 -4.158 -0.153 0.880 C10 NV4 12 NV4 O25 O3 O 0 1 N N N -13.895 65.772 -39.690 -5.248 -0.399 1.656 O25 NV4 13 NV4 C28 C11 C 0 1 N N N -13.067 64.842 -40.385 -5.910 -1.652 1.467 C28 NV4 14 NV4 C9 C12 C 0 1 Y N N -16.300 65.879 -39.822 -2.893 -0.527 1.317 C9 NV4 15 NV4 O24 O4 O 0 1 N N N -16.371 65.911 -38.463 -2.742 -1.139 2.522 O24 NV4 16 NV4 C27 C13 C 0 1 N N N -17.441 65.260 -37.789 -1.413 -1.495 2.908 C27 NV4 17 NV4 C8 C14 C 0 1 Y N N -17.430 65.582 -40.582 -1.785 -0.280 0.521 C8 NV4 18 NV4 O14 O5 O 0 1 N N N -20.142 68.529 -42.387 0.739 3.321 0.357 O14 NV4 19 NV4 C15 C15 C 0 1 N N N -19.720 68.473 -43.752 1.455 3.569 -0.895 C15 NV4 20 NV4 C3 C16 C 0 1 N N R -19.356 66.488 -45.434 2.151 1.220 -1.085 C3 NV4 21 NV4 S30 S1 S 0 1 N N N -18.246 67.653 -46.195 2.428 1.670 0.646 S30 NV4 22 NV4 C31 C17 C 0 1 Y N N -19.133 68.954 -46.973 4.017 0.951 0.898 C31 NV4 23 NV4 N35 N1 N 0 1 Y N N -20.465 68.928 -47.166 4.696 0.876 2.080 N35 NV4 24 NV4 C34 C18 C 0 1 Y N N -20.753 70.094 -47.791 5.872 0.240 1.792 C34 NV4 25 NV4 N33 N2 N 0 1 Y N N -19.605 70.798 -47.963 5.865 -0.031 0.517 N33 NV4 26 NV4 N32 N3 N 0 1 Y N N -18.532 70.061 -47.430 4.770 0.382 -0.015 N32 NV4 27 NV4 C17 C19 C 0 1 Y N N -18.520 64.439 -46.481 2.557 -1.209 -0.979 C17 NV4 28 NV4 C18 C20 C 0 1 Y N N -17.973 63.174 -46.395 2.099 -2.515 -0.983 C18 NV4 29 NV4 O21 O6 O 0 1 N N N -17.671 62.296 -47.383 2.773 -3.680 -0.849 O21 NV4 30 NV4 C22 C21 C 0 1 N N N -17.258 61.053 -46.782 1.773 -4.669 -0.529 C22 NV4 31 NV4 O23 O7 O 0 1 N N N -17.143 61.323 -45.375 0.560 -4.139 -1.103 O23 NV4 32 NV4 C19 C22 C 0 1 Y N N -17.651 62.553 -45.117 0.734 -2.799 -1.143 C19 NV4 33 NV4 C20 C23 C 0 1 Y N N -17.872 63.204 -43.916 -0.186 -1.778 -1.311 C20 NV4 34 NV4 C1 C24 C 0 1 Y N N -18.422 64.489 -43.977 0.287 -0.463 -1.316 C1 NV4 35 NV4 H1 H1 H 0 1 N N N -21.060 67.002 -44.350 1.340 2.365 -2.791 H1 NV4 36 NV4 H2 H2 H 0 1 N N N -20.752 65.517 -42.868 -0.873 2.702 -1.801 H2 NV4 37 NV4 H3 H3 H 0 1 N N N -19.086 64.396 -42.052 -1.032 0.574 -2.608 H3 NV4 38 NV4 H4 H4 H 0 1 N N N -16.177 65.855 -43.716 -3.307 1.206 -2.098 H4 NV4 39 NV4 H5 H5 H 0 1 N N N -12.770 66.592 -44.393 -6.659 1.716 -2.286 H5 NV4 40 NV4 H6 H6 H 0 1 N N N -13.918 65.215 -44.280 -5.030 2.393 -2.047 H6 NV4 41 NV4 H7 H7 H 0 1 N N N -14.536 66.880 -44.553 -5.228 0.806 -2.827 H7 NV4 42 NV4 H8 H8 H 0 1 N N N -12.244 64.522 -39.729 -6.260 -1.726 0.438 H8 NV4 43 NV4 H9 H9 H 0 1 N N N -13.665 63.966 -40.677 -5.214 -2.465 1.674 H9 NV4 44 NV4 H10 H10 H 0 1 N N N -12.654 65.321 -41.285 -6.760 -1.719 2.146 H10 NV4 45 NV4 H11 H11 H 0 1 N N N -17.327 65.395 -36.703 -1.434 -1.975 3.886 H11 NV4 46 NV4 H12 H12 H 0 1 N N N -18.398 65.695 -38.114 -0.994 -2.185 2.174 H12 NV4 47 NV4 H13 H13 H 0 1 N N N -17.426 64.186 -38.028 -0.796 -0.598 2.956 H13 NV4 48 NV4 H14 H14 H 0 1 N N N -18.355 65.350 -40.076 -0.802 -0.574 0.858 H14 NV4 49 NV4 H15 H15 H 0 1 N N N -18.652 68.720 -43.845 2.519 3.718 -0.707 H15 NV4 50 NV4 H16 H16 H 0 1 N N N -20.311 69.159 -44.376 1.032 4.427 -1.417 H16 NV4 51 NV4 H17 H17 H 0 1 N N N -20.180 66.397 -46.157 3.107 1.251 -1.607 H17 NV4 52 NV4 H18 H18 H 0 1 N N N -21.104 68.204 -46.904 4.405 1.204 2.945 H18 NV4 53 NV4 H19 H19 H 0 1 N N N -21.737 70.413 -48.102 6.662 0.007 2.491 H19 NV4 54 NV4 H20 H20 H 0 1 N N N -18.755 64.881 -47.438 3.607 -0.989 -0.857 H20 NV4 55 NV4 H21 H21 H 0 1 N N N -18.010 60.271 -46.963 2.023 -5.627 -0.985 H21 NV4 56 NV4 H22 H22 H 0 1 N N N -17.630 62.740 -42.971 -1.237 -1.992 -1.435 H22 NV4 57 NV4 H23 H23 H 0 1 N N N -16.289 60.732 -47.192 1.671 -4.774 0.551 H23 NV4 58 # 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 NV4 N33 C34 DOUB Y N 1 NV4 N33 N32 SING Y N 2 NV4 C34 N35 SING Y N 3 NV4 N32 C31 DOUB Y N 4 NV4 O21 C22 SING N N 5 NV4 O21 C18 SING N N 6 NV4 N35 C31 SING Y N 7 NV4 C31 S30 SING N N 8 NV4 C22 O23 SING N N 9 NV4 C17 C18 DOUB Y N 10 NV4 C17 C2 SING Y N 11 NV4 C18 C19 SING Y N 12 NV4 S30 C3 SING N N 13 NV4 C3 C2 SING N N 14 NV4 C3 C4 SING N N 15 NV4 O23 C19 SING N N 16 NV4 C2 C1 DOUB Y N 17 NV4 C19 C20 DOUB Y N 18 NV4 C4 C15 SING N N 19 NV4 C4 C5 SING N N 20 NV4 C29 O26 SING N N 21 NV4 C1 C20 SING Y N 22 NV4 C1 C6 SING N N 23 NV4 C15 O14 SING N N 24 NV4 C5 C6 SING N N 25 NV4 C5 C13 SING N N 26 NV4 C6 C7 SING N N 27 NV4 C12 C7 DOUB Y N 28 NV4 C12 C11 SING Y N 29 NV4 O26 C11 SING N N 30 NV4 O14 C13 SING N N 31 NV4 C7 C8 SING Y N 32 NV4 C11 C10 DOUB Y N 33 NV4 C13 O16 DOUB N N 34 NV4 C8 C9 DOUB Y N 35 NV4 C10 C9 SING Y N 36 NV4 C10 O25 SING N N 37 NV4 C28 O25 SING N N 38 NV4 C9 O24 SING N N 39 NV4 O24 C27 SING N N 40 NV4 C4 H1 SING N N 41 NV4 C5 H2 SING N N 42 NV4 C6 H3 SING N N 43 NV4 C12 H4 SING N N 44 NV4 C29 H5 SING N N 45 NV4 C29 H6 SING N N 46 NV4 C29 H7 SING N N 47 NV4 C28 H8 SING N N 48 NV4 C28 H9 SING N N 49 NV4 C28 H10 SING N N 50 NV4 C27 H11 SING N N 51 NV4 C27 H12 SING N N 52 NV4 C27 H13 SING N N 53 NV4 C8 H14 SING N N 54 NV4 C15 H15 SING N N 55 NV4 C15 H16 SING N N 56 NV4 C3 H17 SING N N 57 NV4 N35 H18 SING N N 58 NV4 C34 H19 SING N N 59 NV4 C17 H20 SING N N 60 NV4 C22 H21 SING N N 61 NV4 C20 H22 SING N N 62 NV4 C22 H23 SING N N 63 # 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 NV4 SMILES ACDLabs 12.01 "c25c(C(C1C(COC1=O)C2Sc3ncnn3)c4cc(c(c(c4)OC)OC)OC)cc6c(c5)OCO6" NV4 InChI InChI 1.03 "InChI=1S/C24H23N3O7S/c1-29-17-4-11(5-18(30-2)21(17)31-3)19-12-6-15-16(34-10-33-15)7-13(12)22(35-24-25-9-26-27-24)14-8-32-23(28)20(14)19/h4-7,9,14,19-20,22H,8,10H2,1-3H3,(H,25,26,27)/t14-,19-,20+,22+/m1/s1" NV4 InChIKey InChI 1.03 WBKYKDGMCNMECE-QXHRYPSCSA-N NV4 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@@H](COC3=O)[C@@H](Sc4[nH]cnn4)c5cc6OCOc6cc25" NV4 SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Sc4[nH]cnn4)c5cc6OCOc6cc25" NV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@H]5[C@@H]2C(=O)OC5)Sc6[nH]cnn6)OCO4" NV4 SMILES "OpenEye OEToolkits" 2.0.4 "COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Sc6[nH]cnn6)OCO4" # 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 NV4 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one" NV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(5~{R},5~{a}~{S},8~{a}~{R},9~{R})-5-(4~{H}-1,2,4-triazol-3-ylsulfanyl)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NV4 "Create component" 2016-05-06 PDBJ NV4 "Initial release" 2017-09-27 RCSB #