data_NRM # _chem_comp.id NRM _chem_comp.name "N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-06 _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 297.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRM _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 3NRM _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 NRM C1 C1 C 0 1 Y N N 6.402 29.395 8.917 -4.207 0.190 0.002 C1 NRM 1 NRM N1 N1 N 0 1 N N N 2.498 33.514 6.453 1.812 1.016 0.011 N1 NRM 2 NRM S1 S1 S 0 1 Y N N 2.201 33.739 3.673 3.508 -1.203 -0.014 S1 NRM 3 NRM C2 C2 C 0 1 Y N N 5.372 30.523 6.149 -1.465 -1.464 -0.014 C2 NRM 4 NRM N2 N2 N 0 1 Y N N 3.752 32.127 8.874 -1.056 1.983 0.022 N2 NRM 5 NRM C3 C3 C 0 1 Y N N 4.858 31.113 4.980 -0.205 -1.943 -0.024 C3 NRM 6 NRM N3 N3 N 0 1 Y N N 4.936 30.940 7.378 -1.681 -0.110 -0.000 N3 NRM 7 NRM N4 N4 N 0 1 Y N N 7.554 27.700 9.799 -6.397 0.151 -0.057 N4 NRM 8 NRM C5 C5 C 0 1 Y N N 3.441 32.505 6.377 0.701 0.186 0.002 C5 NRM 9 NRM N5 N5 N 0 1 Y N N 8.323 28.251 8.845 -5.938 -1.166 0.060 N5 NRM 10 NRM C6 C6 C 0 1 Y N N 3.990 31.899 7.524 -0.603 0.741 0.009 C6 NRM 11 NRM N6 N6 N 0 1 Y N N 1.314 34.880 3.074 5.187 -0.959 -0.012 N6 NRM 12 NRM C7 C7 C 0 1 Y N N 5.347 30.443 8.605 -2.805 0.667 0.008 C7 NRM 13 NRM N7 N7 N 0 1 Y N N 3.916 32.075 5.130 0.851 -1.123 -0.021 N7 NRM 14 NRM C8 C8 C 0 1 Y N N 7.639 29.272 8.295 -4.632 -1.151 0.093 C8 NRM 15 NRM C9 C9 C 0 1 Y N N 4.577 31.226 9.488 -2.387 1.968 0.021 C9 NRM 16 NRM C10 C10 C 0 1 Y N N 6.378 28.372 9.855 -5.325 0.970 -0.086 C10 NRM 17 NRM C11 C11 C 0 1 Y N N 1.987 34.142 5.348 3.091 0.466 0.005 C11 NRM 18 NRM C12 C12 C 0 1 Y N N 1.147 35.242 5.356 4.275 1.135 0.012 C12 NRM 19 NRM C13 C13 C 0 1 N N N -0.119 36.807 3.768 6.782 0.904 0.008 C13 NRM 20 NRM C14 C14 C 0 1 Y N N 0.780 35.650 4.072 5.390 0.326 0.002 C14 NRM 21 NRM HN1 HN1 H 0 1 N N N 2.175 33.798 7.356 1.698 1.979 0.021 HN1 NRM 22 NRM H2 H2 H 0 1 N N N 6.112 29.740 6.077 -2.303 -2.146 -0.021 H2 NRM 23 NRM H3 H3 H 0 1 N N N 5.201 30.811 4.001 -0.045 -3.011 -0.035 H3 NRM 24 NRM H8 H8 H 0 1 N N N 7.997 29.900 7.493 -3.990 -2.015 0.175 H8 NRM 25 NRM H9 H9 H 0 1 N N N 4.634 31.123 10.562 -3.028 2.838 0.031 H9 NRM 26 NRM H10 H10 H 0 1 N N N 5.557 28.148 10.520 -5.347 2.047 -0.164 H10 NRM 27 NRM H12 H12 H 0 1 N N N 0.812 35.732 6.258 4.337 2.213 0.023 H12 NRM 28 NRM H13 H13 H 0 1 N N N -0.246 36.897 2.679 7.117 1.054 -1.018 H13 NRM 29 NRM H13A H13A H 0 0 N N N -1.099 36.643 4.239 6.777 1.859 0.533 H13A NRM 30 NRM H13B H13B H 0 0 N N N 0.327 37.732 4.163 7.458 0.215 0.514 H13B NRM 31 NRM HN4 HN4 H 0 1 N N N 7.808 26.922 10.374 -7.326 0.428 -0.104 HN4 NRM 32 # 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 NRM C8 C1 SING Y N 1 NRM C7 C1 SING Y N 2 NRM C1 C10 DOUB Y N 3 NRM C11 N1 SING N N 4 NRM C5 N1 SING N N 5 NRM N1 HN1 SING N N 6 NRM N6 S1 SING Y N 7 NRM S1 C11 SING Y N 8 NRM C3 C2 DOUB Y N 9 NRM C2 N3 SING Y N 10 NRM C2 H2 SING N N 11 NRM C6 N2 DOUB Y N 12 NRM N2 C9 SING Y N 13 NRM C3 N7 SING Y N 14 NRM C3 H3 SING N N 15 NRM N3 C6 SING Y N 16 NRM N3 C7 SING Y N 17 NRM N5 N4 SING Y N 18 NRM N4 C10 SING Y N 19 NRM N7 C5 DOUB Y N 20 NRM C5 C6 SING Y N 21 NRM C8 N5 DOUB Y N 22 NRM N6 C14 DOUB Y N 23 NRM C7 C9 DOUB Y N 24 NRM C8 H8 SING N N 25 NRM C9 H9 SING N N 26 NRM C10 H10 SING N N 27 NRM C11 C12 DOUB Y N 28 NRM C14 C12 SING Y N 29 NRM C12 H12 SING N N 30 NRM C13 C14 SING N N 31 NRM C13 H13 SING N N 32 NRM C13 H13A SING N N 33 NRM C13 H13B SING N N 34 NRM N4 HN4 SING N N 35 # 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 NRM SMILES ACDLabs 12.01 "n4c(Nc1snc(c1)C)c3ncc(c2cnnc2)n3cc4" NRM SMILES_CANONICAL CACTVS 3.370 "Cc1cc(Nc2nccn3c(cnc23)c4c[nH]nc4)sn1" NRM SMILES CACTVS 3.370 "Cc1cc(Nc2nccn3c(cnc23)c4c[nH]nc4)sn1" NRM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(sn1)Nc2c3ncc(n3ccn2)c4c[nH]nc4" NRM SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(sn1)Nc2c3ncc(n3ccn2)c4c[nH]nc4" NRM InChI InChI 1.03 "InChI=1S/C13H11N7S/c1-8-4-11(21-19-8)18-12-13-15-7-10(9-5-16-17-6-9)20(13)3-2-14-12/h2-7H,1H3,(H,14,18)(H,16,17)" NRM InChIKey InChI 1.03 XWFNCZUACYBPGT-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 NRM "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-methyl-1,2-thiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine" NRM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-methyl-N-[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NRM "Create component" 2010-07-06 RCSB NRM "Modify aromatic_flag" 2011-06-04 RCSB NRM "Modify descriptor" 2011-06-04 RCSB #