data_B63 # _chem_comp.id B63 _chem_comp.name "4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-24 _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 328.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B63 _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 3H2O _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 B63 O3 O3 O 0 1 N N N -82.976 95.426 94.341 -6.375 -2.500 0.166 O3 B63 1 B63 C15 C15 C 0 1 N N N -82.706 94.808 95.413 -6.477 -1.291 0.112 C15 B63 2 B63 O2 O2 O 0 1 N N N -83.411 94.874 96.443 -7.695 -0.716 0.109 O2 B63 3 B63 C12 C12 C 0 1 Y N N -81.512 93.907 95.464 -5.266 -0.452 0.055 C12 B63 4 B63 C11 C11 C 0 1 Y N N -81.190 93.208 96.626 -4.000 -1.046 0.064 C11 B63 5 B63 C10 C10 C 0 1 Y N N -80.086 92.364 96.617 -2.876 -0.263 0.010 C10 B63 6 B63 C13 C13 C 0 1 Y N N -80.720 93.775 94.331 -5.381 0.940 -0.013 C13 B63 7 B63 C14 C14 C 0 1 Y N N -79.619 92.941 94.318 -4.253 1.718 -0.066 C14 B63 8 B63 C9 C9 C 0 1 Y N N -79.311 92.239 95.458 -2.994 1.123 -0.052 C9 B63 9 B63 N6 N6 N 0 1 N N N -78.225 91.452 95.411 -1.852 1.914 -0.105 N6 B63 10 B63 C2 C2 C 0 1 N N N -78.200 90.192 96.136 -0.527 1.290 -0.091 C2 B63 11 B63 C1 C1 C 0 1 N N N -79.419 89.332 95.893 0.549 2.376 -0.158 C1 B63 12 B63 C3 C3 C 0 1 N N N -79.002 88.222 95.007 1.912 1.734 -0.143 C3 B63 13 B63 C4 C4 C 0 1 N N N -77.764 87.429 95.328 3.139 2.607 -0.202 C4 B63 14 B63 N2 N2 N 0 1 N N N -77.500 86.365 94.342 4.255 1.912 0.460 N2 B63 15 B63 C5 C5 C 0 1 N N N -78.295 86.133 93.283 4.373 0.552 0.246 C5 B63 16 B63 N5 N5 N 0 1 N N N -78.018 85.160 92.379 5.552 -0.064 0.297 N5 B63 17 B63 C8 C8 C 0 1 N N N -78.870 84.968 91.311 5.645 -1.365 0.102 C8 B63 18 B63 N4 N4 N 0 1 N N N -78.592 83.984 90.428 6.876 -1.961 0.164 N4 B63 19 B63 N3 N3 N 0 1 N N N -79.997 85.706 91.070 4.551 -2.131 -0.158 N3 B63 20 B63 C7 C7 C 0 1 N N N -80.368 86.718 91.865 3.324 -1.571 -0.231 C7 B63 21 B63 O1 O1 O 0 1 N N N -81.401 87.369 91.612 2.339 -2.251 -0.465 O1 B63 22 B63 C6 C6 C 0 1 N N N -79.511 86.997 93.055 3.210 -0.181 -0.030 C6 B63 23 B63 N1 N1 N 0 1 N N N -79.792 87.991 93.932 2.003 0.451 -0.075 N1 B63 24 B63 HO2 HO2 H 0 1 N N N -84.153 95.446 96.284 -8.460 -1.307 0.152 HO2 B63 25 B63 H11 H11 H 0 1 N N N -81.788 93.320 97.518 -3.908 -2.121 0.112 H11 B63 26 B63 H10 H10 H 0 1 N N N -79.826 91.805 97.504 -1.898 -0.721 0.017 H10 B63 27 B63 H13 H13 H 0 1 N N N -80.970 94.336 93.442 -6.357 1.403 -0.024 H13 B63 28 B63 H14 H14 H 0 1 N N N -79.013 92.843 93.430 -4.341 2.793 -0.119 H14 B63 29 B63 HN6 HN6 H 0 1 N N N -78.095 91.218 94.447 -1.933 2.880 -0.152 HN6 B63 30 B63 H2 H2 H 0 1 N N N -77.313 89.628 95.812 -0.406 0.715 0.827 H2 B63 31 B63 H2A H2A H 0 1 N N N -78.181 90.434 97.209 -0.428 0.627 -0.951 H2A B63 32 B63 H1 H1 H 0 1 N N N -79.801 88.936 96.845 0.428 2.951 -1.076 H1 B63 33 B63 H1A H1A H 0 1 N N N -80.224 89.920 95.428 0.450 3.039 0.701 H1A B63 34 B63 HN4 HN4 H 0 1 N N N -79.294 83.968 89.716 7.665 -1.427 0.349 HN4 B63 35 B63 HN4A HN4A H 0 0 N N N -77.806 83.367 90.479 6.960 -2.917 0.022 HN4A B63 36 B63 H4 H4 H 0 1 N N N -76.904 88.115 95.338 3.397 2.803 -1.242 H4 B63 37 B63 H141 H141 H 0 0 N N N -76.605 86.584 93.954 4.883 2.391 1.024 H141 B63 38 B63 H15 H15 H 0 1 N N N -80.561 85.483 90.275 4.653 -3.087 -0.293 H15 B63 39 B63 H16 H16 H 0 1 N N N -77.918 86.949 96.305 2.941 3.549 0.309 H16 B63 40 # 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 B63 O3 C15 DOUB N N 1 B63 C15 C12 SING N N 2 B63 C15 O2 SING N N 3 B63 O2 HO2 SING N N 4 B63 C12 C11 SING Y N 5 B63 C11 H11 SING N N 6 B63 C10 C11 DOUB Y N 7 B63 C10 H10 SING N N 8 B63 C13 C12 DOUB Y N 9 B63 C13 H13 SING N N 10 B63 C14 C13 SING Y N 11 B63 C14 C9 DOUB Y N 12 B63 C14 H14 SING N N 13 B63 C9 C10 SING Y N 14 B63 N6 C9 SING N N 15 B63 N6 C2 SING N N 16 B63 N6 HN6 SING N N 17 B63 C2 H2 SING N N 18 B63 C2 H2A SING N N 19 B63 C1 C2 SING N N 20 B63 C1 H1 SING N N 21 B63 C1 H1A SING N N 22 B63 C3 C1 SING N N 23 B63 C3 C4 SING N N 24 B63 N2 C4 SING N N 25 B63 C5 N2 SING N N 26 B63 N5 C5 SING N N 27 B63 C8 N5 DOUB N N 28 B63 N4 C8 SING N N 29 B63 N4 HN4 SING N N 30 B63 N4 HN4A SING N N 31 B63 N3 C8 SING N N 32 B63 N3 C7 SING N N 33 B63 C7 C6 SING N N 34 B63 O1 C7 DOUB N N 35 B63 C6 C5 DOUB N N 36 B63 C6 N1 SING N N 37 B63 N1 C3 DOUB N N 38 B63 C4 H4 SING N N 39 B63 N2 H141 SING N N 40 B63 N3 H15 SING N N 41 B63 C4 H16 SING N N 42 # 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 B63 SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1)NCCC2=NC=3C(=O)NC(=NC=3NC2)N" B63 SMILES_CANONICAL CACTVS 3.341 "NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(=O)N1" B63 SMILES CACTVS 3.341 "NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(=O)N1" B63 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)NCCC2=NC3=C(NC2)N=C(NC3=O)N" B63 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)NCCC2=NC3=C(NC2)N=C(NC3=O)N" B63 InChI InChI 1.03 "InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)" B63 InChIKey InChI 1.03 KCMJLKPNBXLNNJ-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 B63 "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid" B63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)ethylamino]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B63 "Create component" 2009-04-24 RCSB B63 "Modify descriptor" 2011-06-04 RCSB #