data_1HP # _chem_comp.id 1HP _chem_comp.name "4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 240.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HP _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 2QSE _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 1HP CAI CAI C 0 1 Y N N 3.425 4.036 -6.449 -0.521 0.562 -0.002 CAI 1HP 1 1HP CAQ CAQ C 0 1 Y N N 2.143 3.753 -6.010 -1.866 0.233 0.001 CAQ 1HP 2 1HP NAR NAR N 0 1 Y N N 1.381 4.284 -5.070 -3.039 0.969 0.002 NAR 1HP 3 1HP CAA CAA C 0 1 N N N 1.777 5.413 -4.200 -3.149 2.430 0.000 CAA 1HP 4 1HP CAM CAM C 0 1 Y N N 0.225 3.634 -5.058 -4.073 0.078 0.004 CAM 1HP 5 1HP NAB NAB N 0 1 N N N -0.793 3.889 -4.255 -5.408 0.416 0.006 NAB 1HP 6 1HP NAK NAK N 0 1 Y N N 0.220 2.678 -5.980 -3.606 -1.147 0.005 NAK 1HP 7 1HP CAP CAP C 0 1 Y N N 1.404 2.723 -6.598 -2.250 -1.121 0.002 CAP 1HP 8 1HP NAJ NAJ N 0 1 Y N N 1.926 1.985 -7.599 -1.323 -2.079 0.003 NAJ 1HP 9 1HP CAH CAH C 0 1 Y N N 3.148 2.227 -8.038 -0.039 -1.798 0.001 CAH 1HP 10 1HP CAO CAO C 0 1 Y N N 3.917 3.265 -7.498 0.412 -0.477 -0.007 CAO 1HP 11 1HP CAN CAN C 0 1 Y N N 5.208 3.471 -7.950 1.866 -0.181 -0.010 CAN 1HP 12 1HP CAF CAF C 0 1 Y N N 5.553 3.429 -9.300 2.309 1.141 -0.013 CAF 1HP 13 1HP CAD CAD C 0 1 Y N N 6.884 3.608 -9.671 3.661 1.413 -0.014 CAD 1HP 14 1HP CAL CAL C 0 1 Y N N 7.851 3.820 -8.687 4.580 0.373 -0.014 CAL 1HP 15 1HP OAC OAC O 0 1 N N N 9.152 3.997 -9.001 5.911 0.645 -0.017 OAC 1HP 16 1HP CAE CAE C 0 1 Y N N 7.498 3.849 -7.344 4.142 -0.944 -0.011 CAE 1HP 17 1HP CAG CAG C 0 1 Y N N 6.180 3.666 -6.973 2.791 -1.223 -0.003 CAG 1HP 18 1HP HAI HAI H 0 1 N N N 4.016 4.819 -5.998 -0.203 1.594 -0.004 HAI 1HP 19 1HP HAA1 1HAA H 0 0 N N N 1.875 5.060 -3.163 -3.178 2.791 -1.028 HAA1 1HP 20 1HP HAA2 2HAA H 0 0 N N N 2.741 5.819 -4.542 -4.063 2.726 0.515 HAA2 1HP 21 1HP HAA3 3HAA H 0 0 N N N 1.010 6.200 -4.248 -2.288 2.860 0.512 HAA3 1HP 22 1HP HAB1 1HAB H 0 0 N N N -0.466 3.953 -3.312 -5.672 1.349 0.005 HAB1 1HP 23 1HP HAB2 2HAB H 0 0 N N N -1.218 4.754 -4.520 -6.084 -0.280 0.007 HAB2 1HP 24 1HP HAH HAH H 0 1 N N N 3.561 1.614 -8.826 0.680 -2.604 0.001 HAH 1HP 25 1HP HAF HAF H 0 1 N N N 4.796 3.259 -10.051 1.594 1.951 -0.014 HAF 1HP 26 1HP HAD HAD H 0 1 N N N 7.166 3.583 -10.713 4.005 2.437 -0.017 HAD 1HP 27 1HP HOAC HOAC H 0 0 N N N 9.248 4.039 -9.945 6.298 0.725 0.866 HOAC 1HP 28 1HP HAE HAE H 0 1 N N N 8.254 4.015 -6.590 4.859 -1.752 -0.010 HAE 1HP 29 1HP HAG HAG H 0 1 N N N 5.905 3.674 -5.929 2.451 -2.248 0.004 HAG 1HP 30 # 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 1HP CAD CAF DOUB Y N 1 1HP CAD CAL SING Y N 2 1HP CAF CAN SING Y N 3 1HP OAC CAL SING N N 4 1HP CAL CAE DOUB Y N 5 1HP CAH NAJ DOUB Y N 6 1HP CAH CAO SING Y N 7 1HP CAN CAO SING Y N 8 1HP CAN CAG DOUB Y N 9 1HP NAJ CAP SING Y N 10 1HP CAO CAI DOUB Y N 11 1HP CAE CAG SING Y N 12 1HP CAP CAQ DOUB Y N 13 1HP CAP NAK SING Y N 14 1HP CAI CAQ SING Y N 15 1HP CAQ NAR SING Y N 16 1HP NAK CAM DOUB Y N 17 1HP NAR CAM SING Y N 18 1HP NAR CAA SING N N 19 1HP CAM NAB SING N N 20 1HP CAI HAI SING N N 21 1HP CAA HAA1 SING N N 22 1HP CAA HAA2 SING N N 23 1HP CAA HAA3 SING N N 24 1HP NAB HAB1 SING N N 25 1HP NAB HAB2 SING N N 26 1HP CAH HAH SING N N 27 1HP CAF HAF SING N N 28 1HP CAD HAD SING N N 29 1HP OAC HOAC SING N N 30 1HP CAE HAE SING N N 31 1HP CAG HAG SING N N 32 # 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 1HP SMILES ACDLabs 10.04 "n1cc(cc2c1nc(n2C)N)c3ccc(O)cc3" 1HP SMILES_CANONICAL CACTVS 3.341 "Cn1c(N)nc2ncc(cc12)c3ccc(O)cc3" 1HP SMILES CACTVS 3.341 "Cn1c(N)nc2ncc(cc12)c3ccc(O)cc3" 1HP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c2cc(cnc2nc1N)c3ccc(cc3)O" 1HP SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c2cc(cnc2nc1N)c3ccc(cc3)O" 1HP InChI InChI 1.03 "InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)" 1HP InChIKey InChI 1.03 UGJXOCBVCWTJFP-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 1HP "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol" 1HP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-amino-1-methyl-imidazo[5,4-e]pyridin-6-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1HP "Create component" 2007-08-15 RCSB 1HP "Modify aromatic_flag" 2011-06-04 RCSB 1HP "Modify descriptor" 2011-06-04 RCSB #