data_JV0 # _chem_comp.id JV0 _chem_comp.name "4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 422.649 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JV0 _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 4APN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 JV0 C8 C8 C 0 1 N N N -30.815 6.257 18.429 -2.112 2.411 1.162 C8 JV0 1 JV0 C7 C7 C 0 1 Y N N -30.196 5.190 17.552 -1.496 1.037 1.086 C7 JV0 2 JV0 N1 N1 N 0 1 Y N N -29.954 3.887 17.832 -0.197 0.761 0.765 N1 JV0 3 JV0 C6 C6 C 0 1 Y N N -30.287 3.381 19.060 0.788 1.707 0.453 C6 JV0 4 JV0 C24 C24 C 0 1 Y N N -30.881 4.177 20.060 1.859 1.907 1.313 C24 JV0 5 JV0 C25 C25 C 0 1 Y N N -31.246 3.736 21.332 2.828 2.841 1.003 C25 JV0 6 JV0 C3 C3 C 0 1 Y N N -31.028 2.410 21.684 2.733 3.576 -0.165 C3 JV0 7 JV0 C2 C2 C 0 1 N N N -31.416 1.904 23.058 3.792 4.594 -0.501 C2 JV0 8 JV0 C1 C1 C 0 1 N N N -32.850 1.406 23.054 4.902 3.925 -1.314 C1 JV0 9 JV0 C4 C4 C 0 1 Y N N -30.442 1.565 20.745 1.667 3.379 -1.024 C4 JV0 10 JV0 C5 C5 C 0 1 Y N N -30.094 2.056 19.482 0.698 2.443 -0.721 C5 JV0 11 JV0 C9 C9 C 0 1 Y N N -29.749 5.395 16.248 -2.134 -0.128 1.328 C9 JV0 12 JV0 C10 C10 C 0 1 N N N -29.800 6.674 15.436 -3.581 -0.284 1.720 C10 JV0 13 JV0 N2 N2 N 0 1 N N N -31.093 6.797 14.760 -4.427 -0.179 0.523 N2 JV0 14 JV0 C11 C11 C 0 1 N N N -31.760 8.090 14.714 -5.810 -0.558 0.823 C11 JV0 15 JV0 C12 C12 C 0 1 N N N -32.921 8.048 15.713 -6.742 -0.033 -0.274 C12 JV0 16 JV0 S1 S1 S 0 1 N N N -33.526 6.426 16.084 -6.273 -0.808 -1.851 S1 JV0 17 JV0 C13 C13 C 0 1 N N N -32.839 5.153 15.060 -4.484 -0.485 -1.910 C13 JV0 18 JV0 C14 C14 C 0 1 N N N -31.740 5.655 14.114 -3.862 -0.947 -0.588 C14 JV0 19 JV0 C15 C15 C 0 1 Y N N -29.257 4.189 15.789 -1.208 -1.169 1.148 C15 JV0 20 JV0 C16 C16 C 0 1 Y N N -29.378 3.226 16.783 -0.019 -0.601 0.802 C16 JV0 21 JV0 C17 C17 C 0 1 Y N N -28.929 1.917 16.526 1.241 -1.321 0.519 C17 JV0 22 JV0 C18 C18 C 0 1 Y N N -28.384 1.685 15.258 1.418 -2.627 0.980 C18 JV0 23 JV0 C19 C19 C 0 1 Y N N -27.909 0.428 14.896 2.593 -3.296 0.715 C19 JV0 24 JV0 C23 C23 C 0 1 Y N N -28.988 0.850 17.428 2.253 -0.699 -0.215 C23 JV0 25 JV0 C22 C22 C 0 1 Y N N -28.512 -0.416 17.074 3.425 -1.373 -0.478 C22 JV0 26 JV0 C20 C20 C 0 1 Y N N -27.970 -0.629 15.804 3.602 -2.672 -0.011 C20 JV0 27 JV0 S2 S2 S 0 1 N N N -27.391 -2.167 15.369 5.104 -3.530 -0.347 S2 JV0 28 JV0 C21 C21 C 0 1 N N N -26.665 -2.160 13.759 6.063 -2.318 -1.296 C21 JV0 29 JV0 H81C H81C H 0 0 N N N -30.025 6.766 19.001 -2.517 2.682 0.188 H81C JV0 30 JV0 H82C H82C H 0 0 N N N -31.341 6.990 17.799 -2.912 2.409 1.902 H82C JV0 31 JV0 H83C H83C H 0 0 N N N -31.529 5.791 19.124 -1.350 3.134 1.453 H83C JV0 32 JV0 H24 H24 H 0 1 N N N -31.069 5.214 19.822 1.934 1.333 2.225 H24 JV0 33 JV0 H5 H5 H 0 1 N N N -29.645 1.367 18.782 -0.132 2.286 -1.395 H5 JV0 34 JV0 H25 H25 H 0 1 N N N -31.694 4.420 22.037 3.661 2.997 1.672 H25 JV0 35 JV0 H21C H21C H 0 0 N N N -30.747 1.079 23.342 3.348 5.400 -1.085 H21C JV0 36 JV0 H22C H22C H 0 0 N N N -31.319 2.723 23.786 4.211 5.000 0.420 H22C JV0 37 JV0 H4 H4 H 0 1 N N N -30.256 0.530 20.992 1.596 3.954 -1.935 H4 JV0 38 JV0 H11C H11C H 0 0 N N N -33.115 1.043 24.058 5.345 3.119 -0.730 H11C JV0 39 JV0 H12C H12C H 0 0 N N N -33.523 2.229 22.772 4.483 3.519 -2.235 H12C JV0 40 JV0 H13C H13C H 0 0 N N N -32.951 0.585 22.329 5.668 4.661 -1.558 H13C JV0 41 JV0 H101 H101 H 0 0 N N N -29.658 7.535 16.106 -3.728 -1.259 2.184 H101 JV0 42 JV0 H102 H102 H 0 0 N N N -28.998 6.658 14.684 -3.852 0.500 2.427 H102 JV0 43 JV0 H15 H15 H 0 1 N N N -28.841 4.020 14.807 -1.401 -2.225 1.266 H15 JV0 44 JV0 H111 H111 H 0 0 N N N -31.054 8.886 14.993 -5.885 -1.644 0.873 H111 JV0 45 JV0 H112 H112 H 0 0 N N N -32.144 8.278 13.700 -6.102 -0.131 1.782 H112 JV0 46 JV0 H141 H141 H 0 0 N N N -32.182 5.966 13.156 -2.783 -0.795 -0.623 H141 JV0 47 JV0 H142 H142 H 0 0 N N N -31.004 4.857 13.936 -4.072 -2.007 -0.440 H142 JV0 48 JV0 H121 H121 H 0 0 N N N -32.581 8.509 16.652 -7.773 -0.291 -0.032 H121 JV0 49 JV0 H122 H122 H 0 0 N N N -33.752 8.636 15.296 -6.642 1.049 -0.353 H122 JV0 50 JV0 H131 H131 H 0 0 N N N -32.410 4.376 15.710 -4.039 -1.038 -2.737 H131 JV0 51 JV0 H132 H132 H 0 0 N N N -33.648 4.719 14.454 -4.309 0.583 -2.043 H132 JV0 52 JV0 H18 H18 H 0 1 N N N -28.331 2.496 14.547 0.636 -3.112 1.545 H18 JV0 53 JV0 H23 H23 H 0 1 N N N -29.407 1.006 18.411 2.116 0.309 -0.578 H23 JV0 54 JV0 H19 H19 H 0 1 N N N -27.493 0.271 13.912 2.731 -4.306 1.072 H19 JV0 55 JV0 H22 H22 H 0 1 N N N -28.563 -1.230 17.782 4.208 -0.893 -1.046 H22 JV0 56 JV0 H211 H211 H 0 0 N N N -26.304 -3.170 13.515 5.519 -2.054 -2.203 H211 JV0 57 JV0 H212 H212 H 0 0 N N N -27.418 -1.851 13.019 6.218 -1.424 -0.692 H212 JV0 58 JV0 H213 H213 H 0 0 N N N -25.821 -1.454 13.740 7.029 -2.747 -1.564 H213 JV0 59 # 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 JV0 C8 C7 SING N N 1 JV0 C7 N1 SING Y N 2 JV0 C7 C9 DOUB Y N 3 JV0 N1 C6 SING N N 4 JV0 N1 C16 SING Y N 5 JV0 C6 C24 SING Y N 6 JV0 C6 C5 DOUB Y N 7 JV0 C24 C25 DOUB Y N 8 JV0 C25 C3 SING Y N 9 JV0 C3 C2 SING N N 10 JV0 C3 C4 DOUB Y N 11 JV0 C2 C1 SING N N 12 JV0 C4 C5 SING Y N 13 JV0 C9 C10 SING N N 14 JV0 C9 C15 SING Y N 15 JV0 C10 N2 SING N N 16 JV0 N2 C11 SING N N 17 JV0 N2 C14 SING N N 18 JV0 C11 C12 SING N N 19 JV0 C12 S1 SING N N 20 JV0 S1 C13 SING N N 21 JV0 C13 C14 SING N N 22 JV0 C15 C16 DOUB Y N 23 JV0 C16 C17 SING N N 24 JV0 C17 C18 SING Y N 25 JV0 C17 C23 DOUB Y N 26 JV0 C18 C19 DOUB Y N 27 JV0 C19 C20 SING Y N 28 JV0 C23 C22 SING Y N 29 JV0 C22 C20 DOUB Y N 30 JV0 C20 S2 SING N N 31 JV0 S2 C21 SING N N 32 JV0 C8 H81C SING N N 33 JV0 C8 H82C SING N N 34 JV0 C8 H83C SING N N 35 JV0 C24 H24 SING N N 36 JV0 C5 H5 SING N N 37 JV0 C25 H25 SING N N 38 JV0 C2 H21C SING N N 39 JV0 C2 H22C SING N N 40 JV0 C4 H4 SING N N 41 JV0 C1 H11C SING N N 42 JV0 C1 H12C SING N N 43 JV0 C1 H13C SING N N 44 JV0 C10 H101 SING N N 45 JV0 C10 H102 SING N N 46 JV0 C15 H15 SING N N 47 JV0 C11 H111 SING N N 48 JV0 C11 H112 SING N N 49 JV0 C14 H141 SING N N 50 JV0 C14 H142 SING N N 51 JV0 C12 H121 SING N N 52 JV0 C12 H122 SING N N 53 JV0 C13 H131 SING N N 54 JV0 C13 H132 SING N N 55 JV0 C18 H18 SING N N 56 JV0 C23 H23 SING N N 57 JV0 C19 H19 SING N N 58 JV0 C22 H22 SING N N 59 JV0 C21 H211 SING N N 60 JV0 C21 H212 SING N N 61 JV0 C21 H213 SING N N 62 # 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 JV0 SMILES ACDLabs 12.01 "S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C" JV0 InChI InChI 1.03 "InChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3" JV0 InChIKey InChI 1.03 NFXQXSBKNGTIEG-UHFFFAOYSA-N JV0 SMILES_CANONICAL CACTVS 3.385 "CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4" JV0 SMILES CACTVS 3.385 "CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4" JV0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1ccc(cc1)n2c(c(cc2c3ccc(cc3)SC)CN4CCSCC4)C" JV0 SMILES "OpenEye OEToolkits" 1.9.2 "CCc1ccc(cc1)n2c(c(cc2c3ccc(cc3)SC)CN4CCSCC4)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 JV0 "SYSTEMATIC NAME" ACDLabs 12.01 "4-({1-(4-ethylphenyl)-2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methyl)thiomorpholine" JV0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JV0 "Create component" 2012-04-04 EBI JV0 "Initial release" 2013-04-17 RCSB JV0 "Modify descriptor" 2014-09-05 RCSB #