data_G2N # _chem_comp.id G2N _chem_comp.name "ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-25 _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 325.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G2N _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 3N2G _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 G2N CAA CAA C 0 1 N N N 109.366 81.025 9.716 8.185 0.181 0.083 CAA G2N 1 G2N CAB CAB C 0 1 N N N 116.932 84.260 5.840 -2.394 -2.215 -1.484 CAB G2N 2 G2N NAC NAC N 0 1 N N N 112.614 88.448 6.295 0.310 2.426 -0.400 NAC G2N 3 G2N OAD OAD O 0 1 N N N 109.031 83.122 8.624 4.187 1.167 -0.234 OAD G2N 4 G2N CAE CAE C 0 1 Y N N 118.228 89.438 4.360 -6.714 1.065 0.133 CAE G2N 5 G2N CAF CAF C 0 1 Y N N 117.743 89.194 5.646 -6.449 -0.291 0.048 CAF G2N 6 G2N CAG CAG C 0 1 Y N N 117.866 88.649 3.261 -5.675 1.978 0.191 CAG G2N 7 G2N CAH CAH C 0 1 Y N N 116.881 88.125 5.804 -5.146 -0.742 0.026 CAH G2N 8 G2N CAI CAI C 0 1 Y N N 116.990 87.583 3.430 -4.367 1.542 0.166 CAI G2N 9 G2N CAJ CAJ C 0 1 Y N N 112.430 84.332 6.658 1.237 -1.532 0.384 CAJ G2N 10 G2N CAK CAK C 0 1 N N N 110.597 81.182 8.795 6.772 0.748 -0.069 CAK G2N 11 G2N NAL NAL N 0 1 N N N 114.558 86.933 5.435 -1.732 0.568 0.109 NAL G2N 12 G2N NAM NAM N 0 1 Y N N 111.482 86.500 7.012 1.869 0.692 -0.116 NAM G2N 13 G2N NAN NAN N 0 1 N N N 110.356 84.657 7.683 3.550 -0.928 0.133 NAN G2N 14 G2N NAO NAO N 0 1 N N N 114.588 84.169 5.524 -1.124 -2.064 0.609 NAO G2N 15 G2N OAP OAP O 0 1 N N N 111.093 82.468 8.191 5.802 -0.319 0.096 OAP G2N 16 G2N CAQ CAQ C 0 1 N N N 110.133 83.429 8.162 4.502 0.015 -0.010 CAQ G2N 17 G2N CAR CAR C 0 1 N N N 115.646 86.321 5.030 -2.698 -0.300 0.063 CAR G2N 18 G2N CAS CAS C 0 1 Y N N 112.518 87.113 6.431 0.607 1.096 -0.138 CAS G2N 19 G2N CAT CAT C 0 1 Y N N 116.533 87.317 4.713 -4.092 0.173 0.091 CAT G2N 20 G2N CAU CAU C 0 1 Y N N 111.436 85.161 7.140 2.205 -0.567 0.130 CAU G2N 21 G2N CAV CAV C 0 1 Y N N 113.519 84.933 6.048 -0.095 -1.158 0.373 CAV G2N 22 G2N CAW CAW C 0 1 Y N N 113.521 86.316 5.927 -0.427 0.185 0.112 CAW G2N 23 G2N CAX CAX C 0 1 N N R 115.797 84.779 4.970 -2.426 -1.780 -0.018 CAX G2N 24 G2N HAA HAA H 0 1 N N N 109.252 79.968 10.000 8.295 -0.259 1.075 HAA G2N 25 G2N HAAA HAAA H 0 0 N N N 109.505 81.635 10.621 8.354 -0.584 -0.675 HAAA G2N 26 G2N H3 H3 H 0 1 N N N 108.464 81.361 9.183 8.914 0.982 -0.041 H3 G2N 27 G2N HAB HAB H 0 1 N N N 117.886 84.677 5.485 -2.190 -3.284 -1.542 HAB G2N 28 G2N HABA HABA H 0 0 N N N 116.764 84.566 6.883 -3.358 -2.004 -1.947 HABA G2N 29 G2N HABB HABB H 0 0 N N N 116.967 83.162 5.781 -1.612 -1.666 -2.009 HABB G2N 30 G2N HNAC HNAC H 0 0 N N N 111.805 88.883 6.690 1.025 3.059 -0.566 HNAC G2N 31 G2N HNAA HNAA H 0 0 N N N 113.432 88.773 6.769 -0.614 2.723 -0.417 HNAA G2N 32 G2N HAE HAE H 0 1 N N N 118.906 90.264 4.207 -7.736 1.412 0.149 HAE G2N 33 G2N HAF HAF H 0 1 N N N 118.029 89.814 6.482 -7.265 -0.997 -0.001 HAF G2N 34 G2N HAG HAG H 0 1 N N N 118.267 88.869 2.283 -5.890 3.034 0.257 HAG G2N 35 G2N HAH HAH H 0 1 N N N 116.471 87.910 6.780 -4.941 -1.801 -0.040 HAH G2N 36 G2N HAI HAI H 0 1 N N N 116.675 86.981 2.590 -3.558 2.255 0.212 HAI G2N 37 G2N HAJ HAJ H 0 1 N N N 112.361 83.258 6.753 1.519 -2.555 0.582 HAJ G2N 38 G2N HAK HAK H 0 1 N N N 111.440 80.826 9.406 6.604 1.513 0.689 HAK G2N 39 G2N H16 H16 H 0 1 N N N 110.370 80.545 7.928 6.663 1.189 -1.060 H16 G2N 40 G2N HNAN HNAN H 0 0 N N N 109.581 85.286 7.749 3.802 -1.859 0.238 HNAN G2N 41 G2N H18 H18 H 0 1 N N N 114.904 83.601 6.284 -0.990 -2.849 1.163 H18 G2N 42 G2N H19 H19 H 0 1 N N N 115.986 84.527 3.916 -3.211 -2.325 0.507 H19 G2N 43 # 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 G2N NAC CAS SING N N 1 G2N CAE CAF SING Y N 2 G2N CAF CAH DOUB Y N 3 G2N CAG CAE DOUB Y N 4 G2N CAG CAI SING Y N 5 G2N CAI CAT DOUB Y N 6 G2N CAJ CAU SING Y N 7 G2N CAK CAA SING N N 8 G2N NAL CAW SING N N 9 G2N NAM CAU DOUB Y N 10 G2N NAN CAQ SING N N 11 G2N NAO CAV SING N N 12 G2N OAP CAK SING N N 13 G2N CAQ OAD DOUB N N 14 G2N CAQ OAP SING N N 15 G2N CAR NAL DOUB N N 16 G2N CAS NAM SING Y N 17 G2N CAT CAH SING Y N 18 G2N CAT CAR SING N N 19 G2N CAU NAN SING N N 20 G2N CAV CAJ DOUB Y N 21 G2N CAW CAS DOUB Y N 22 G2N CAW CAV SING Y N 23 G2N CAX CAB SING N N 24 G2N CAX NAO SING N N 25 G2N CAX CAR SING N N 26 G2N CAA HAA SING N N 27 G2N CAA HAAA SING N N 28 G2N CAA H3 SING N N 29 G2N CAB HAB SING N N 30 G2N CAB HABA SING N N 31 G2N CAB HABB SING N N 32 G2N NAC HNAC SING N N 33 G2N NAC HNAA SING N N 34 G2N CAE HAE SING N N 35 G2N CAF HAF SING N N 36 G2N CAG HAG SING N N 37 G2N CAH HAH SING N N 38 G2N CAI HAI SING N N 39 G2N CAJ HAJ SING N N 40 G2N CAK HAK SING N N 41 G2N CAK H16 SING N N 42 G2N NAN HNAN SING N N 43 G2N NAO H18 SING N N 44 G2N CAX H19 SING N N 45 # 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 G2N SMILES ACDLabs 12.01 "O=C(OCC)Nc2nc(c3N=C(c1ccccc1)C(Nc3c2)C)N" G2N SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)Nc1cc2N[C@H](C)C(=Nc2c(N)n1)c3ccccc3" G2N SMILES CACTVS 3.370 "CCOC(=O)Nc1cc2N[CH](C)C(=Nc2c(N)n1)c3ccccc3" G2N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)Nc1cc2c(c(n1)N)N=C([C@H](N2)C)c3ccccc3" G2N SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)Nc1cc2c(c(n1)N)N=C(C(N2)C)c3ccccc3" G2N InChI InChI 1.03 "InChI=1S/C17H19N5O2/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23)/t10-/m1/s1" G2N InChIKey InChI 1.03 XXBDOTXPQDVHIP-SNVBAGLBSA-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 G2N "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate" G2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "ethyl N-[(2R)-5-azanyl-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G2N "Create component" 2010-05-25 RCSB G2N "Modify aromatic_flag" 2011-06-04 RCSB G2N "Modify descriptor" 2011-06-04 RCSB #