data_6UP
# 
_chem_comp.id                                    6UP 
_chem_comp.name                                  8-aminonaphthalene-2-carboximidamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-01 
_chem_comp.pdbx_modified_date                    2012-08-17 
_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                        185.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6UP 
_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        4FUD 
_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 
6UP CAI CAI C 0 1 Y N N -20.371 -18.789 -6.713 -0.497 -0.732 0.003  CAI 6UP 1  
6UP CAN CAN C 0 1 Y N N -21.263 -17.735 -6.963 0.820  -0.254 0.001  CAN 6UP 2  
6UP CAL CAL C 0 1 Y N N -22.569 -17.720 -6.428 1.918  -1.142 0.001  CAL 6UP 3  
6UP N1  N1  N 0 1 N N N -22.964 -18.749 -5.672 1.709  -2.518 0.001  N1  6UP 4  
6UP CAE CAE C 0 1 Y N N -23.446 -16.666 -6.705 3.200  -0.633 -0.001 CAE 6UP 5  
6UP CAD CAD C 0 1 Y N N -23.008 -15.615 -7.519 3.419  0.740  -0.001 CAD 6UP 6  
6UP CAG CAG C 0 1 Y N N -21.725 -15.623 -8.073 2.378  1.619  -0.001 CAG 6UP 7  
6UP CAM CAM C 0 1 Y N N -20.843 -16.672 -7.795 1.057  1.144  0.000  CAM 6UP 8  
6UP CAH CAH C 0 1 Y N N -19.551 -16.654 -8.336 -0.033 2.034  0.000  CAH 6UP 9  
6UP CAF CAF C 0 1 Y N N -18.678 -17.717 -8.070 -1.303 1.553  0.001  CAF 6UP 10 
6UP CAK CAK C 0 1 Y N N -19.085 -18.797 -7.263 -1.549 0.169  -0.002 CAK 6UP 11 
6UP CAJ CAJ C 0 1 N N N -18.193 -19.832 -6.926 -2.942 -0.329 -0.001 CAJ 6UP 12 
6UP N2  N2  N 0 1 N N N -18.671 -20.967 -6.400 -3.993 0.563  0.002  N2  6UP 13 
6UP N3  N3  N 0 1 N N N -16.887 -19.586 -6.978 -3.176 -1.611 -0.004 N3  6UP 14 
6UP H1  H1  H 0 1 N N N -20.683 -19.610 -6.084 -0.691 -1.794 0.004  H1  6UP 15 
6UP H2  H2  H 0 1 N N N -23.904 -18.598 -5.367 0.805  -2.871 0.002  H2  6UP 16 
6UP H3  H3  H 0 1 N N N -22.919 -19.592 -6.207 2.466  -3.124 0.001  H3  6UP 17 
6UP H4  H4  H 0 1 N N N -24.446 -16.663 -6.297 4.043  -1.308 -0.001 H4  6UP 18 
6UP H5  H5  H 0 1 N N N -23.671 -14.787 -7.722 4.431  1.117  -0.002 H5  6UP 19 
6UP H6  H6  H 0 1 N N N -21.413 -14.815 -8.719 2.569  2.682  -0.002 H6  6UP 20 
6UP H7  H7  H 0 1 N N N -19.231 -15.828 -8.953 0.140  3.100  0.002  H7  6UP 21 
6UP H8  H8  H 0 1 N N N -17.682 -17.708 -8.488 -2.134 2.242  0.001  H8  6UP 22 
6UP H9  H9  H 0 1 N N N -18.041 -21.653 -6.035 -3.819 1.517  0.004  H9  6UP 23 
6UP H10 H10 H 0 1 N N N -19.657 -21.129 -6.372 -4.906 0.236  0.002  H10 6UP 24 
6UP H11 H11 H 0 1 N N N -16.349 -20.333 -6.588 -4.089 -1.937 -0.003 H11 6UP 25 
# 
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 
6UP CAH CAF DOUB Y N 1  
6UP CAH CAM SING Y N 2  
6UP CAG CAM DOUB Y N 3  
6UP CAG CAD SING Y N 4  
6UP CAF CAK SING Y N 5  
6UP CAM CAN SING Y N 6  
6UP CAD CAE DOUB Y N 7  
6UP CAK CAJ SING N N 8  
6UP CAK CAI DOUB Y N 9  
6UP N3  CAJ DOUB N N 10 
6UP CAN CAI SING Y N 11 
6UP CAN CAL DOUB Y N 12 
6UP CAJ N2  SING N N 13 
6UP CAE CAL SING Y N 14 
6UP CAL N1  SING N N 15 
6UP CAI H1  SING N N 16 
6UP N1  H2  SING N N 17 
6UP N1  H3  SING N N 18 
6UP CAE H4  SING N N 19 
6UP CAD H5  SING N N 20 
6UP CAG H6  SING N N 21 
6UP CAH H7  SING N N 22 
6UP CAF H8  SING N N 23 
6UP N2  H9  SING N N 24 
6UP N2  H10 SING N N 25 
6UP N3  H11 SING N N 26 
# 
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 
6UP SMILES           ACDLabs              12.01 "[N@H]=C(c1cc2c(cc1)cccc2N)N"                                                    
6UP InChI            InChI                1.03  "InChI=1S/C11H11N3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h1-6H,12H2,(H3,13,14)" 
6UP InChIKey         InChI                1.03  JXOUQPJAWDJHOP-UHFFFAOYSA-N                                                      
6UP SMILES_CANONICAL CACTVS               3.370 "NC(=N)c1ccc2cccc(N)c2c1"                                                        
6UP SMILES           CACTVS               3.370 "NC(=N)c1ccc2cccc(N)c2c1"                                                        
6UP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1ccc2cccc(c2c1)N)/N"                                                  
6UP SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2ccc(cc2c(c1)N)C(=N)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 
6UP "SYSTEMATIC NAME" ACDLabs              12.01 8-aminonaphthalene-2-carboximidamide  
6UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 8-azanylnaphthalene-2-carboximidamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6UP "Create component" 2012-07-01 RCSB 
# 
