data_07N # _chem_comp.id 07N _chem_comp.name "2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl2 F N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-30 _chem_comp.pdbx_modified_date 2011-11-11 _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 421.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 07N _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 3TTZ _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 07N C1 C1 C 0 1 N N N 5.789 8.462 23.565 6.476 2.624 0.547 C1 07N 1 07N CL1 CL1 CL 0 0 N N N 1.125 6.710 21.769 4.912 -2.376 -0.333 CL1 07N 2 07N C2 C2 C 0 1 Y N N 4.490 7.705 23.475 5.601 1.430 0.267 C2 07N 3 07N CL2 CL2 CL 0 0 N N N 3.654 8.768 21.053 7.670 -0.397 0.306 CL2 07N 4 07N C3 C3 C 0 1 Y N N 3.576 7.784 22.478 6.029 0.149 0.155 C3 07N 5 07N C4 C4 C 0 1 Y N N 2.524 6.919 22.778 4.913 -0.655 -0.104 C4 07N 6 07N C5 C5 C 0 1 Y N N 2.834 6.321 23.990 3.813 0.178 -0.143 C5 07N 7 07N N6 N6 N 0 1 Y N N 4.047 6.822 24.400 4.256 1.461 0.094 N6 07N 8 07N C8 C8 C 0 1 N N N 2.078 5.335 24.760 2.426 -0.229 -0.386 C8 07N 9 07N O9 O9 O 0 1 N N N 2.534 4.990 25.835 2.160 -1.401 -0.578 O9 07N 10 07N N10 N10 N 0 1 N N N 0.922 4.822 24.285 1.445 0.695 -0.397 N10 07N 11 07N C11 C11 C 0 1 N N R 0.133 3.828 25.026 0.059 0.289 -0.640 C11 07N 12 07N C13 C13 C 0 1 N N N 0.858 2.468 25.034 -0.729 1.472 -1.211 C13 07N 13 07N C14 C14 C 0 1 N N N -0.031 1.420 25.714 -2.190 1.059 -1.405 C14 07N 14 07N N15 N15 N 0 1 N N N -1.309 1.383 24.989 -2.759 0.646 -0.116 N15 07N 15 07N C16 C16 C 0 1 N N N -2.099 2.619 24.979 -2.049 -0.518 0.429 C16 07N 16 07N C17 C17 C 0 1 N N S -1.234 3.711 24.330 -0.583 -0.153 0.678 C17 07N 17 07N F19 F19 F 0 1 N N N -1.006 3.384 22.990 -0.514 0.893 1.605 F19 07N 18 07N C20 C20 C 0 1 Y N N -1.908 0.157 24.774 -4.108 0.392 -0.231 C20 07N 19 07N N21 N21 N 0 1 Y N N -2.995 -0.047 24.077 -4.792 0.497 -1.335 N21 07N 20 07N C22 C22 C 0 1 Y N N -3.410 -1.286 23.964 -6.069 0.219 -1.277 C22 07N 21 07N C23 C23 C 0 1 Y N N -2.614 -2.198 24.607 -6.503 -0.149 -0.033 C23 07N 22 07N S24 S24 S 0 1 Y N N -1.294 -1.323 25.369 -5.117 -0.112 1.054 S24 07N 23 07N C25 C25 C 0 1 N N N -2.785 -3.603 24.668 -7.831 -0.503 0.318 C25 07N 24 07N O26 O26 O 0 1 N N N -3.715 -4.145 24.101 -8.094 -0.813 1.464 O26 07N 25 07N O27 O27 O 0 1 N N N -1.888 -4.343 25.350 -8.801 -0.495 -0.620 O27 07N 26 07N H1 H1 H 0 1 N N N 5.623 9.415 24.090 6.825 3.047 -0.396 H1 07N 27 07N H1A H1A H 0 1 N N N 6.525 7.862 24.119 5.904 3.375 1.092 H1A 07N 28 07N H1B H1B H 0 1 N N N 6.167 8.663 22.552 7.333 2.315 1.145 H1B 07N 29 07N HN10 HN10 H 0 0 N N N 0.590 5.131 23.394 1.657 1.630 -0.244 HN10 07N 30 07N H11 H11 H 0 1 N N N 0.002 4.138 26.073 0.041 -0.538 -1.350 H11 07N 31 07N H13 H13 H 0 1 N N N 1.066 2.157 24.000 -0.677 2.312 -0.518 H13 07N 32 07N H13A H13A H 0 0 N N N 1.805 2.560 25.586 -0.302 1.763 -2.171 H13A 07N 33 07N H14 H14 H 0 1 N N N 0.453 0.433 25.678 -2.756 1.903 -1.798 H14 07N 34 07N H14A H14A H 0 0 N N N -0.201 1.694 26.766 -2.242 0.228 -2.108 H14A 07N 35 07N H16 H16 H 0 1 N N N -3.024 2.474 24.401 -2.513 -0.820 1.368 H16 07N 36 07N H16A H16A H 0 0 N N N -2.366 2.907 26.007 -2.101 -1.342 -0.283 H16A 07N 37 07N H17 H17 H 0 1 N N N -1.772 4.666 24.422 -0.053 -1.022 1.068 H17 07N 38 07N H22 H22 H 0 1 N N N -4.298 -1.562 23.415 -6.722 0.276 -2.135 H22 07N 39 07N HO27 HO27 H 0 0 N N N -2.123 -5.261 25.290 -9.672 -0.750 -0.286 HO27 07N 40 07N HN6 HN6 H 0 1 N N N 4.524 6.574 25.243 3.699 2.254 0.128 HN6 07N 41 # 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 07N C1 C2 SING N N 1 07N C1 H1 SING N N 2 07N C1 H1A SING N N 3 07N C1 H1B SING N N 4 07N CL1 C4 SING N N 5 07N C2 C3 DOUB Y N 6 07N C2 N6 SING Y N 7 07N CL2 C3 SING N N 8 07N C3 C4 SING Y N 9 07N C4 C5 DOUB Y N 10 07N C5 N6 SING Y N 11 07N C5 C8 SING N N 12 07N N10 C8 SING N N 13 07N C8 O9 DOUB N N 14 07N N10 C11 SING N N 15 07N N10 HN10 SING N N 16 07N C17 C11 SING N N 17 07N C11 C13 SING N N 18 07N C11 H11 SING N N 19 07N C13 C14 SING N N 20 07N C13 H13 SING N N 21 07N C13 H13A SING N N 22 07N N15 C14 SING N N 23 07N C14 H14 SING N N 24 07N C14 H14A SING N N 25 07N C20 N15 SING N N 26 07N C16 N15 SING N N 27 07N C17 C16 SING N N 28 07N C16 H16 SING N N 29 07N C16 H16A SING N N 30 07N F19 C17 SING N N 31 07N C17 H17 SING N N 32 07N N21 C20 DOUB Y N 33 07N C20 S24 SING Y N 34 07N C22 N21 SING Y N 35 07N C22 C23 DOUB Y N 36 07N C22 H22 SING N N 37 07N C23 C25 SING N N 38 07N C23 S24 SING Y N 39 07N O26 C25 DOUB N N 40 07N C25 O27 SING N N 41 07N O27 HO27 SING N N 42 07N N6 HN6 SING N N 43 # 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 07N SMILES ACDLabs 12.01 "Clc1c(Cl)c(nc1C(=O)NC3C(F)CN(c2ncc(s2)C(=O)O)CC3)C" 07N InChI InChI 1.03 "InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1" 07N InChIKey InChI 1.03 BGDGHNSKANYMHF-JGVFFNPUSA-N 07N SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl" 07N SMILES CACTVS 3.370 "Cc1[nH]c(C(=O)N[CH]2CCN(C[CH]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl" 07N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2F)c3ncc(s3)C(=O)O)Cl)Cl" 07N SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2F)c3ncc(s3)C(=O)O)Cl)Cl" # 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 07N "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid" 07N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(3S,4R)-4-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-3-fluoranyl-piperidin-1-yl]-1,3-thiazole-5-carboxylic 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 07N "Create component" 2011-09-30 RCSB #