data_C0M # _chem_comp.id C0M _chem_comp.name "N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 472.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 C0M C1 C1 C 0 1 N N N 23.132 5.896 31.013 -3.272 -0.796 6.468 C1 C0M 1 C0M C2 C2 C 0 1 Y N N 22.729 7.298 31.372 -4.173 0.208 7.109 C2 C0M 2 C0M O26 O26 O 0 1 N N N 26.917 7.610 28.784 -2.245 -0.221 2.657 O26 C0M 3 C0M C25 C25 C 0 1 N N N 26.272 6.764 29.418 -3.089 0.549 3.123 C25 C0M 4 C0M C27 C27 C 0 1 N N N 26.905 5.446 29.901 -3.402 1.832 2.395 C27 C0M 5 C0M C28 C28 C 0 1 N N N 27.902 4.787 28.926 -2.564 1.940 1.136 C28 C0M 6 C0M N29 N29 N 0 1 N N N 29.054 5.669 28.664 -2.847 3.187 0.426 N29 C0M 7 C0M C34 C34 C 0 1 N N N 30.004 5.623 29.779 -4.262 3.246 0.034 C34 C0M 8 C0M C33 C33 C 0 1 N N N 31.020 6.747 29.555 -4.586 4.566 -0.668 C33 C0M 9 C0M C32 C32 C 0 1 N N N 31.772 6.545 28.239 -3.678 4.792 -1.871 C32 C0M 10 C0M C31 C31 C 0 1 N N N 30.806 6.291 27.086 -2.215 4.647 -1.469 C31 C0M 11 C0M C30 C30 C 0 1 N N N 29.756 5.233 27.447 -1.966 3.324 -0.743 C30 C0M 12 C0M N5 N5 N 0 1 N N N 24.973 7.011 29.747 -3.794 0.319 4.308 N5 C0M 13 C0M C6 C6 C 0 1 N N N 23.983 5.931 29.756 -3.647 -0.980 4.992 C6 C0M 14 C0M C4 C4 C 0 1 N N N 24.508 8.417 29.819 -4.806 1.249 4.859 C4 C0M 15 C0M C3 C3 C 0 1 Y N N 23.428 8.470 30.853 -4.855 1.139 6.351 C3 C0M 16 C0M S9 S9 S 0 1 Y N N 22.806 9.957 31.469 -5.813 2.178 7.302 S9 C0M 17 C0M C8 C8 C 0 1 Y N N 21.601 9.212 32.455 -5.319 1.398 8.744 C8 C0M 18 C0M C7 C7 C 0 1 Y N N 21.717 7.751 32.321 -4.441 0.363 8.500 C7 C0M 19 C0M C10 C10 C 0 1 N N N 21.036 6.775 32.921 -3.880 -0.440 9.542 C10 C0M 20 C0M N11 N11 N 0 1 N N N 20.435 5.953 33.428 -3.424 -1.092 10.387 N11 C0M 21 C0M N12 N12 N 0 1 N N N 20.765 9.831 33.242 -5.841 1.888 9.911 N12 C0M 22 C0M C13 C13 C 0 1 N N N 20.762 11.162 33.491 -6.751 2.967 10.110 C13 C0M 23 C0M O14 O14 O 0 1 N N N 21.359 11.990 32.853 -7.210 3.636 9.187 O14 C0M 24 C0M C15 C15 C 0 1 Y N N 19.859 11.517 34.621 -7.092 3.273 11.510 C15 C0M 25 C0M C20 C20 C 0 1 Y N N 19.873 10.756 35.805 -8.190 2.606 12.038 C20 C0M 26 C0M C19 C19 C 0 1 Y N N 18.985 11.033 36.834 -8.571 2.845 13.355 C19 C0M 27 C0M C18 C18 C 0 1 Y N N 18.039 12.035 36.723 -7.852 3.749 14.137 C18 C0M 28 C0M C16 C16 C 0 1 Y N N 18.855 12.592 34.444 -6.354 4.184 12.271 C16 C0M 29 C0M C21 C21 C 0 1 Y N N 18.772 13.380 33.294 -5.242 4.862 11.744 C21 C0M 30 C0M C22 C22 C 0 1 Y N N 17.820 14.374 33.236 -4.524 5.766 12.526 C22 C0M 31 C0M C23 C23 C 0 1 Y N N 16.919 14.598 34.300 -4.905 6.005 13.843 C23 C0M 32 C0M C24 C24 C 0 1 Y N N 16.989 13.841 35.461 -6.006 5.340 14.383 C24 C0M 33 C0M C17 C17 C 0 1 Y N N 17.930 12.817 35.570 -6.741 4.427 13.610 C17 C0M 34 C0M H11 1H1 H 0 1 N N N 22.233 5.288 30.833 -2.238 -0.436 6.542 H11 C0M 35 C0M H12 2H1 H 0 1 N N N 23.708 5.453 31.839 -3.330 -1.758 6.988 H12 C0M 36 C0M H271 1H27 H 0 0 N N N 26.087 4.730 30.071 -3.162 2.646 3.080 H271 C0M 37 C0M H272 2H27 H 0 0 N N N 27.483 5.699 30.802 -4.470 1.842 2.179 H272 C0M 38 C0M H281 1H28 H 0 0 N N N 27.388 4.581 27.976 -1.505 1.929 1.413 H281 C0M 39 C0M H282 2H28 H 0 0 N N N 28.271 3.856 29.381 -2.743 1.096 0.463 H282 C0M 40 C0M H341 1H34 H 0 0 N N N 29.478 5.771 30.734 -4.894 3.164 0.926 H341 C0M 41 C0M H342 2H34 H 0 0 N N N 30.507 4.646 29.822 -4.518 2.405 -0.625 H342 C0M 42 C0M H331 1H33 H 0 0 N N N 31.742 6.748 30.384 -4.469 5.396 0.040 H331 C0M 43 C0M H332 2H33 H 0 0 N N N 30.482 7.706 29.511 -5.634 4.566 -0.989 H332 C0M 44 C0M H321 1H32 H 0 0 N N N 32.442 5.678 28.341 -3.918 4.060 -2.653 H321 C0M 45 C0M H322 2H32 H 0 0 N N N 32.345 7.458 28.020 -3.856 5.786 -2.296 H322 C0M 46 C0M H311 1H31 H 0 0 N N N 31.379 5.937 26.217 -1.580 4.705 -2.360 H311 C0M 47 C0M H312 2H31 H 0 0 N N N 30.283 7.232 26.862 -1.930 5.483 -0.818 H312 C0M 48 C0M H301 1H30 H 0 0 N N N 29.038 5.124 26.621 -2.109 2.487 -1.438 H301 C0M 49 C0M H302 2H30 H 0 0 N N N 30.244 4.262 27.621 -0.919 3.302 -0.416 H302 C0M 50 C0M H61 1H6 H 0 1 N N N 23.314 6.073 28.894 -2.895 -1.602 4.496 H61 C0M 51 C0M H62 2H6 H 0 1 N N N 24.538 4.982 29.713 -4.610 -1.498 4.901 H62 C0M 52 C0M H41 1H4 H 0 1 N N N 25.339 9.080 30.102 -5.770 0.966 4.422 H41 C0M 53 C0M H42 2H4 H 0 1 N N N 24.131 8.754 28.842 -4.574 2.274 4.554 H42 C0M 54 C0M HN12 HN12 H 0 0 N N N 20.069 9.277 33.699 -5.530 1.404 10.775 HN12 C0M 55 C0M H20 H20 H 0 1 N N N 20.582 9.949 35.913 -8.761 1.899 11.441 H20 C0M 56 C0M H19 H19 H 0 1 N N N 19.034 10.452 37.743 -9.429 2.328 13.775 H19 C0M 57 C0M H18 H18 H 0 1 N N N 17.367 12.218 37.548 -8.168 3.920 15.164 H18 C0M 58 C0M H21 H21 H 0 1 N N N 19.443 13.213 32.464 -4.912 4.703 10.720 H21 C0M 59 C0M H22 H22 H 0 1 N N N 17.761 14.997 32.356 -3.666 6.284 12.106 H22 C0M 60 C0M H23 H23 H 0 1 N N N 16.167 15.367 34.209 -4.345 6.709 14.451 H23 C0M 61 C0M H24 H24 H 0 1 N N N 16.315 14.045 36.280 -6.286 5.543 15.414 H24 C0M 62 # 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 C0M C1 C6 SING N N 1 C0M C1 C2 SING N N 2 C0M C1 H11 SING N N 3 C0M C1 H12 SING N N 4 C0M C2 C3 DOUB Y N 5 C0M C2 C7 SING Y N 6 C0M O26 C25 DOUB N N 7 C0M C25 N5 SING N N 8 C0M C25 C27 SING N N 9 C0M C27 C28 SING N N 10 C0M C27 H271 SING N N 11 C0M C27 H272 SING N N 12 C0M C28 N29 SING N N 13 C0M C28 H281 SING N N 14 C0M C28 H282 SING N N 15 C0M N29 C30 SING N N 16 C0M N29 C34 SING N N 17 C0M C34 C33 SING N N 18 C0M C34 H341 SING N N 19 C0M C34 H342 SING N N 20 C0M C33 C32 SING N N 21 C0M C33 H331 SING N N 22 C0M C33 H332 SING N N 23 C0M C32 C31 SING N N 24 C0M C32 H321 SING N N 25 C0M C32 H322 SING N N 26 C0M C31 C30 SING N N 27 C0M C31 H311 SING N N 28 C0M C31 H312 SING N N 29 C0M C30 H301 SING N N 30 C0M C30 H302 SING N N 31 C0M N5 C6 SING N N 32 C0M N5 C4 SING N N 33 C0M C6 H61 SING N N 34 C0M C6 H62 SING N N 35 C0M C4 C3 SING N N 36 C0M C4 H41 SING N N 37 C0M C4 H42 SING N N 38 C0M C3 S9 SING Y N 39 C0M S9 C8 SING Y N 40 C0M C8 C7 DOUB Y N 41 C0M C8 N12 SING N N 42 C0M C7 C10 SING N N 43 C0M C10 N11 TRIP N N 44 C0M N12 C13 SING N N 45 C0M N12 HN12 SING N N 46 C0M C13 O14 DOUB N N 47 C0M C13 C15 SING N N 48 C0M C15 C16 DOUB Y N 49 C0M C15 C20 SING Y N 50 C0M C20 C19 DOUB Y N 51 C0M C20 H20 SING N N 52 C0M C19 C18 SING Y N 53 C0M C19 H19 SING N N 54 C0M C18 C17 DOUB Y N 55 C0M C18 H18 SING N N 56 C0M C16 C21 SING Y N 57 C0M C16 C17 SING Y N 58 C0M C21 C22 DOUB Y N 59 C0M C21 H21 SING N N 60 C0M C22 C23 SING Y N 61 C0M C22 H22 SING N N 62 C0M C23 C24 DOUB Y N 63 C0M C23 H23 SING N N 64 C0M C24 C17 SING Y N 65 C0M C24 H24 SING N N 66 # 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 C0M SMILES ACDLabs 10.04 "O=C(N4CCc1c(sc(c1C#N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5" C0M SMILES_CANONICAL CACTVS 3.341 "O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N" C0M SMILES CACTVS 3.341 "O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N" C0M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N" C0M SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N" C0M InChI InChI 1.03 "InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33)" C0M InChIKey InChI 1.03 PRZGSWGFNRYBIP-UHFFFAOYSA-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 C0M "SYSTEMATIC NAME" ACDLabs 10.04 "N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide" C0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-5,7-dihydro-4H-thieno[5,4-c]pyridin-2-yl]naphthalene-1-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 C0M "Create component" 2006-12-04 RCSB C0M "Modify descriptor" 2011-06-04 RCSB #