data_30T # _chem_comp.id 30T _chem_comp.name "trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 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 2014-05-14 _chem_comp.pdbx_modified_date 2015-01-09 _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 489.589 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30T _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 4QD6 _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 30T C1 C1 C 0 1 Y N N -6.125 24.408 56.334 1.097 2.090 -0.845 C1 30T 1 30T C2 C2 C 0 1 Y N N -6.664 24.892 57.535 1.957 1.005 -0.807 C2 30T 2 30T C3 C3 C 0 1 Y N N -5.909 25.002 58.670 1.438 -0.241 -0.493 C3 30T 3 30T C4 C4 C 0 1 Y N N -4.584 24.641 58.582 0.079 -0.364 -0.228 C4 30T 4 30T N5 N5 N 0 1 Y N N -4.045 24.159 57.425 -0.717 0.694 -0.273 N5 30T 5 30T C6 C6 C 0 1 Y N N -4.775 24.022 56.289 -0.250 1.900 -0.565 C6 30T 6 30T S7 S7 S 0 1 N N N -8.172 25.312 57.724 3.674 1.204 -1.150 S7 30T 7 30T C8 C8 C 0 1 Y N N -8.651 26.473 56.688 4.474 1.553 0.381 C8 30T 8 30T C9 C9 C 0 1 Y N N -9.573 26.196 55.653 4.612 2.861 0.807 C9 30T 9 30T C10 C10 C 0 1 Y N N -10.004 27.187 54.745 5.235 3.134 2.010 C10 30T 10 30T C11 C11 C 0 1 Y N N -9.506 28.488 54.859 5.721 2.099 2.787 C11 30T 11 30T C12 C12 C 0 1 Y N N -8.590 28.778 55.882 5.582 0.791 2.362 C12 30T 12 30T C13 C13 C 0 1 Y N N -8.173 27.791 56.792 4.960 0.518 1.159 C13 30T 13 30T O14 O14 O 0 1 N N N -8.272 25.746 59.103 4.149 -0.068 -1.570 O14 30T 14 30T O15 O15 O 0 1 N N N -8.986 24.126 57.543 3.791 2.378 -1.941 O15 30T 15 30T N16 N16 N 0 1 N N N -3.831 24.775 59.661 -0.450 -1.610 0.087 N16 30T 16 30T N17 N17 N 0 1 N N N -4.190 23.525 55.149 -1.121 2.984 -0.602 N17 30T 17 30T C18 C18 C 0 1 Y N N -2.832 23.378 55.017 -2.496 2.784 -0.431 C18 30T 18 30T C19 C19 C 0 1 Y N N -1.784 23.333 55.951 -3.112 1.570 -0.099 C19 30T 19 30T C20 C20 C 0 1 Y N N -0.652 23.141 55.177 -4.458 1.791 -0.025 C20 30T 20 30T N21 N21 N 0 1 Y N N -0.949 23.096 53.836 -4.671 3.108 -0.305 N21 30T 21 30T N22 N22 N 0 1 Y N N -2.380 23.241 53.729 -3.427 3.703 -0.549 N22 30T 22 30T C23 C23 C 0 1 N N N -2.530 24.169 59.613 0.423 -2.785 0.139 C23 30T 23 30T C24 C24 C 0 1 N N N -1.558 25.136 60.226 -0.192 -3.837 1.064 C24 30T 24 30T C25 C25 C 0 1 N N N -0.204 24.477 60.203 0.720 -5.064 1.118 C25 30T 25 30T C26 C26 C 0 1 N N N -0.197 23.335 61.182 0.873 -5.648 -0.288 C26 30T 26 30T C27 C27 C 0 1 N N N -1.171 22.288 60.662 1.488 -4.596 -1.213 C27 30T 27 30T C28 C28 C 0 1 N N N -2.561 22.858 60.389 0.576 -3.369 -1.267 C28 30T 28 30T O29 O29 O 0 1 N N N 1.124 22.816 61.136 1.725 -6.794 -0.237 O29 30T 29 30T C30 C30 C 0 1 Y N N 0.788 23.054 55.528 -5.494 0.786 0.298 C30 30T 30 30T C31 C31 C 0 1 Y N N 1.713 22.580 54.615 -5.130 -0.533 0.569 C31 30T 31 30T C32 C32 C 0 1 Y N N 3.081 22.531 55.017 -6.101 -1.466 0.870 C32 30T 32 30T C33 C33 C 0 1 Y N N 3.523 22.997 56.267 -7.434 -1.096 0.903 C33 30T 33 30T C34 C34 C 0 1 Y N N 2.586 23.489 57.152 -7.801 0.211 0.634 C34 30T 34 30T C35 C35 C 0 1 Y N N 1.233 23.509 56.775 -6.839 1.154 0.338 C35 30T 35 30T H1 H1 H 0 1 N N N -6.743 24.333 55.451 1.471 3.075 -1.086 H1 30T 36 30T H2 H2 H 0 1 N N N -6.335 25.357 59.597 2.082 -1.107 -0.455 H2 30T 37 30T H3 H3 H 0 1 N N N -9.961 25.193 55.554 4.233 3.669 0.199 H3 30T 38 30T H4 H4 H 0 1 N N N -10.713 26.942 53.968 5.344 4.156 2.342 H4 30T 39 30T H5 H5 H 0 1 N N N -9.821 29.258 54.171 6.209 2.313 3.727 H5 30T 40 30T H6 H6 H 0 1 N N N -8.197 29.780 55.972 5.962 -0.017 2.970 H6 30T 41 30T H7 H7 H 0 1 N N N -7.479 28.048 57.579 4.848 -0.504 0.828 H7 30T 42 30T H8 H8 H 0 1 N N N -3.705 25.754 59.824 -1.398 -1.701 0.273 H8 30T 43 30T H9 H9 H 0 1 N N N -4.778 23.260 54.385 -0.775 3.879 -0.746 H9 30T 44 30T H10 H10 H 0 1 N N N -1.847 23.427 57.025 -2.612 0.628 0.069 H10 30T 45 30T H11 H11 H 0 1 N N N -0.301 22.985 53.083 -5.532 3.555 -0.327 H11 30T 46 30T H12 H12 H 0 1 N N N -2.239 23.966 58.572 1.402 -2.494 0.520 H12 30T 47 30T H13 H13 H 0 1 N N N -1.534 26.068 59.642 -0.301 -3.421 2.066 H13 30T 48 30T H14 H14 H 0 1 N N N -1.851 25.360 61.262 -1.171 -4.128 0.683 H14 30T 49 30T H15 H15 H 0 1 N N N 0.004 24.097 59.192 1.698 -4.773 1.499 H15 30T 50 30T H16 H16 H 0 1 N N N 0.567 25.209 60.485 0.281 -5.814 1.777 H16 30T 51 30T H17 H17 H 0 1 N N N -0.483 23.672 62.189 -0.106 -5.939 -0.669 H17 30T 52 30T H18 H18 H 0 1 N N N -1.260 21.488 61.411 2.467 -4.305 -0.831 H18 30T 53 30T H19 H19 H 0 1 N N N -0.772 21.871 59.726 1.597 -5.012 -2.214 H19 30T 54 30T H20 H20 H 0 1 N N N -3.062 23.034 61.352 -0.403 -3.660 -1.648 H20 30T 55 30T H21 H21 H 0 1 N N N -3.133 22.121 59.807 1.014 -2.619 -1.926 H21 30T 56 30T H22 H22 H 0 1 N N N 1.198 22.084 61.737 1.867 -7.217 -1.095 H22 30T 57 30T H23 H23 H 0 1 N N N 1.409 22.258 53.630 -4.090 -0.824 0.543 H23 30T 58 30T H24 H24 H 0 1 N N N 3.807 22.119 54.332 -5.820 -2.488 1.080 H24 30T 59 30T H25 H25 H 0 1 N N N 4.571 22.971 56.528 -8.190 -1.829 1.139 H25 30T 60 30T H26 H26 H 0 1 N N N 2.889 23.854 58.122 -8.843 0.493 0.661 H26 30T 61 30T H27 H27 H 0 1 N N N 0.506 23.891 57.476 -7.127 2.175 0.133 H27 30T 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 30T N22 N21 SING Y N 1 30T N22 C18 DOUB Y N 2 30T N21 C20 SING Y N 3 30T C31 C32 DOUB Y N 4 30T C31 C30 SING Y N 5 30T C10 C11 DOUB Y N 6 30T C10 C9 SING Y N 7 30T C11 C12 SING Y N 8 30T C32 C33 SING Y N 9 30T C18 N17 SING N N 10 30T C18 C19 SING Y N 11 30T N17 C6 SING N N 12 30T C20 C30 SING N N 13 30T C20 C19 DOUB Y N 14 30T C30 C35 DOUB Y N 15 30T C9 C8 DOUB Y N 16 30T C12 C13 DOUB Y N 17 30T C33 C34 DOUB Y N 18 30T C6 C1 DOUB Y N 19 30T C6 N5 SING Y N 20 30T C1 C2 SING Y N 21 30T C8 C13 SING Y N 22 30T C8 S7 SING N N 23 30T C35 C34 SING Y N 24 30T N5 C4 DOUB Y N 25 30T C2 S7 SING N N 26 30T C2 C3 DOUB Y N 27 30T O15 S7 DOUB N N 28 30T S7 O14 DOUB N N 29 30T C4 C3 SING Y N 30 30T C4 N16 SING N N 31 30T C23 N16 SING N N 32 30T C23 C24 SING N N 33 30T C23 C28 SING N N 34 30T C25 C24 SING N N 35 30T C25 C26 SING N N 36 30T C28 C27 SING N N 37 30T C27 C26 SING N N 38 30T O29 C26 SING N N 39 30T C1 H1 SING N N 40 30T C3 H2 SING N N 41 30T C9 H3 SING N N 42 30T C10 H4 SING N N 43 30T C11 H5 SING N N 44 30T C12 H6 SING N N 45 30T C13 H7 SING N N 46 30T N16 H8 SING N N 47 30T N17 H9 SING N N 48 30T C19 H10 SING N N 49 30T N21 H11 SING N N 50 30T C23 H12 SING N N 51 30T C24 H13 SING N N 52 30T C24 H14 SING N N 53 30T C25 H15 SING N N 54 30T C25 H16 SING N N 55 30T C26 H17 SING N N 56 30T C27 H18 SING N N 57 30T C27 H19 SING N N 58 30T C28 H20 SING N N 59 30T C28 H21 SING N N 60 30T O29 H22 SING N N 61 30T C31 H23 SING N N 62 30T C32 H24 SING N N 63 30T C33 H25 SING N N 64 30T C34 H26 SING N N 65 30T C35 H27 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 30T SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)c3cc(nc(NC2CCC(O)CC2)c3)Nc4nnc(c4)c5ccccc5" 30T InChI InChI 1.03 "InChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)/t19-,20-" 30T InChIKey InChI 1.03 YIGXUZJWVOKKIO-MXVIHJGJSA-N 30T SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CC[C@@H](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5" 30T SMILES CACTVS 3.385 "O[CH]1CC[CH](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5" 30T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(n[nH]2)Nc3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5" 30T SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(n[nH]2)Nc3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5" # 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 30T "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol" 30T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl]amino]cyclohexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 30T "Create component" 2014-05-14 RCSB 30T "Initial release" 2015-01-14 RCSB #