data_1S5 # _chem_comp.id 1S5 _chem_comp.name "5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-30 _chem_comp.pdbx_modified_date 2014-04-04 _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 314.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1S5 _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 4BKU _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 1S5 OAA OAA O 0 1 N N N -28.119 -10.403 14.517 1.386 -0.677 2.182 OAA 1S5 1 1S5 CAB CAB C 0 1 N N N -27.713 -11.544 14.304 0.640 -0.992 1.265 CAB 1S5 2 1S5 CAC CAC C 0 1 N N N -26.936 -12.246 15.321 1.165 -1.367 0.002 CAC 1S5 3 1S5 OAD OAD O 0 1 N N N -26.482 -11.544 16.448 2.509 -1.382 -0.209 OAD 1S5 4 1S5 CAE CAE C 0 1 Y N N -27.059 -11.929 17.648 3.170 -0.194 -0.195 CAE 1S5 5 1S5 CAF CAF C 0 1 Y N N -26.352 -11.679 18.840 4.554 -0.170 -0.292 CAF 1S5 6 1S5 CAG CAG C 0 1 N N N -24.942 -11.118 18.772 5.323 -1.460 -0.414 CAG 1S5 7 1S5 CAH CAH C 0 1 N N N -28.065 -12.214 13.114 -0.761 -0.995 1.444 CAH 1S5 8 1S5 CAI CAI C 0 1 N N N -26.446 -13.528 15.048 0.311 -1.711 -0.992 CAI 1S5 9 1S5 CAJ CAJ C 0 1 Y N N -28.372 -12.398 17.711 2.461 0.994 -0.090 CAJ 1S5 10 1S5 CAK CAK C 0 1 Y N N -26.926 -11.974 20.086 5.227 1.036 -0.279 CAK 1S5 11 1S5 CAL CAL C 0 1 N N N -27.617 -13.535 12.887 -1.560 -1.348 0.412 CAL 1S5 12 1S5 NAM NAM N 0 1 N N N -26.794 -14.179 13.844 -1.032 -1.697 -0.785 NAM 1S5 13 1S5 CAN CAN C 0 1 Y N N -28.948 -12.705 18.965 3.132 2.200 -0.076 CAN 1S5 14 1S5 CAO CAO C 0 1 Y N N -28.221 -12.491 20.148 4.518 2.225 -0.168 CAO 1S5 15 1S5 NAP NAP N 0 1 N N N -28.818 -12.799 21.438 5.198 3.447 -0.154 NAP 1S5 16 1S5 CAQ CAQ C 0 1 N N N -27.935 -14.215 11.534 -3.056 -1.354 0.597 CAQ 1S5 17 1S5 CAR CAR C 0 1 N N N -26.308 -15.541 13.599 -1.929 -2.073 -1.881 CAR 1S5 18 1S5 CAS CAS C 0 1 N N N -29.014 -15.264 11.467 -3.634 -0.022 0.115 CAS 1S5 19 1S5 CAT CAT C 0 1 N N N -30.141 -15.185 12.458 -5.152 -0.028 0.302 CAT 1S5 20 1S5 CAU CAU C 0 1 N N N -31.251 -16.185 12.301 -5.731 1.304 -0.180 CAU 1S5 21 1S5 CAV CAV C 0 1 N N N -32.649 -15.709 12.502 -7.249 1.298 0.007 CAV 1S5 22 1S5 CAW CAW C 0 1 N N N -33.318 -16.110 13.770 -7.827 2.631 -0.474 CAW 1S5 23 1S5 HAG HAG H 0 1 N N N -24.983 -10.019 18.794 5.436 -1.719 -1.466 HAG 1S5 24 1S5 HAGA HAGA H 0 0 N N N -24.361 -11.481 19.633 6.308 -1.340 0.038 HAGA 1S5 25 1S5 HAGB HAGB H 0 0 N N N -24.461 -11.448 17.840 4.782 -2.255 0.100 HAGB 1S5 26 1S5 HAH HAH H 0 1 N N N -28.677 -11.717 12.376 -1.190 -0.718 2.396 HAH 1S5 27 1S5 HAI HAI H 0 1 N N N -25.800 -14.021 15.760 0.701 -1.998 -1.957 HAI 1S5 28 1S5 HAJ HAJ H 0 1 N N N -28.946 -12.526 16.805 1.383 0.974 -0.019 HAJ 1S5 29 1S5 HAK HAK H 0 1 N N N -26.368 -11.802 20.994 6.304 1.055 -0.354 HAK 1S5 30 1S5 HAN HAN H 0 1 N N N -29.950 -13.105 19.014 2.579 3.125 0.006 HAN 1S5 31 1S5 HNAP HNAP H 0 0 N N N -29.741 -13.158 21.301 6.166 3.464 -0.222 HNAP 1S5 32 1S5 HNAA HNAA H 0 0 N N N -28.261 -13.484 21.908 4.703 4.278 -0.076 HNAA 1S5 33 1S5 HAQ HAQ H 0 1 N N N -28.221 -13.416 10.834 -3.490 -2.169 0.018 HAQ 1S5 34 1S5 HAQA HAQA H 0 0 N N N -27.005 -14.690 11.188 -3.291 -1.492 1.652 HAQA 1S5 35 1S5 HAR HAR H 0 1 N N N -26.672 -15.890 12.621 -1.339 -2.326 -2.762 HAR 1S5 36 1S5 HARA HARA H 0 0 N N N -25.208 -15.544 13.603 -2.525 -2.936 -1.583 HARA 1S5 37 1S5 HARB HARB H 0 0 N N N -26.680 -16.210 14.389 -2.589 -1.238 -2.113 HARB 1S5 38 1S5 HAS HAS H 0 1 N N N -29.458 -15.212 10.462 -3.200 0.793 0.694 HAS 1S5 39 1S5 HASA HASA H 0 0 N N N -28.528 -16.241 11.602 -3.398 0.116 -0.940 HASA 1S5 40 1S5 HAT HAT H 0 1 N N N -29.712 -15.319 13.462 -5.587 -0.843 -0.276 HAT 1S5 41 1S5 HATA HATA H 0 0 N N N -30.584 -14.181 12.379 -5.388 -0.166 1.357 HATA 1S5 42 1S5 HAU HAU H 0 1 N N N -31.186 -16.590 11.280 -5.296 2.119 0.399 HAU 1S5 43 1S5 HAUA HAUA H 0 0 N N N -31.071 -16.991 13.027 -5.495 1.442 -1.235 HAUA 1S5 44 1S5 HAV HAV H 0 1 N N N -32.635 -14.610 12.466 -7.683 0.483 -0.571 HAV 1S5 45 1S5 HAVA HAVA H 0 0 N N N -33.255 -16.095 11.669 -7.485 1.161 1.063 HAVA 1S5 46 1S5 HAW HAW H 0 1 N N N -34.337 -15.697 13.794 -7.393 3.446 0.104 HAW 1S5 47 1S5 HAWA HAWA H 0 0 N N N -33.366 -17.207 13.828 -7.592 2.768 -1.530 HAWA 1S5 48 1S5 HAWB HAWB H 0 0 N N N -32.745 -15.722 14.625 -8.909 2.626 -0.341 HAWB 1S5 49 # 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 1S5 OAA CAB DOUB N N 1 1S5 CAB CAC SING N N 2 1S5 CAB CAH SING N N 3 1S5 CAC OAD SING N N 4 1S5 CAC CAI DOUB N N 5 1S5 OAD CAE SING N N 6 1S5 CAE CAF DOUB Y N 7 1S5 CAE CAJ SING Y N 8 1S5 CAF CAG SING N N 9 1S5 CAF CAK SING Y N 10 1S5 CAH CAL DOUB N N 11 1S5 CAI NAM SING N N 12 1S5 CAJ CAN DOUB Y N 13 1S5 CAK CAO DOUB Y N 14 1S5 CAL NAM SING N N 15 1S5 CAL CAQ SING N N 16 1S5 NAM CAR SING N N 17 1S5 CAN CAO SING Y N 18 1S5 CAO NAP SING N N 19 1S5 CAQ CAS SING N N 20 1S5 CAS CAT SING N N 21 1S5 CAT CAU SING N N 22 1S5 CAU CAV SING N N 23 1S5 CAV CAW SING N N 24 1S5 CAG HAG SING N N 25 1S5 CAG HAGA SING N N 26 1S5 CAG HAGB SING N N 27 1S5 CAH HAH SING N N 28 1S5 CAI HAI SING N N 29 1S5 CAJ HAJ SING N N 30 1S5 CAK HAK SING N N 31 1S5 CAN HAN SING N N 32 1S5 NAP HNAP SING N N 33 1S5 NAP HNAA SING N N 34 1S5 CAQ HAQ SING N N 35 1S5 CAQ HAQA SING N N 36 1S5 CAR HAR SING N N 37 1S5 CAR HARA SING N N 38 1S5 CAR HARB SING N N 39 1S5 CAS HAS SING N N 40 1S5 CAS HASA SING N N 41 1S5 CAT HAT SING N N 42 1S5 CAT HATA SING N N 43 1S5 CAU HAU SING N N 44 1S5 CAU HAUA SING N N 45 1S5 CAV HAV SING N N 46 1S5 CAV HAVA SING N N 47 1S5 CAW HAW SING N N 48 1S5 CAW HAWA SING N N 49 1S5 CAW HAWB SING N N 50 # 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 1S5 SMILES ACDLabs 12.01 "O(c1c[n+](c(cc1O)CCCCCC)C)c2ccc(N)cc2C" 1S5 InChI InChI 1.03 "InChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3/p+1" 1S5 InChIKey InChI 1.03 YALGUPBMXZEXMF-UHFFFAOYSA-O 1S5 SMILES_CANONICAL CACTVS 3.370 "CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C" 1S5 SMILES CACTVS 3.370 "CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C" 1S5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N" 1S5 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)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 1S5 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium" 1S5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-azanyl-2-methyl-phenoxy)-2-hexyl-1-methyl-pyridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1S5 "Create component" 2013-04-30 EBI 1S5 "Initial release" 2014-04-09 RCSB #