data_0HM # _chem_comp.id 0HM _chem_comp.name "2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2012-01-19 _chem_comp.pdbx_modified_date 2012-03-16 _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 414.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0HM _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 4D8N _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 0HM CAB CAB C 0 1 Y N N 25.525 10.901 35.882 -3.894 -1.376 -1.518 CAB 0HM 1 0HM CAC CAC C 0 1 Y N N 25.689 12.279 35.782 -4.201 -2.526 -2.221 CAC 0HM 2 0HM CAD CAD C 0 1 Y N N 25.680 12.890 34.530 -4.864 -3.564 -1.594 CAD 0HM 3 0HM CAE CAE C 0 1 Y N N 25.509 12.122 33.384 -5.220 -3.452 -0.262 CAE 0HM 4 0HM CAF CAF C 0 1 Y N N 25.346 10.743 33.489 -4.912 -2.303 0.441 CAF 0HM 5 0HM CAA CAA C 0 1 Y N N 25.352 10.131 34.736 -4.244 -1.267 -0.185 CAA 0HM 6 0HM CAL CAL C 0 1 N N N 25.141 8.621 34.858 -3.909 -0.014 0.582 CAL 0HM 7 0HM NAG NAG N 0 1 Y N N 25.589 7.930 33.641 -2.655 -0.210 1.314 NAG 0HM 8 0HM CAK CAK C 0 1 Y N N 24.835 7.745 32.565 -2.529 -0.640 2.608 CAK 0HM 9 0HM CAJ CAJ C 0 1 Y N N 25.590 7.113 31.672 -1.210 -0.678 2.878 CAJ 0HM 10 0HM NAI NAI N 0 1 Y N N 26.790 6.914 32.209 -0.550 -0.282 1.780 NAI 0HM 11 0HM CAH CAH C 0 1 Y N N 26.798 7.413 33.439 -1.409 -0.006 0.837 CAH 0HM 12 0HM CBD CBD C 0 1 N N N 27.983 7.392 34.407 -1.067 0.472 -0.551 CBD 0HM 13 0HM NAN NAN N 1 1 Y N N 27.974 6.177 35.256 -0.905 1.928 -0.540 NAN 0HM 14 0HM CAM CAM C 0 1 Y N N 28.204 4.925 34.669 -1.936 2.689 -0.833 CAM 0HM 15 0HM CAQ CAQ C 0 1 Y N N 28.174 3.773 35.450 -1.827 4.072 -0.834 CAQ 0HM 16 0HM CAR CAR C 0 1 Y N N 27.913 3.871 36.813 -0.614 4.659 -0.522 CAR 0HM 17 0HM CAP CAP C 0 1 Y N N 27.685 5.110 37.407 0.464 3.832 -0.215 CAP 0HM 18 0HM OBE OBE O 0 1 N N N 27.410 5.172 38.738 1.673 4.363 0.097 OBE 0HM 19 0HM CAO CAO C 0 1 Y N N 27.721 6.269 36.636 0.279 2.445 -0.229 CAO 0HM 20 0HM CAS CAS C 0 1 N N N 27.586 7.640 37.303 1.408 1.550 0.099 CAS 0HM 21 0HM OAU OAU O 0 1 N N N 28.408 8.524 37.063 1.678 1.312 1.260 OAU 0HM 22 0HM NAT NAT N 0 1 N N N 26.546 7.773 38.128 2.138 0.997 -0.889 NAT 0HM 23 0HM CAX CAX C 0 1 Y N N 26.222 8.897 38.760 3.115 0.043 -0.587 CAX 0HM 24 0HM CAY CAY C 0 1 Y N N 24.937 9.021 39.281 2.924 -0.837 0.472 CAY 0HM 25 0HM CAZ CAZ C 0 1 Y N N 24.534 10.200 39.901 3.891 -1.778 0.767 CAZ 0HM 26 0HM CAW CAW C 0 1 Y N N 27.104 9.970 38.871 4.275 -0.032 -1.347 CAW 0HM 27 0HM CAV CAV C 0 1 Y N N 26.704 11.149 39.493 5.237 -0.975 -1.046 CAV 0HM 28 0HM CBA CBA C 0 1 Y N N 25.418 11.269 40.008 5.047 -1.846 0.012 CBA 0HM 29 0HM CBB CBB C 0 1 N N N 24.988 12.577 40.676 6.099 -2.874 0.338 CBB 0HM 30 0HM NBC NBC N 0 1 N N N 23.777 12.374 41.482 5.829 -4.107 -0.413 NBC 0HM 31 0HM H1 H1 H 0 1 N N N 25.532 10.427 36.853 -3.377 -0.565 -2.008 H1 0HM 32 0HM H2 H2 H 0 1 N N N 25.823 12.874 36.673 -3.924 -2.613 -3.261 H2 0HM 33 0HM H3 H3 H 0 1 N N N 25.806 13.960 34.450 -5.104 -4.462 -2.143 H3 0HM 34 0HM H4 H4 H 0 1 N N N 25.503 12.594 32.413 -5.741 -4.262 0.227 H4 0HM 35 0HM H5 H5 H 0 1 N N N 25.214 10.147 32.598 -5.190 -2.216 1.481 H5 0HM 36 0HM H6 H6 H 0 1 N N N 24.071 8.418 35.015 -3.798 0.819 -0.112 H6 0HM 37 0HM H7 H7 H 0 1 N N N 25.715 8.245 35.718 -4.711 0.206 1.287 H7 0HM 38 0HM H8 H8 H 0 1 N N N 23.806 8.049 32.439 -3.332 -0.898 3.282 H8 0HM 39 0HM H9 H9 H 0 1 N N N 25.282 6.813 30.681 -0.763 -0.971 3.816 H9 0HM 40 0HM H10 H10 H 0 1 N N N 28.918 7.415 33.827 -0.137 0.005 -0.877 H10 0HM 41 0HM H11 H11 H 0 1 N N N 27.931 8.280 35.054 -1.869 0.201 -1.237 H11 0HM 42 0HM H12 H12 H 0 1 N N N 28.405 4.854 33.610 -2.882 2.230 -1.076 H12 0HM 43 0HM H13 H13 H 0 1 N N N 28.353 2.808 35.000 -2.682 4.685 -1.077 H13 0HM 44 0HM H14 H14 H 0 1 N N N 27.887 2.976 37.417 -0.505 5.734 -0.517 H14 0HM 45 0HM H15 H15 H 0 1 N N N 27.426 4.296 39.106 1.824 4.466 1.046 H15 0HM 46 0HM H16 H16 H 0 1 N N N 25.969 6.971 38.282 1.987 1.260 -1.810 H16 0HM 47 0HM H17 H17 H 0 1 N N N 24.246 8.194 39.203 2.022 -0.784 1.062 H17 0HM 48 0HM H18 H18 H 0 1 N N N 23.534 10.285 40.300 3.743 -2.463 1.590 H18 0HM 49 0HM H19 H19 H 0 1 N N N 28.104 9.886 38.472 4.424 0.648 -2.173 H19 0HM 50 0HM H20 H20 H 0 1 N N N 27.396 11.974 39.576 6.139 -1.034 -1.637 H20 0HM 51 0HM H21 H21 H 0 1 N N N 25.800 12.934 41.327 7.081 -2.489 0.063 H21 0HM 52 0HM H22 H22 H 0 1 N N N 24.783 13.329 39.900 6.080 -3.087 1.407 H22 0HM 53 0HM H23 H23 H 0 1 N N N 23.512 13.238 41.910 5.778 -3.923 -1.404 H23 0HM 54 0HM H24 H24 H 0 1 N N N 23.035 12.052 40.894 6.521 -4.812 -0.211 H24 0HM 55 # 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 0HM CAJ NAI SING Y N 1 0HM CAJ CAK DOUB Y N 2 0HM NAI CAH DOUB Y N 3 0HM CAK NAG SING Y N 4 0HM CAE CAF DOUB Y N 5 0HM CAE CAD SING Y N 6 0HM CAH NAG SING Y N 7 0HM CAH CBD SING N N 8 0HM CAF CAA SING Y N 9 0HM NAG CAL SING N N 10 0HM CBD NAN SING N N 11 0HM CAD CAC DOUB Y N 12 0HM CAM NAN SING Y N 13 0HM CAM CAQ DOUB Y N 14 0HM CAA CAL SING N N 15 0HM CAA CAB DOUB Y N 16 0HM NAN CAO DOUB Y N 17 0HM CAQ CAR SING Y N 18 0HM CAC CAB SING Y N 19 0HM CAO CAS SING N N 20 0HM CAO CAP SING Y N 21 0HM CAR CAP DOUB Y N 22 0HM OAU CAS DOUB N N 23 0HM CAS NAT SING N N 24 0HM CAP OBE SING N N 25 0HM NAT CAX SING N N 26 0HM CAX CAW DOUB Y N 27 0HM CAX CAY SING Y N 28 0HM CAW CAV SING Y N 29 0HM CAY CAZ DOUB Y N 30 0HM CAV CBA DOUB Y N 31 0HM CAZ CBA SING Y N 32 0HM CBA CBB SING N N 33 0HM CBB NBC SING N N 34 0HM CAB H1 SING N N 35 0HM CAC H2 SING N N 36 0HM CAD H3 SING N N 37 0HM CAE H4 SING N N 38 0HM CAF H5 SING N N 39 0HM CAL H6 SING N N 40 0HM CAL H7 SING N N 41 0HM CAK H8 SING N N 42 0HM CAJ H9 SING N N 43 0HM CBD H10 SING N N 44 0HM CBD H11 SING N N 45 0HM CAM H12 SING N N 46 0HM CAQ H13 SING N N 47 0HM CAR H14 SING N N 48 0HM OBE H15 SING N N 49 0HM NAT H16 SING N N 50 0HM CAY H17 SING N N 51 0HM CAZ H18 SING N N 52 0HM CAW H19 SING N N 53 0HM CAV H20 SING N N 54 0HM CBB H21 SING N N 55 0HM CBB H22 SING N N 56 0HM NBC H23 SING N N 57 0HM NBC H24 SING N N 58 # 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 0HM SMILES ACDLabs 12.01 "O=C(Nc1ccc(cc1)CN)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4" 0HM InChI InChI 1.03 "InChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1" 0HM InChIKey InChI 1.03 DMRCMJXUFJLJKH-UHFFFAOYSA-O 0HM SMILES_CANONICAL CACTVS 3.370 "NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1" 0HM SMILES CACTVS 3.370 "NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1" 0HM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O" 0HM SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O" # 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 0HM "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium" 0HM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(aminomethyl)phenyl]-3-oxidanyl-1-[[1-(phenylmethyl)imidazol-2-yl]methyl]pyridin-1-ium-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0HM "Create component" 2012-01-19 RCSB #