data_44V # _chem_comp.id 44V _chem_comp.name "(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-05 _chem_comp.pdbx_modified_date 2016-02-19 _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 181.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 44V _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 4XT6 _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 44V C13 C1 C 0 1 N N N 20.236 23.345 20.714 -2.861 0.069 -1.407 C13 44V 1 44V C01 C2 C 0 1 N N N 21.048 24.844 19.224 -2.421 -1.110 0.762 C01 44V 2 44V C02 C3 C 0 1 N N S 21.165 24.556 20.400 -2.668 0.254 0.100 C02 44V 3 44V N03 N1 N 0 1 N N N 20.844 25.700 21.349 -1.491 1.102 0.350 N03 44V 4 44V C04 C4 C 0 1 N N N 21.369 26.964 21.101 -0.207 0.536 0.190 C04 44V 5 44V C05 C5 C 0 1 N N N 21.825 27.226 19.656 -0.056 -0.843 0.133 C05 44V 6 44V N06 N2 N 0 1 N N N 21.653 26.170 18.754 -1.169 -1.664 0.228 N06 44V 7 44V N07 N3 N 0 1 N N N 22.372 28.500 19.312 1.165 -1.369 -0.015 N07 44V 8 44V C08 C6 C 0 1 N N N 22.511 29.545 20.337 2.228 -0.598 -0.110 C08 44V 9 44V N09 N4 N 0 1 N N N 22.074 29.281 21.738 2.132 0.759 -0.061 N09 44V 10 44V C10 C7 C 0 1 N N N 21.514 28.015 22.108 0.926 1.349 0.089 C10 44V 11 44V O11 O1 O 0 1 N N N 21.163 27.834 23.262 0.828 2.566 0.134 O11 44V 12 44V N12 N5 N 0 1 N N N 23.063 30.807 20.012 3.463 -1.177 -0.261 N12 44V 13 44V H1 H1 H 0 1 N N N 20.332 23.074 21.776 -3.718 -0.580 -1.586 H1 44V 14 44V H2 H2 H 0 1 N N N 19.192 23.618 20.499 -3.036 1.039 -1.872 H2 44V 15 44V H3 H3 H 0 1 N N N 20.527 22.488 20.089 -1.967 -0.384 -1.835 H3 44V 16 44V H4 H4 H 0 1 N N N 19.972 24.875 18.999 -2.336 -0.984 1.842 H4 44V 17 44V H5 H5 H 0 1 N N N 21.522 24.041 18.640 -3.248 -1.783 0.535 H5 44V 18 44V H6 H6 H 0 1 N N N 22.190 24.229 20.630 -3.555 0.717 0.531 H6 44V 19 44V H7 H7 H 0 1 N N N 19.849 25.796 21.362 -1.595 2.028 0.618 H7 44V 20 44V H8 H8 H 0 1 N N N 22.557 25.958 18.384 -1.122 -2.591 -0.054 H8 44V 21 44V H9 H9 H 0 1 N N N 22.173 29.997 22.429 2.932 1.303 -0.134 H9 44V 22 44V H10 H10 H 0 1 N N N 23.363 30.996 19.077 3.545 -2.143 -0.296 H10 44V 23 44V H11 H11 H 0 1 N N N 23.153 31.510 20.717 4.254 -0.620 -0.331 H11 44V 24 # 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 44V N06 C01 SING N N 1 44V N06 C05 SING N N 2 44V C01 C02 SING N N 3 44V N07 C05 SING N N 4 44V N07 C08 DOUB N N 5 44V C05 C04 DOUB N N 6 44V N12 C08 SING N N 7 44V C08 N09 SING N N 8 44V C02 C13 SING N N 9 44V C02 N03 SING N N 10 44V C04 N03 SING N N 11 44V C04 C10 SING N N 12 44V N09 C10 SING N N 13 44V C10 O11 DOUB N N 14 44V C13 H1 SING N N 15 44V C13 H2 SING N N 16 44V C13 H3 SING N N 17 44V C01 H4 SING N N 18 44V C01 H5 SING N N 19 44V C02 H6 SING N N 20 44V N03 H7 SING N N 21 44V N06 H8 SING N N 22 44V N09 H9 SING N N 23 44V N12 H10 SING N N 24 44V N12 H11 SING N N 25 # 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 44V SMILES ACDLabs 12.01 "O=C1C2=C(N=C(N)N1)NCC(N2)C" 44V InChI InChI 1.03 "InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1" 44V InChIKey InChI 1.03 HWOZEJJVUCALGB-VKHMYHEASA-N 44V SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CNC2=C(N1)C(=O)NC(=N2)N" 44V SMILES CACTVS 3.385 "C[CH]1CNC2=C(N1)C(=O)NC(=N2)N" 44V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1CNC2=C(N1)C(=O)NC(=N2)N" 44V SMILES "OpenEye OEToolkits" 1.9.2 "CC1CNC2=C(N1)C(=O)NC(=N2)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 44V "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one" 44V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(6S)-2-azanyl-6-methyl-5,6,7,8-tetrahydro-3H-pteridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 44V "Create component" 2015-02-05 RCSB 44V "Initial release" 2016-02-24 RCSB #