data_8VM # _chem_comp.id 8VM _chem_comp.name "5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 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 2017-03-07 _chem_comp.pdbx_modified_date 2018-03-09 _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 485.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8VM _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 5V39 _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 8VM C6 C1 C 0 1 N N N -9.185 -5.329 25.190 -4.458 0.464 0.227 C6 8VM 1 8VM C1 C2 C 0 1 Y N N -9.059 -9.099 26.081 -1.632 -2.266 0.114 C1 8VM 2 8VM C4 C3 C 0 1 Y N N -8.868 -6.637 25.682 -3.536 -0.674 0.210 C4 8VM 3 8VM C3 C4 C 0 1 Y N N -7.867 -7.102 26.514 -3.889 -1.985 0.374 C3 8VM 4 8VM C2 C5 C 0 1 Y N N -7.989 -8.496 26.698 -2.821 -2.848 0.312 C2 8VM 5 8VM C17 C6 C 0 1 Y N N -11.897 -10.313 26.706 1.914 -2.059 0.600 C17 8VM 6 8VM C18 C7 C 0 1 Y N N -13.187 -10.813 26.707 2.943 -1.159 0.398 C18 8VM 7 8VM C21 C8 C 0 1 Y N N -11.206 -12.176 25.407 0.702 -1.092 -1.226 C21 8VM 8 8VM C16 C9 C 0 1 Y N N -10.878 -10.987 26.045 0.795 -2.026 -0.211 C16 8VM 9 8VM C20 C10 C 0 1 Y N N -12.477 -12.699 25.406 1.722 -0.182 -1.425 C20 8VM 10 8VM C19 C11 C 0 1 Y N N -13.477 -12.005 26.062 2.849 -0.217 -0.616 C19 8VM 11 8VM C9 C12 C 0 1 Y N N -8.210 -3.174 24.925 -4.862 2.792 0.070 C9 8VM 12 8VM C22 C13 C 0 1 N N N -12.724 -13.982 24.669 1.620 0.835 -2.533 C22 8VM 13 8VM C14 C14 C 0 1 N N N -6.767 -6.332 27.136 -5.309 -2.438 0.600 C14 8VM 14 8VM C32 C15 C 0 1 N N N -9.283 -10.800 28.644 -0.163 -2.824 2.499 C32 8VM 15 8VM C34 C16 C 0 1 N N N -8.800 -10.593 23.526 -0.777 -3.235 -2.435 C34 8VM 16 8VM C28 C17 C 0 1 N N N -18.080 -9.943 26.706 6.904 1.604 2.022 C28 8VM 17 8VM C29 C18 C 0 1 N N N -19.178 -12.103 26.335 8.283 2.562 0.173 C29 8VM 18 8VM C30 C19 C 0 1 N N N -18.766 -10.586 24.460 7.866 0.101 0.273 C30 8VM 19 8VM C31 C20 C 0 1 N N N -8.802 -11.266 27.280 -0.075 -3.782 1.309 C31 8VM 20 8VM C33 C21 C 0 1 N N N -8.641 -11.211 24.897 -0.385 -3.988 -1.162 C33 8VM 21 8VM C24 C22 C 0 1 N N N -15.808 -11.806 26.510 4.984 0.582 0.060 C24 8VM 22 8VM C25 C23 C 0 1 N N S -16.837 -11.721 25.393 6.003 1.662 -0.307 C25 8VM 23 8VM C15 C24 C 0 1 N N N -9.416 -10.555 26.059 -0.325 -3.009 0.012 C15 8VM 24 8VM C27 C25 C 0 1 N N N -18.194 -11.112 25.753 7.264 1.482 0.540 C27 8VM 25 8VM N10 N1 N 0 1 Y N N -9.173 -2.461 24.377 -6.201 2.738 0.254 N10 8VM 26 8VM N11 N2 N 0 1 Y N N -8.767 -1.161 24.481 -6.637 4.073 0.189 N11 8VM 27 8VM N12 N3 N 0 1 Y N N -7.583 -1.086 25.069 -5.591 4.797 -0.019 N12 8VM 28 8VM N13 N4 N 0 1 Y N N -7.222 -2.340 25.354 -4.543 4.058 -0.085 N13 8VM 29 8VM N8 N5 N 0 1 N N N -8.079 -4.532 25.085 -3.989 1.715 0.053 N8 8VM 30 8VM O7 O1 O 0 1 N N N -10.322 -5.011 24.853 -5.650 0.279 0.394 O7 8VM 31 8VM O26 O2 O 0 1 N N N -17.010 -13.011 24.816 5.441 2.952 -0.058 O26 8VM 32 8VM O23 O3 O 0 1 N N N -14.734 -12.604 26.034 3.854 0.677 -0.810 O23 8VM 33 8VM S5 S1 S 0 1 Y N N -9.929 -7.902 25.209 -1.795 -0.573 -0.014 S5 8VM 34 8VM H1 H1 H 0 1 N N N -7.281 -9.057 27.290 -2.934 -3.917 0.416 H1 8VM 35 8VM H2 H2 H 0 1 N N N -11.680 -9.390 27.224 1.987 -2.793 1.389 H2 8VM 36 8VM H3 H3 H 0 1 N N N -13.972 -10.271 27.213 3.819 -1.188 1.029 H3 8VM 37 8VM H4 H4 H 0 1 N N N -10.427 -12.714 24.888 -0.173 -1.068 -1.859 H4 8VM 38 8VM H5 H5 H 0 1 N N N -12.575 -14.832 25.351 1.137 1.736 -2.155 H5 8VM 39 8VM H6 H6 H 0 1 N N N -13.756 -13.994 24.289 2.619 1.082 -2.892 H6 8VM 40 8VM H7 H7 H 0 1 N N N -12.022 -14.061 23.826 1.031 0.423 -3.352 H7 8VM 41 8VM H8 H8 H 0 1 N N N -7.087 -5.967 28.123 -5.783 -2.639 -0.361 H8 8VM 42 8VM H9 H9 H 0 1 N N N -5.886 -6.980 27.252 -5.309 -3.346 1.202 H9 8VM 43 8VM H10 H10 H 0 1 N N N -6.510 -5.476 26.495 -5.861 -1.656 1.121 H10 8VM 44 8VM H11 H11 H 0 1 N N N -8.776 -11.379 29.430 -1.182 -2.444 2.584 H11 8VM 45 8VM H12 H12 H 0 1 N N N -9.052 -9.732 28.769 0.104 -3.354 3.412 H12 8VM 46 8VM H13 H13 H 0 1 N N N -10.370 -10.952 28.721 0.524 -1.991 2.347 H13 8VM 47 8VM H14 H14 H 0 1 N N N -8.198 -11.155 22.798 -1.662 -2.629 -2.240 H14 8VM 48 8VM H15 H15 H 0 1 N N N -9.859 -10.626 23.230 0.045 -2.589 -2.742 H15 8VM 49 8VM H16 H16 H 0 1 N N N -8.460 -9.547 23.554 -0.994 -3.951 -3.228 H16 8VM 50 8VM H17 H17 H 0 1 N N N -17.665 -10.289 27.664 7.803 1.476 2.626 H17 8VM 51 8VM H18 H18 H 0 1 N N N -17.416 -9.180 26.273 6.476 2.588 2.213 H18 8VM 52 8VM H19 H19 H 0 1 N N N -19.077 -9.509 26.874 6.178 0.834 2.284 H19 8VM 53 8VM H20 H20 H 0 1 N N N -18.782 -12.501 27.281 8.540 2.476 -0.883 H20 8VM 54 8VM H21 H21 H 0 1 N N N -20.138 -11.599 26.523 7.855 3.546 0.363 H21 8VM 55 8VM H22 H22 H 0 1 N N N -19.330 -12.929 25.625 9.182 2.434 0.776 H22 8VM 56 8VM H23 H23 H 0 1 N N N -19.749 -10.132 24.651 8.122 0.014 -0.783 H23 8VM 57 8VM H24 H24 H 0 1 N N N -18.088 -9.828 24.040 8.764 -0.027 0.877 H24 8VM 58 8VM H25 H25 H 0 1 N N N -18.878 -11.414 23.745 7.139 -0.668 0.535 H25 8VM 59 8VM H26 H26 H 0 1 N N N -9.030 -12.339 27.193 0.918 -4.232 1.278 H26 8VM 60 8VM H27 H27 H 0 1 N N N -7.713 -11.119 27.241 -0.826 -4.565 1.416 H27 8VM 61 8VM H28 H28 H 0 1 N N N -8.971 -12.258 24.828 -1.126 -4.760 -0.953 H28 8VM 62 8VM H29 H29 H 0 1 N N N -7.572 -11.179 25.153 0.592 -4.451 -1.300 H29 8VM 63 8VM H30 H30 H 0 1 N N N -15.445 -10.799 26.765 5.442 -0.401 -0.045 H30 8VM 64 8VM H31 H31 H 0 1 N N N -16.256 -12.271 27.401 4.660 0.723 1.092 H31 8VM 65 8VM H32 H32 H 0 1 N N N -16.402 -11.069 24.621 6.259 1.575 -1.363 H32 8VM 66 8VM H33 H33 H 0 1 N N N -10.022 -2.800 23.971 -6.744 1.948 0.400 H33 8VM 67 8VM H34 H34 H 0 1 N N N -7.167 -4.941 25.125 -3.040 1.862 -0.083 H34 8VM 68 8VM H35 H35 H 0 1 N N N -16.161 -13.377 24.598 5.189 3.099 0.864 H35 8VM 69 # 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 8VM C34 C33 SING N N 1 8VM N10 N11 SING Y N 2 8VM N10 C9 SING Y N 3 8VM C30 C27 SING N N 4 8VM N11 N12 DOUB Y N 5 8VM C22 C20 SING N N 6 8VM O26 C25 SING N N 7 8VM O7 C6 DOUB N N 8 8VM C33 C15 SING N N 9 8VM C9 N8 SING N N 10 8VM C9 N13 DOUB Y N 11 8VM N12 N13 SING Y N 12 8VM N8 C6 SING N N 13 8VM C6 C4 SING N N 14 8VM S5 C4 SING Y N 15 8VM S5 C1 SING Y N 16 8VM C25 C27 SING N N 17 8VM C25 C24 SING N N 18 8VM C20 C21 DOUB Y N 19 8VM C20 C19 SING Y N 20 8VM C21 C16 SING Y N 21 8VM C4 C3 DOUB Y N 22 8VM C27 C29 SING N N 23 8VM C27 C28 SING N N 24 8VM O23 C19 SING N N 25 8VM O23 C24 SING N N 26 8VM C16 C15 SING N N 27 8VM C16 C17 DOUB Y N 28 8VM C15 C1 SING N N 29 8VM C15 C31 SING N N 30 8VM C19 C18 DOUB Y N 31 8VM C1 C2 DOUB Y N 32 8VM C3 C2 SING Y N 33 8VM C3 C14 SING N N 34 8VM C17 C18 SING Y N 35 8VM C31 C32 SING N N 36 8VM C2 H1 SING N N 37 8VM C17 H2 SING N N 38 8VM C18 H3 SING N N 39 8VM C21 H4 SING N N 40 8VM C22 H5 SING N N 41 8VM C22 H6 SING N N 42 8VM C22 H7 SING N N 43 8VM C14 H8 SING N N 44 8VM C14 H9 SING N N 45 8VM C14 H10 SING N N 46 8VM C32 H11 SING N N 47 8VM C32 H12 SING N N 48 8VM C32 H13 SING N N 49 8VM C34 H14 SING N N 50 8VM C34 H15 SING N N 51 8VM C34 H16 SING N N 52 8VM C28 H17 SING N N 53 8VM C28 H18 SING N N 54 8VM C28 H19 SING N N 55 8VM C29 H20 SING N N 56 8VM C29 H21 SING N N 57 8VM C29 H22 SING N N 58 8VM C30 H23 SING N N 59 8VM C30 H24 SING N N 60 8VM C30 H25 SING N N 61 8VM C31 H26 SING N N 62 8VM C31 H27 SING N N 63 8VM C33 H28 SING N N 64 8VM C33 H29 SING N N 65 8VM C24 H30 SING N N 66 8VM C24 H31 SING N N 67 8VM C25 H32 SING N N 68 8VM N10 H33 SING N N 69 8VM N8 H34 SING N N 70 8VM O26 H35 SING N N 71 # 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 8VM SMILES ACDLabs 12.01 "C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(CC)CC)s2)C)(Nc3nnnn3)=O" 8VM InChI InChI 1.03 "InChI=1S/C25H35N5O3S/c1-8-25(9-2,17-10-11-18(15(3)12-17)33-14-19(31)24(5,6)7)20-13-16(4)21(34-20)22(32)26-23-27-29-30-28-23/h10-13,19,31H,8-9,14H2,1-7H3,(H2,26,27,28,29,30,32)/t19-/m1/s1" 8VM InChIKey InChI 1.03 XZOVDHKWBOZRPS-LJQANCHMSA-N 8VM SMILES_CANONICAL CACTVS 3.385 "CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[C@@H](O)C(C)(C)C)c(C)c3" 8VM SMILES CACTVS 3.385 "CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[CH](O)C(C)(C)C)c(C)c3" 8VM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(CC)(c1ccc(c(c1)C)OC[C@H](C(C)(C)C)O)c2cc(c(s2)C(=O)Nc3[nH]nnn3)C" 8VM SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2cc(c(s2)C(=O)Nc3[nH]nnn3)C" # 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 8VM "SYSTEMATIC NAME" ACDLabs 12.01 "5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide" 8VM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[3-[4-[(2~{S})-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-3-methyl-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8VM "Create component" 2017-03-07 RCSB 8VM "Initial release" 2018-03-14 RCSB #