data_BTV # _chem_comp.id BTV _chem_comp.name "4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _chem_comp.pdbx_modified_date 2018-02-02 _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 415.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTV _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 6APW _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 BTV C16 C1 C 0 1 Y N N 54.048 21.141 18.717 6.470 1.393 0.424 C16 BTV 1 BTV C19 C2 C 0 1 N N N 54.615 24.821 19.529 9.394 -0.476 -1.011 C19 BTV 2 BTV C22 C3 C 0 1 Y N N 55.182 23.388 17.546 7.531 -1.171 0.489 C22 BTV 3 BTV N25 N1 N 0 1 Y N N 52.632 16.965 17.573 2.101 0.564 -0.560 N25 BTV 4 BTV C02 C4 C 0 1 N N N 49.085 14.224 25.127 -8.156 -1.439 0.257 C02 BTV 5 BTV C04 C5 C 0 1 N N S 47.803 14.959 23.378 -7.103 -0.132 -1.301 C04 BTV 6 BTV C05 C6 C 0 1 N N S 47.689 16.329 22.990 -5.768 0.584 -1.014 C05 BTV 7 BTV C06 C7 C 0 1 N N N 49.034 16.817 22.206 -4.660 -0.430 -0.725 C06 BTV 8 BTV C07 C8 C 0 1 N N N 49.105 16.197 20.812 -3.326 0.303 -0.568 C07 BTV 9 BTV C08 C9 C 0 1 N N N 49.804 17.080 19.779 -2.217 -0.712 -0.280 C08 BTV 10 BTV C09 C10 C 0 1 N N N 49.899 16.402 18.408 -0.883 0.021 -0.123 C09 BTV 11 BTV C10 C11 C 0 1 N N N 50.158 17.428 17.301 0.225 -0.993 0.165 C10 BTV 12 BTV C11 C12 C 0 1 Y N N 51.641 17.786 17.237 1.539 -0.271 0.320 C11 BTV 13 BTV C12 C13 C 0 1 Y N N 52.251 19.025 16.824 2.382 -0.342 1.377 C12 BTV 14 BTV C14 C14 C 0 1 N N N 54.649 19.748 16.666 4.593 0.708 1.931 C14 BTV 15 BTV C15 C15 C 0 1 Y N N 54.610 21.058 17.453 5.851 0.398 1.161 C15 BTV 16 BTV C17 C16 C 0 1 Y N N 54.045 22.354 19.391 7.621 1.115 -0.283 C17 BTV 17 BTV C18 C17 C 0 1 Y N N 54.611 23.477 18.805 8.161 -0.172 -0.256 C18 BTV 18 BTV C23 C18 C 0 1 Y N N 55.188 22.178 16.876 6.380 -0.880 1.193 C23 BTV 19 BTV C27 C19 C 0 1 N N N 46.446 16.335 25.166 -7.893 1.919 0.002 C27 BTV 20 BTV C28 C20 C 0 1 N N R 46.864 14.814 24.798 -8.306 0.624 -0.725 C28 BTV 21 BTV N03 N2 N 0 1 N N N 49.071 14.601 23.694 -7.122 -1.422 -0.594 N03 BTV 22 BTV N13 N3 N 0 1 Y N N 53.569 18.817 16.962 3.426 0.466 1.079 N13 BTV 23 BTV N24 N4 N 0 1 Y N N 53.777 17.589 17.400 3.219 0.984 -0.080 N24 BTV 24 BTV N29 N5 N 0 1 N N N 47.631 14.385 25.732 -8.885 -0.315 0.248 N29 BTV 25 BTV O01 O1 O 0 1 N N N 50.035 13.856 25.733 -8.414 -2.391 0.969 O01 BTV 26 BTV O20 O2 O 0 1 N N N 53.583 25.216 20.132 9.861 -1.597 -0.985 O20 BTV 27 BTV O21 O3 O 0 1 N N N 55.647 25.542 19.503 9.999 0.490 -1.729 O21 BTV 28 BTV S26 S1 S 0 1 N N N 47.470 17.175 24.464 -6.154 1.573 0.488 S26 BTV 29 BTV H1 H1 H 0 1 N N N 53.614 20.265 19.176 6.049 2.387 0.400 H1 BTV 30 BTV H2 H2 H 0 1 N N N 55.622 24.262 17.088 7.943 -2.168 0.515 H2 BTV 31 BTV H3 H3 H 0 1 N N N 47.360 14.296 22.620 -7.225 -0.287 -2.372 H3 BTV 32 BTV H5 H5 H 0 1 N N N 46.811 16.509 22.353 -5.490 1.232 -1.845 H5 BTV 33 BTV H6 H6 H 0 1 N N N 49.019 17.913 22.113 -4.889 -0.968 0.195 H6 BTV 34 BTV H7 H7 H 0 1 N N N 49.919 16.510 22.783 -4.590 -1.138 -1.552 H7 BTV 35 BTV H8 H8 H 0 1 N N N 49.653 15.246 20.883 -3.096 0.840 -1.488 H8 BTV 36 BTV H9 H9 H 0 1 N N N 48.079 16.004 20.466 -3.395 1.010 0.258 H9 BTV 37 BTV H10 H10 H 0 1 N N N 49.238 18.017 19.672 -2.447 -1.249 0.640 H10 BTV 38 BTV H11 H11 H 0 1 N N N 50.820 17.304 20.134 -2.148 -1.419 -1.106 H11 BTV 39 BTV H12 H12 H 0 1 N N N 50.724 15.675 18.424 -0.654 0.559 -1.043 H12 BTV 40 BTV H13 H13 H 0 1 N N N 48.954 15.880 18.199 -0.953 0.728 0.703 H13 BTV 41 BTV H14 H14 H 0 1 N N N 49.846 17.004 16.335 -0.005 -1.531 1.085 H14 BTV 42 BTV H15 H15 H 0 1 N N N 49.575 18.338 17.507 0.294 -1.701 -0.661 H15 BTV 43 BTV H16 H16 H 0 1 N N N 51.757 19.922 16.480 2.248 -0.924 2.276 H16 BTV 44 BTV H17 H17 H 0 1 N N N 54.604 19.993 15.595 4.540 0.068 2.812 H17 BTV 45 BTV H18 H18 H 0 1 N N N 55.602 19.246 16.888 4.606 1.753 2.242 H18 BTV 46 BTV H19 H19 H 0 1 N N N 53.601 22.424 20.373 8.103 1.892 -0.858 H19 BTV 47 BTV H20 H20 H 0 1 N N N 55.645 22.106 15.900 5.892 -1.651 1.769 H20 BTV 48 BTV H21 H21 H 0 1 N N N 45.435 16.562 24.797 -7.944 2.774 -0.672 H21 BTV 49 BTV H22 H22 H 0 1 N N N 46.485 16.499 26.253 -8.515 2.083 0.882 H22 BTV 50 BTV H23 H23 H 0 1 N N N 45.970 14.209 24.585 -9.029 0.847 -1.510 H23 BTV 51 BTV H25 H25 H 0 1 N N N 49.855 14.593 23.073 -6.487 -2.144 -0.724 H25 BTV 52 BTV H26 H26 H 0 1 N N N 47.359 14.188 26.674 -9.668 -0.147 0.796 H26 BTV 53 BTV H27 H27 H 0 1 N N N 55.484 26.346 19.982 10.803 0.243 -2.207 H27 BTV 54 # 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 BTV C16 C15 DOUB Y N 1 BTV C16 C17 SING Y N 2 BTV C19 C18 SING N N 3 BTV C19 O20 DOUB N N 4 BTV C19 O21 SING N N 5 BTV C22 C18 SING Y N 6 BTV C22 C23 DOUB Y N 7 BTV N25 C11 SING Y N 8 BTV N25 N24 DOUB Y N 9 BTV C02 N03 SING N N 10 BTV C02 N29 SING N N 11 BTV C02 O01 DOUB N N 12 BTV C04 C05 SING N N 13 BTV C04 N03 SING N N 14 BTV C05 C06 SING N N 15 BTV C05 S26 SING N N 16 BTV C06 C07 SING N N 17 BTV C07 C08 SING N N 18 BTV C08 C09 SING N N 19 BTV C09 C10 SING N N 20 BTV C10 C11 SING N N 21 BTV C11 C12 DOUB Y N 22 BTV C12 N13 SING Y N 23 BTV C14 C15 SING N N 24 BTV C14 N13 SING N N 25 BTV C15 C23 SING Y N 26 BTV C17 C18 DOUB Y N 27 BTV C27 C28 SING N N 28 BTV C27 S26 SING N N 29 BTV C28 N29 SING N N 30 BTV N13 N24 SING Y N 31 BTV C16 H1 SING N N 32 BTV C22 H2 SING N N 33 BTV C04 H3 SING N N 34 BTV C05 H5 SING N N 35 BTV C06 H6 SING N N 36 BTV C06 H7 SING N N 37 BTV C07 H8 SING N N 38 BTV C07 H9 SING N N 39 BTV C08 H10 SING N N 40 BTV C08 H11 SING N N 41 BTV C09 H12 SING N N 42 BTV C09 H13 SING N N 43 BTV C10 H14 SING N N 44 BTV C10 H15 SING N N 45 BTV C12 H16 SING N N 46 BTV C14 H17 SING N N 47 BTV C14 H18 SING N N 48 BTV C17 H19 SING N N 49 BTV C23 H20 SING N N 50 BTV C27 H21 SING N N 51 BTV C27 H22 SING N N 52 BTV C28 H23 SING N N 53 BTV N03 H25 SING N N 54 BTV N29 H26 SING N N 55 BTV O21 H27 SING N N 56 BTV C28 C04 SING N N 57 # 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 BTV SMILES ACDLabs 12.01 "c4c(Cn1cc(nn1)CCCCCC3C2NC(NC2CS3)=O)ccc(C(=O)O)c4" BTV InChI InChI 1.03 "InChI=1S/C20H25N5O3S/c26-19(27)14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-29-17)21-20(28)22-18/h6-9,11,16-18H,1-5,10,12H2,(H,26,27)(H2,21,22,28)/t16-,17-,18-/m0/s1" BTV InChIKey InChI 1.03 WFMFNVSBAHDHPE-BZSNNMDCSA-N BTV SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1" BTV SMILES CACTVS 3.385 "OC(=O)c1ccc(Cn2cc(CCCCC[CH]3SC[CH]4NC(=O)N[CH]34)nn2)cc1" BTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Cn2cc(nn2)CCCCC[C@H]3C4C(CS3)NC(=O)N4)C(=O)O" BTV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Cn2cc(nn2)CCCCCC3C4C(CS3)NC(=O)N4)C(=O)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 BTV "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid" BTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[4-[5-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-1,2,3-triazol-1-yl]methyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BTV "Create component" 2017-08-24 RCSB BTV "Initial release" 2018-02-07 RCSB #