data_CQP # _chem_comp.id CQP _chem_comp.name "(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 Cl N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-12 _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 431.936 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2C1B _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 CQP CL1 CL1 CL 0 0 N N N 12.665 14.195 -0.133 -9.770 -0.473 -0.173 CL1 CQP 1 CQP C2 C2 C 0 1 Y N N 13.245 12.758 0.542 -8.106 0.024 -0.179 C2 CQP 2 CQP C3 C3 C 0 1 Y N N 14.025 11.922 -0.255 -7.459 0.288 1.015 C3 CQP 3 CQP C4 C4 C 0 1 Y N N 14.552 10.754 0.291 -6.135 0.684 1.010 C4 CQP 4 CQP C5 C5 C 0 1 Y N N 14.306 10.403 1.629 -5.457 0.815 -0.188 C5 CQP 5 CQP C6 C6 C 0 1 N N N 14.949 9.153 2.138 -4.013 1.246 -0.193 C6 CQP 6 CQP O7 O7 O 0 1 N N N 14.312 8.676 3.339 -3.171 0.094 -0.118 O7 CQP 7 CQP C8 C8 C 0 1 N N R 13.560 7.494 3.062 -1.823 0.567 -0.126 C8 CQP 8 CQP C10 C10 C 0 1 N N N 12.971 7.015 4.500 -1.312 0.757 1.318 C10 CQP 9 CQP N10 N10 N 0 1 N N N 11.946 8.305 4.815 0.111 0.333 1.271 N10 CQP 10 CQP C13 C13 C 0 1 N N S 11.254 8.502 3.483 0.109 -0.853 0.377 C13 CQP 11 CQP C14 C14 C 0 1 N N N 9.823 7.939 3.550 1.506 -1.088 -0.202 C14 CQP 12 CQP N15 N15 N 0 1 N N N 9.027 8.541 4.602 2.470 -1.231 0.892 N15 CQP 13 CQP S16 S16 S 0 1 N N N 8.496 10.090 4.532 3.970 -1.866 0.595 S16 CQP 14 CQP O17 O17 O 0 1 N N N 9.450 10.957 3.980 3.747 -3.042 -0.170 O17 CQP 15 CQP O18 O18 O 0 1 N N N 8.112 10.376 5.861 4.665 -1.810 1.834 O18 CQP 16 CQP C19 C19 C 0 1 Y N N 7.226 10.113 3.451 4.812 -0.749 -0.477 C19 CQP 17 CQP C20 C20 C 0 1 Y N N 7.518 10.264 2.096 5.169 -1.141 -1.732 C20 CQP 18 CQP C21 C21 C 0 1 Y N N 6.527 10.320 1.098 5.835 -0.271 -2.593 C21 CQP 19 CQP C22 C22 C 0 1 Y N N 5.192 10.204 1.440 6.149 0.997 -2.207 C22 CQP 20 CQP C23 C23 C 0 1 Y N N 4.839 10.063 2.803 5.797 1.436 -0.921 C23 CQP 21 CQP C24 C24 C 0 1 Y N N 3.460 9.937 3.170 6.096 2.731 -0.467 C24 CQP 22 CQP N25 N25 N 0 1 Y N N 3.044 9.773 4.414 5.747 3.095 0.744 N25 CQP 23 CQP C26 C26 C 0 1 Y N N 3.999 9.730 5.401 5.112 2.287 1.582 C26 CQP 24 CQP C27 C27 C 0 1 Y N N 5.369 9.821 5.173 4.778 1.013 1.239 C27 CQP 25 CQP C28 C28 C 0 1 Y N N 5.845 10.003 3.831 5.114 0.550 -0.047 C28 CQP 26 CQP C29 C29 C 0 1 Y N N 13.507 11.251 2.419 -6.103 0.550 -1.381 C29 CQP 27 CQP C31 C31 C 0 1 N N N 12.098 7.858 2.379 -0.888 -0.492 -0.748 C31 CQP 28 CQP C30 C30 C 0 1 Y N N 12.989 12.424 1.883 -7.426 0.149 -1.377 C30 CQP 29 CQP H3 H3 H 0 1 N N N 14.223 12.183 -1.308 -7.989 0.186 1.951 H3 CQP 30 CQP H4 H4 H 0 1 N N N 15.173 10.094 -0.338 -5.629 0.890 1.942 H4 CQP 31 CQP H6C1 1H6C H 0 0 N N N 16.045 9.292 2.287 -3.800 1.793 -1.112 H6C1 CQP 32 CQP H6C2 2H6C H 0 0 N N N 14.979 8.362 1.352 -3.824 1.891 0.665 H6C2 CQP 33 CQP H8 H8 H 0 1 N N N 14.133 6.706 2.519 -1.754 1.504 -0.679 H8 CQP 34 CQP H101 1H10 H 0 0 N N N 13.726 6.783 5.287 -1.387 1.803 1.613 H101 CQP 35 CQP H102 2H10 H 0 0 N N N 12.508 6.001 4.528 -1.874 0.126 2.006 H102 CQP 36 CQP H10 H10 H 0 1 N N N 12.404 9.136 5.188 0.345 0.000 2.194 H10 CQP 37 CQP H13 H13 H 0 1 N N N 11.190 9.597 3.281 -0.231 -1.737 0.917 H13 CQP 38 CQP H141 1H14 H 0 0 N N N 9.836 6.828 3.647 1.502 -1.996 -0.804 H141 CQP 39 CQP H142 2H14 H 0 0 N N N 9.313 8.030 2.563 1.788 -0.239 -0.826 H142 CQP 40 CQP H15 H15 H 0 1 N N N 8.788 7.978 5.418 2.229 -0.955 1.790 H15 CQP 41 CQP H20 H20 H 0 1 N N N 8.575 10.343 1.792 4.932 -2.140 -2.065 H20 CQP 42 CQP H21 H21 H 0 1 N N N 6.815 10.457 0.042 6.106 -0.607 -3.583 H21 CQP 43 CQP H22 H22 H 0 1 N N N 4.412 10.221 0.660 6.667 1.660 -2.885 H22 CQP 44 CQP H24 H24 H 0 1 N N N 2.703 9.979 2.369 6.612 3.425 -1.114 H24 CQP 45 CQP H26 H26 H 0 1 N N N 3.657 9.616 6.443 4.853 2.650 2.566 H26 CQP 46 CQP H27 H27 H 0 1 N N N 6.080 9.754 6.013 4.261 0.371 1.937 H27 CQP 47 CQP H29 H29 H 0 1 N N N 13.291 10.984 3.467 -5.573 0.653 -2.316 H29 CQP 48 CQP H311 1H31 H 0 0 N N N 11.604 6.982 1.899 -1.458 -1.371 -1.046 H311 CQP 49 CQP H312 2H31 H 0 0 N N N 12.182 8.488 1.463 -0.358 -0.075 -1.605 H312 CQP 50 CQP H30 H30 H 0 1 N N N 12.377 13.093 2.510 -7.931 -0.058 -2.309 H30 CQP 51 # 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 CQP CL1 C2 SING N N 1 CQP C2 C3 DOUB Y N 2 CQP C2 C30 SING Y N 3 CQP C3 C4 SING Y N 4 CQP C3 H3 SING N N 5 CQP C4 C5 DOUB Y N 6 CQP C4 H4 SING N N 7 CQP C5 C6 SING N N 8 CQP C5 C29 SING Y N 9 CQP C6 O7 SING N N 10 CQP C6 H6C1 SING N N 11 CQP C6 H6C2 SING N N 12 CQP O7 C8 SING N N 13 CQP C8 C10 SING N N 14 CQP C8 C31 SING N N 15 CQP C8 H8 SING N N 16 CQP C10 N10 SING N N 17 CQP C10 H101 SING N N 18 CQP C10 H102 SING N N 19 CQP N10 C13 SING N N 20 CQP N10 H10 SING N N 21 CQP C13 C14 SING N N 22 CQP C13 C31 SING N N 23 CQP C13 H13 SING N N 24 CQP C14 N15 SING N N 25 CQP C14 H141 SING N N 26 CQP C14 H142 SING N N 27 CQP N15 S16 SING N N 28 CQP N15 H15 SING N N 29 CQP S16 O17 DOUB N N 30 CQP S16 O18 DOUB N N 31 CQP S16 C19 SING N N 32 CQP C19 C20 DOUB Y N 33 CQP C19 C28 SING Y N 34 CQP C20 C21 SING Y N 35 CQP C20 H20 SING N N 36 CQP C21 C22 DOUB Y N 37 CQP C21 H21 SING N N 38 CQP C22 C23 SING Y N 39 CQP C22 H22 SING N N 40 CQP C23 C24 DOUB Y N 41 CQP C23 C28 SING Y N 42 CQP C24 N25 SING Y N 43 CQP C24 H24 SING N N 44 CQP N25 C26 DOUB Y N 45 CQP C26 C27 SING Y N 46 CQP C26 H26 SING N N 47 CQP C27 C28 DOUB Y N 48 CQP C27 H27 SING N N 49 CQP C29 C30 DOUB Y N 50 CQP C29 H29 SING N N 51 CQP C31 H311 SING N N 52 CQP C31 H312 SING N N 53 CQP C30 H30 SING N N 54 # 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 CQP SMILES ACDLabs 10.04 "O=S(=O)(c2c1ccncc1ccc2)NCC4NCC(OCc3ccc(Cl)cc3)C4" CQP SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(CO[C@H]2CN[C@H](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1" CQP SMILES CACTVS 3.341 "Clc1ccc(CO[CH]2CN[CH](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1" CQP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3C[C@H](CN3)OCc4ccc(cc4)Cl" CQP SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2cnccc2c(c1)S(=O)(=O)NCC3CC(CN3)OCc4ccc(cc4)Cl" CQP InChI InChI 1.03 "InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1" CQP InChIKey InChI 1.03 RLNNFNGBXLTQOB-RBUKOAKNSA-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 CQP "SYSTEMATIC NAME" ACDLabs 10.04 "N-({(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl}methyl)isoquinoline-5-sulfonamide" CQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQP "Create component" 2005-09-12 EBI CQP "Modify descriptor" 2011-06-04 RCSB #