data_JN5 # _chem_comp.id JN5 _chem_comp.name "(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 372.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JN5 _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 3CY3 _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 JN5 C1W C1W C 0 1 Y N N -20.404 39.446 -2.172 -6.146 1.925 -0.320 C1W JN5 1 JN5 C1X C1X C 0 1 Y N N -21.570 40.138 -1.892 -7.395 2.008 -0.916 C1X JN5 2 JN5 C1Y C1Y C 0 1 Y N N -22.450 40.391 -2.936 -8.314 0.999 -0.699 C1Y JN5 3 JN5 N1Z N1Z N 0 1 Y N N -22.172 39.971 -4.168 -8.013 -0.034 0.065 N1Z JN5 4 JN5 C2A C2A C 0 1 Y N N -21.051 39.309 -4.467 -6.836 -0.145 0.648 C2A JN5 5 JN5 C1V C1V C 0 1 Y N N -20.135 39.040 -3.468 -5.865 0.823 0.472 C1V JN5 6 JN5 C1U C1U C 0 1 N N N -18.856 38.296 -3.754 -4.522 0.687 1.142 C1U JN5 7 JN5 C1T C1T C 0 1 N N N -19.028 36.792 -3.736 -3.566 -0.071 0.219 C1T JN5 8 JN5 N1S N1S N 0 1 N N N -17.766 36.190 -4.141 -2.260 -0.203 0.870 N1S JN5 9 JN5 C2 C2 C 0 1 Y N N -16.949 35.593 -3.260 -1.227 -0.857 0.223 C2 JN5 10 JN5 N3 N3 N 0 1 Y N N -17.329 35.492 -1.973 -0.052 -0.967 0.826 N3 JN5 11 JN5 N1 N1 N 0 1 Y N N -15.754 35.107 -3.678 -1.436 -1.362 -0.984 N1 JN5 12 JN5 C6 C6 C 0 1 Y N N -14.937 34.499 -2.828 -0.470 -1.994 -1.630 C6 JN5 13 JN5 C5 C5 C 0 1 Y N N -15.314 34.372 -1.491 0.772 -2.123 -1.030 C5 JN5 14 JN5 C4 C4 C 0 1 Y N N -16.539 34.884 -1.066 0.956 -1.586 0.235 C4 JN5 15 JN5 C1J C1J C 0 1 N N S -16.928 34.813 0.276 2.289 -1.707 0.928 C1J JN5 16 JN5 C1K C1K C 0 1 N N N -16.226 33.931 1.139 2.906 -2.998 0.584 C1K JN5 17 JN5 N1L N1L N 0 1 N N N -15.653 33.187 1.764 3.382 -3.995 0.318 N1L JN5 18 JN5 C1I C1I C 0 1 Y N N -17.845 35.720 0.777 3.190 -0.585 0.483 C1I JN5 19 JN5 N1G N1G N 0 1 Y N N -18.010 36.006 2.133 3.695 0.289 1.269 N1G JN5 20 JN5 C1E C1E C 0 1 Y N N -18.989 36.979 2.385 4.485 1.237 0.732 C1E JN5 21 JN5 C1C C1C C 0 1 Y N N -19.423 37.509 3.606 5.161 2.306 1.356 C1C JN5 22 JN5 C1A C1A C 0 1 Y N N -20.403 38.501 3.624 5.920 3.165 0.621 C1A JN5 23 JN5 C1B C1B C 0 1 Y N N -20.996 38.953 2.434 6.042 3.008 -0.753 C1B JN5 24 JN5 C1D C1D C 0 1 Y N N -20.589 38.421 1.201 5.393 1.973 -1.389 C1D JN5 25 JN5 C1F C1F C 0 1 Y N N -19.582 37.442 1.194 4.613 1.084 -0.653 C1F JN5 26 JN5 S1H S1H S 0 1 Y N N -18.953 36.693 -0.206 3.671 -0.324 -1.134 S1H JN5 27 JN5 H1W H1W H 0 1 N N N -19.705 39.223 -1.380 -5.409 2.699 -0.472 H1W JN5 28 JN5 H1X H1X H 0 1 N N N -21.789 40.472 -0.889 -7.647 2.851 -1.543 H1X JN5 29 JN5 H1Y H1Y H 0 1 N N N -23.366 40.932 -2.747 -9.288 1.056 -1.160 H1Y JN5 30 JN5 H2A H2A H 0 1 N N N -20.862 38.987 -5.480 -6.626 -1.005 1.267 H2A JN5 31 JN5 H1U H1U H 0 1 N N N -18.501 38.591 -4.752 -4.118 1.678 1.349 H1U JN5 32 JN5 H1UA H1UA H 0 0 N N N -18.138 38.556 -2.962 -4.636 0.138 2.077 H1UA JN5 33 JN5 H1T H1T H 0 1 N N N -19.296 36.457 -2.723 -3.970 -1.062 0.012 H1T JN5 34 JN5 H1TA H1TA H 0 0 N N N -19.832 36.492 -4.424 -3.452 0.478 -0.716 H1TA JN5 35 JN5 HN1S HN1S H 0 0 N N N -18.008 35.481 -4.804 -2.120 0.168 1.756 HN1S JN5 36 JN5 H6 H6 H 0 1 N N N -13.990 34.106 -3.168 -0.647 -2.404 -2.613 H6 JN5 37 JN5 H5 H5 H 0 1 N N N -14.659 33.879 -0.788 1.579 -2.634 -1.535 H5 JN5 38 JN5 H1J H1J H 0 1 N N N -17.795 34.142 0.191 2.144 -1.650 2.007 H1J JN5 39 JN5 H1C H1C H 0 1 N N N -19.000 37.150 4.532 5.077 2.443 2.424 H1C JN5 40 JN5 H1A H1A H 0 1 N N N -20.710 38.928 4.567 6.431 3.979 1.112 H1A JN5 41 JN5 H1B H1B H 0 1 N N N -21.765 39.710 2.468 6.647 3.697 -1.323 H1B JN5 42 JN5 H1D H1D H 0 1 N N N -21.040 38.757 0.279 5.489 1.852 -2.458 H1D JN5 43 # 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 JN5 C1V C1W DOUB Y N 1 JN5 C1W C1X SING Y N 2 JN5 C1W H1W SING N N 3 JN5 C1Y C1X DOUB Y N 4 JN5 C1X H1X SING N N 5 JN5 N1Z C1Y SING Y N 6 JN5 C1Y H1Y SING N N 7 JN5 C2A N1Z DOUB Y N 8 JN5 C2A C1V SING Y N 9 JN5 C2A H2A SING N N 10 JN5 C1U C1V SING N N 11 JN5 C1U C1T SING N N 12 JN5 C1U H1U SING N N 13 JN5 C1U H1UA SING N N 14 JN5 N1S C1T SING N N 15 JN5 C1T H1T SING N N 16 JN5 C1T H1TA SING N N 17 JN5 N1S C2 SING N N 18 JN5 N1S HN1S SING N N 19 JN5 N1 C2 DOUB Y N 20 JN5 C2 N3 SING Y N 21 JN5 N3 C4 DOUB Y N 22 JN5 N1 C6 SING Y N 23 JN5 C6 C5 DOUB Y N 24 JN5 C6 H6 SING N N 25 JN5 C5 C4 SING Y N 26 JN5 C5 H5 SING N N 27 JN5 C4 C1J SING N N 28 JN5 C1J C1I SING N N 29 JN5 C1J C1K SING N N 30 JN5 C1J H1J SING N N 31 JN5 C1K N1L TRIP N N 32 JN5 S1H C1I SING Y N 33 JN5 C1I N1G DOUB Y N 34 JN5 N1G C1E SING Y N 35 JN5 C1F C1E DOUB Y N 36 JN5 C1E C1C SING Y N 37 JN5 C1C C1A DOUB Y N 38 JN5 C1C H1C SING N N 39 JN5 C1B C1A SING Y N 40 JN5 C1A H1A SING N N 41 JN5 C1D C1B DOUB Y N 42 JN5 C1B H1B SING N N 43 JN5 C1F C1D SING Y N 44 JN5 C1D H1D SING N N 45 JN5 S1H C1F SING Y N 46 # 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 JN5 SMILES ACDLabs 10.04 "N#CC(c1nc2ccccc2s1)c3nc(ncc3)NCCc4cccnc4" JN5 SMILES_CANONICAL CACTVS 3.341 "N#C[C@@H](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3" JN5 SMILES CACTVS 3.341 "N#C[CH](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3" JN5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4" JN5 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4" JN5 InChI InChI 1.03 "InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1" JN5 InChIKey InChI 1.03 RCYPVQCPYKNSTG-OAHLLOKOSA-N # 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 JN5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile" JN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JN5 "Create component" 2008-05-01 RCSB JN5 "Modify aromatic_flag" 2011-06-04 RCSB JN5 "Modify descriptor" 2011-06-04 RCSB #