data_680
# 
_chem_comp.id                                    680 
_chem_comp.name                                  6-METHYLAMINO-5-NITROISOCYTOSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        185.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     680 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1TX2 
_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 
680 O3   O3   O -1 1 N N N -78.468 87.164 94.649 2.594  0.903  0.115  O3   680 1  
680 N3   N3   N 1  1 N N N -79.147 86.951 93.642 2.046  -0.179 0.006  N3   680 2  
680 O2   O2   O 0  1 N N N -80.024 87.739 93.519 2.714  -1.192 -0.104 O2   680 3  
680 C2   C2   C 0  1 N N N -78.918 85.947 92.714 0.568  -0.265 0.008  C2   680 4  
680 C1   C1   C 0  1 N N N -77.891 84.992 92.939 -0.207 0.887  0.015  C1   680 5  
680 N2   N2   N 0  1 N N N -77.086 85.037 93.997 0.397  2.128  0.021  N2   680 6  
680 C5   C5   C 0  1 N N N -76.075 83.999 94.215 -0.419 3.340  -0.091 C5   680 7  
680 N1   N1   N 0  1 N N N -77.678 83.998 92.034 -1.541 0.788  0.021  N1   680 8  
680 C4   C4   C 0  1 N N N -78.428 83.902 90.933 -2.138 -0.385 0.009  C4   680 9  
680 N5   N5   N 0  1 N N N -78.160 82.909 90.084 -3.506 -0.441 0.010  N5   680 10 
680 N4   N4   N 0  1 N N N -79.455 84.803 90.666 -1.423 -1.543 0.002  N4   680 11 
680 C3   C3   C 0  1 N N N -79.701 85.796 91.561 -0.074 -1.507 0.001  C3   680 12 
680 O1   O1   O 0  1 N N N -80.709 86.620 91.251 0.575  -2.541 -0.005 O1   680 13 
680 HN2  HN2  H 0  1 N N N -77.664 85.097 94.834 1.361  2.198  0.099  HN2  680 14 
680 H51  1H5  H 0  1 N N N -75.400 84.036 95.101 -0.971 3.320  -1.031 H51  680 15 
680 H52  2H5  H 0  1 N N N -76.587 83.008 94.209 -1.120 3.384  0.742  H52  680 16 
680 H53  3H5  H 0  1 N N N -75.442 83.932 93.299 0.228  4.217  -0.068 H53  680 17 
680 HN51 1HN5 H 0  0 N N N -78.732 82.835 89.243 -3.956 -1.301 0.006  HN51 680 18 
680 HN52 2HN5 H 0  0 N N N -78.185 82.021 90.586 -4.025 0.378  0.015  HN52 680 19 
680 HN4  HN4  H 0  1 N N N -80.022 84.736 89.821 -1.884 -2.396 -0.003 HN4  680 20 
# 
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 
680 O3 N3   SING N N 1  
680 N3 O2   DOUB N N 2  
680 N3 C2   SING N N 3  
680 C2 C1   DOUB N N 4  
680 C2 C3   SING N N 5  
680 C1 N2   SING N N 6  
680 C1 N1   SING N N 7  
680 N2 C5   SING N N 8  
680 N2 HN2  SING N N 9  
680 C5 H51  SING N N 10 
680 C5 H52  SING N N 11 
680 C5 H53  SING N N 12 
680 N1 C4   DOUB N N 13 
680 C4 N5   SING N N 14 
680 C4 N4   SING N N 15 
680 N5 HN51 SING N N 16 
680 N5 HN52 SING N N 17 
680 N4 C3   SING N N 18 
680 N4 HN4  SING N N 19 
680 C3 O1   DOUB N N 20 
# 
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 
680 SMILES           ACDLabs              10.04 O=C1C([N+]([O-])=O)=C(N=C(N)N1)NC                                                  
680 InChI            InChI                1.02b InChI=1/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)/f/h7,9H,6H2 
680 InChIKey         InChI                1.02b NMCMUSAXKISTKW-FFXWLPKNCU                                                          
680 SMILES_CANONICAL CACTVS               3.341 CNC1=C(C(=O)NC(=N1)N)[N+]([O-])=O                                                  
680 SMILES           CACTVS               3.341 CNC1=C(C(=O)NC(=N1)N)[N+]([O-])=O                                                  
680 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]                                                  
680 SMILES           "OpenEye OEToolkits" 1.5.0 CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]                                                  
# 
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 
680 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-(methylamino)-5-nitropyrimidin-4(3H)-one 
680 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-methylamino-5-nitro-3H-pyrimidin-4-one   
# 
