data_1UG
# 
_chem_comp.id                                    1UG 
_chem_comp.name                                  "2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-07 
_chem_comp.pdbx_modified_date                    2014-08-01 
_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                        358.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1UG 
_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        4KYA 
_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 
1UG CAG CAG C 0 1 Y N N -2.870  -13.569 -54.145 -2.945 0.976  -2.022 CAG 1UG 1  
1UG CAE CAE C 0 1 Y N N -2.360  -14.840 -54.016 -4.321 0.814  -2.148 CAE 1UG 2  
1UG CAJ CAJ C 0 1 Y N N -3.153  -15.886 -53.578 -5.094 0.497  -1.073 CAJ 1UG 3  
1UG CAU CAU C 0 1 Y N N -4.481  -15.692 -53.285 -4.503 0.327  0.191  CAU 1UG 4  
1UG CAI CAI C 0 1 Y N N -5.198  -16.815 -52.860 -5.277 -0.001 1.318  CAI 1UG 5  
1UG CAC CAC C 0 1 Y N N -6.529  -16.679 -52.550 -4.672 -0.159 2.527  CAC 1UG 6  
1UG CAD CAD C 0 1 Y N N -7.071  -15.417 -52.685 -3.295 0.001  2.666  CAD 1UG 7  
1UG CAL CAL C 0 1 Y N N -6.364  -14.283 -53.107 -2.515 0.318  1.596  CAL 1UG 8  
1UG CAX CAX C 0 1 Y N N -5.020  -14.405 -53.422 -3.103 0.488  0.334  CAX 1UG 9  
1UG CAR CAR C 0 1 Y N N -4.206  -13.333 -53.868 -2.326 0.818  -0.798 CAR 1UG 10 
1UG SAP SAP S 0 1 N N N -4.696  -11.652 -54.086 -0.583 1.025  -0.650 SAP 1UG 11 
1UG CAS CAS C 0 1 Y N N -4.643  -11.343 -55.911 0.006  -0.632 -0.545 CAS 1UG 12 
1UG CAY CAY C 0 1 Y N N -5.734  -10.827 -56.526 1.359  -0.883 -0.290 CAY 1UG 13 
1UG CAZ CAZ C 0 1 Y N N -6.960  -10.459 -56.078 2.530  -0.022 -0.066 CAZ 1UG 14 
1UG CAT CAT C 0 1 N N N -7.555  -10.458 -54.863 2.730  1.372  -0.023 CAT 1UG 15 
1UG OAB OAB O 0 1 N N N -6.993  -10.846 -53.841 1.800  2.141  -0.196 OAB 1UG 16 
1UG NAN NAN N 0 1 N N N -8.869  -10.004 -54.718 3.977  1.835  0.215  NAN 1UG 17 
1UG CAQ CAQ C 0 1 N N N -9.555  -9.555  -55.835 5.005  0.961  0.406  CAQ 1UG 18 
1UG NAA NAA N 0 1 N N N -10.804 -9.132  -55.707 6.261  1.456  0.645  NAA 1UG 19 
1UG NAM NAM N 0 1 N N N -8.929  -9.572  -57.019 4.830  -0.341 0.368  NAM 1UG 20 
1UG CAW CAW C 0 1 Y N N -7.662  -10.015 -57.137 3.621  -0.874 0.137  CAW 1UG 21 
1UG NAO NAO N 0 1 Y N N -6.891  -10.106 -58.215 3.183  -2.169 0.050  NAO 1UG 22 
1UG CAV CAV C 0 1 Y N N -5.705  -10.599 -57.860 1.823  -2.204 -0.207 CAV 1UG 23 
1UG CAK CAK C 0 1 Y N N -4.619  -10.857 -58.615 0.927  -3.255 -0.380 CAK 1UG 24 
1UG CAF CAF C 0 1 Y N N -3.467  -11.375 -58.035 -0.405 -2.997 -0.630 CAF 1UG 25 
1UG CAH CAH C 0 1 Y N N -3.484  -11.616 -56.665 -0.869 -1.694 -0.707 CAH 1UG 26 
1UG H1  H1  H 0 1 N N N -2.231  -12.758 -54.461 -2.354 1.223  -2.891 H1  1UG 27 
1UG H2  H2  H 0 1 N N N -1.324  -15.024 -54.260 -4.783 0.943  -3.116 H2  1UG 28 
1UG H3  H3  H 0 1 N N N -2.721  -16.870 -53.465 -6.161 0.376  -1.191 H3  1UG 29 
1UG H4  H4  H 0 1 N N N -4.712  -17.776 -52.777 -6.345 -0.127 1.225  H4  1UG 30 
1UG H5  H5  H 0 1 N N N -7.122  -17.518 -52.217 -5.269 -0.410 3.391  H5  1UG 31 
1UG H6  H6  H 0 1 N N N -8.117  -15.294 -52.448 -2.840 -0.130 3.637  H6  1UG 32 
1UG H7  H7  H 0 1 N N N -6.860  -13.327 -53.186 -1.449 0.439  1.719  H7  1UG 33 
1UG H8  H8  H 0 1 N N N -9.308  -10.003 -53.820 4.141  2.790  0.249  H8  1UG 34 
1UG H9  H9  H 0 1 N N N -11.308 -8.812  -56.509 6.407  2.414  0.677  H9  1UG 35 
1UG H10 H10 H 0 1 N N N -11.242 -9.132  -54.808 7.004  0.847  0.783  H10 1UG 36 
1UG H11 H11 H 0 1 N N N -7.158  -9.846  -59.143 3.747  -2.952 0.153  H11 1UG 37 
1UG H12 H12 H 0 1 N N N -4.644  -10.660 -59.677 1.276  -4.275 -0.322 H12 1UG 38 
1UG H13 H13 H 0 1 N N N -2.589  -11.583 -58.628 -1.093 -3.819 -0.763 H13 1UG 39 
1UG H14 H14 H 0 1 N N N -2.606  -12.014 -56.178 -1.914 -1.505 -0.904 H14 1UG 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 
1UG CAK CAF DOUB Y N 1  
1UG CAK CAV SING Y N 2  
1UG NAO CAV SING Y N 3  
1UG NAO CAW SING Y N 4  
1UG CAF CAH SING Y N 5  
1UG CAV CAY DOUB Y N 6  
1UG CAW NAM SING N N 7  
1UG CAW CAZ DOUB Y N 8  
1UG NAM CAQ DOUB N N 9  
1UG CAH CAS DOUB Y N 10 
1UG CAY CAZ SING Y N 11 
1UG CAY CAS SING Y N 12 
1UG CAZ CAT SING N N 13 
1UG CAS SAP SING N N 14 
1UG CAQ NAA SING N N 15 
1UG CAQ NAN SING N N 16 
1UG CAT NAN SING N N 17 
1UG CAT OAB DOUB N N 18 
1UG CAG CAE DOUB Y N 19 
1UG CAG CAR SING Y N 20 
1UG SAP CAR SING N N 21 
1UG CAE CAJ SING Y N 22 
1UG CAR CAX DOUB Y N 23 
1UG CAJ CAU DOUB Y N 24 
1UG CAX CAU SING Y N 25 
1UG CAX CAL SING Y N 26 
1UG CAU CAI SING Y N 27 
1UG CAL CAD DOUB Y N 28 
1UG CAI CAC DOUB Y N 29 
1UG CAD CAC SING Y N 30 
1UG CAG H1  SING N N 31 
1UG CAE H2  SING N N 32 
1UG CAJ H3  SING N N 33 
1UG CAI H4  SING N N 34 
1UG CAC H5  SING N N 35 
1UG CAD H6  SING N N 36 
1UG CAL H7  SING N N 37 
1UG NAN H8  SING N N 38 
1UG NAA H9  SING N N 39 
1UG NAA H10 SING N N 40 
1UG NAO H11 SING N N 41 
1UG CAK H12 SING N N 42 
1UG CAF H13 SING N N 43 
1UG CAH H14 SING N N 44 
# 
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 
1UG SMILES           ACDLabs              12.01 "O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4"                                                                                          
1UG InChI            InChI                1.03  "InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)" 
1UG InChIKey         InChI                1.03  NSASWBYEPOLHJW-UHFFFAOYSA-N                                                                                                           
1UG SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1"                                                                                       
1UG SMILES           CACTVS               3.385 "NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1"                                                                                       
1UG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N"                                                                                     
1UG SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)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 
1UG "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-5-(naphthalen-1-ylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one" 
1UG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-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 
1UG "Create component" 2013-06-07 RCSB 
1UG "Modify name"      2014-07-30 RCSB 
1UG "Initial release"  2014-08-06 RCSB 
# 
