data_HFS # _chem_comp.id HFS _chem_comp.name "1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HYDROXYFASUDIL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 307.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HFS _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 2ERZ _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 HFS O1 O1 O 0 1 N N N 3.214 10.101 5.001 5.429 0.728 0.386 O1 HFS 1 HFS C1 C1 C 0 1 Y N N 3.929 10.053 4.008 4.314 -0.020 0.199 C1 HFS 2 HFS N1 N1 N 0 1 Y N N 3.418 9.896 2.691 4.408 -1.329 0.083 N1 HFS 3 HFS C2 C2 C 0 1 Y N N 4.171 9.723 1.513 3.351 -2.109 -0.100 C2 HFS 4 HFS C3 C3 C 0 1 Y N N 5.628 9.686 1.610 2.090 -1.606 -0.182 C3 HFS 5 HFS C4 C4 C 0 1 Y N N 6.270 9.829 2.930 1.905 -0.214 -0.068 C4 HFS 6 HFS C5 C5 C 0 1 Y N N 7.784 9.751 3.120 0.638 0.380 -0.141 C5 HFS 7 HFS C6 C6 C 0 1 Y N N 8.348 9.882 4.476 0.524 1.733 -0.029 C6 HFS 8 HFS C7 C7 C 0 1 Y N N 7.488 10.090 5.635 1.647 2.533 0.169 C7 HFS 9 HFS C8 C8 C 0 1 Y N N 6.026 10.162 5.488 2.893 1.988 0.250 C8 HFS 10 HFS C9 C9 C 0 1 Y N N 5.405 10.029 4.180 3.049 0.600 0.133 C9 HFS 11 HFS S1 S1 S 0 1 N N N 8.984 9.480 1.798 -0.795 -0.614 -0.392 S1 HFS 12 HFS O2 O2 O 0 1 N N N 8.693 8.259 1.089 -0.759 -1.607 0.624 O2 HFS 13 HFS O3 O3 O 0 1 N N N 9.052 10.684 1.004 -0.850 -0.868 -1.789 O3 HFS 14 HFS N2 N2 N 0 1 N N S 10.627 9.153 2.463 -2.116 0.327 -0.054 N2 HFS 15 HFS C10 C10 C 0 1 N N N 11.500 10.178 3.111 -2.836 1.073 -1.150 C10 HFS 16 HFS C11 C11 C 0 1 N N N 12.705 10.475 2.223 -4.175 0.475 -1.216 C11 HFS 17 HFS C12 C12 C 0 1 N N N 13.705 9.315 2.228 -4.960 0.538 0.085 C12 HFS 18 HFS N3 N3 N 0 1 N N N 13.175 8.111 1.549 -4.721 -0.745 0.701 N3 HFS 19 HFS C13 C13 C 0 1 N N N 12.406 7.295 2.517 -3.691 -0.541 1.753 C13 HFS 20 HFS C14 C14 C 0 1 N N N 10.979 7.752 2.826 -2.610 0.451 1.291 C14 HFS 21 HFS HO1 HO1 H 0 1 N N N 3.555 10.205 5.881 5.754 0.970 -0.492 HO1 HFS 22 HFS H2 H2 H 0 1 N N N 3.640 9.620 0.551 3.496 -3.176 -0.188 H2 HFS 23 HFS H3 H3 H 0 1 N N N 6.235 9.551 0.698 1.245 -2.261 -0.333 H3 HFS 24 HFS H6 H6 H 0 1 N N N 9.439 9.823 4.626 -0.452 2.192 -0.090 H6 HFS 25 HFS H7 H7 H 0 1 N N N 7.947 10.193 6.632 1.528 3.603 0.259 H7 HFS 26 HFS H8 H8 H 0 1 N N N 5.385 10.318 6.372 3.755 2.621 0.404 H8 HFS 27 HFS H101 1H10 H 0 0 N N N 10.935 11.103 3.371 -2.908 2.132 -0.901 H101 HFS 28 HFS H102 2H10 H 0 0 N N N 11.804 9.877 4.140 -2.317 0.942 -2.100 H102 HFS 29 HFS H111 1H11 H 0 0 N N N 12.392 10.739 1.186 -4.745 0.990 -1.989 H111 HFS 30 HFS H112 2H11 H 0 0 N N N 13.193 11.436 2.506 -4.072 -0.570 -1.507 H112 HFS 31 HFS H121 1H12 H 0 0 N N N 14.682 9.625 1.791 -4.586 1.342 0.719 H121 HFS 32 HFS H122 2H12 H 0 0 N N N 14.040 9.077 3.264 -6.023 0.673 -0.116 H122 HFS 33 HFS HN3 HN3 H 0 1 N N N 13.909 7.572 1.089 -5.573 -1.002 1.176 HN3 HFS 34 HFS H131 1H13 H 0 0 N N N 12.392 6.232 2.180 -4.171 -0.155 2.652 H131 HFS 35 HFS H132 2H13 H 0 0 N N N 12.981 7.202 3.467 -3.222 -1.497 1.983 H132 HFS 36 HFS H141 1H14 H 0 0 N N N 10.758 7.579 3.905 -1.760 0.357 1.966 H141 HFS 37 HFS H142 2H14 H 0 0 N N N 10.252 7.050 2.353 -3.011 1.458 1.403 H142 HFS 38 # # 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 HFS O1 C1 SING N N 1 HFS O1 HO1 SING N N 2 HFS C1 N1 SING Y N 3 HFS C1 C9 DOUB Y N 4 HFS N1 C2 DOUB Y N 5 HFS C2 C3 SING Y N 6 HFS C2 H2 SING N N 7 HFS C3 C4 DOUB Y N 8 HFS C3 H3 SING N N 9 HFS C4 C5 SING Y N 10 HFS C4 C9 SING Y N 11 HFS C5 C6 DOUB Y N 12 HFS C5 S1 SING N N 13 HFS C6 C7 SING Y N 14 HFS C6 H6 SING N N 15 HFS C7 C8 DOUB Y N 16 HFS C7 H7 SING N N 17 HFS C8 C9 SING Y N 18 HFS C8 H8 SING N N 19 HFS S1 O2 DOUB N N 20 HFS S1 O3 DOUB N N 21 HFS S1 N2 SING N N 22 HFS N2 C10 SING N N 23 HFS N2 C14 SING N N 24 HFS C10 C11 SING N N 25 HFS C10 H101 SING N N 26 HFS C10 H102 SING N N 27 HFS C11 C12 SING N N 28 HFS C11 H111 SING N N 29 HFS C11 H112 SING N N 30 HFS C12 N3 SING N N 31 HFS C12 H121 SING N N 32 HFS C12 H122 SING N N 33 HFS N3 C13 SING N N 34 HFS N3 HN3 SING N N 35 HFS C13 C14 SING N N 36 HFS C13 H131 SING N N 37 HFS C13 H132 SING N N 38 HFS C14 H141 SING N N 39 HFS C14 H142 SING N N 40 # # 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 HFS SMILES ACDLabs 10.04 "O=S(=O)(c2c1ccnc(O)c1ccc2)N3CCCNCC3" HFS SMILES_CANONICAL CACTVS 3.341 "Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3" HFS SMILES CACTVS 3.341 "Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3" HFS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(ccnc2O)c(c1)S(=O)(=O)[N@]3CCCNCC3" HFS SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(ccnc2O)c(c1)S(=O)(=O)N3CCCNCC3" HFS InChI InChI 1.03 "InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)" HFS InChIKey InChI 1.03 ZAVGJDAFCZAWSZ-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 HFS "SYSTEMATIC NAME" ACDLabs 10.04 "5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol" HFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[[(1S)-1,4-diazepan-1-yl]sulfonyl]isoquinolin-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 HFS "Create component" 2005-10-26 RCSB HFS "Modify descriptor" 2011-06-04 RCSB HFS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HFS _pdbx_chem_comp_synonyms.name HYDROXYFASUDIL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##