data_ALIS7
# 
_chem_comp.id                                    ALIS7 
_chem_comp.name                                  "(MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 Mo N5 O8 P S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-04 
_chem_comp.pdbx_modified_date                    2026-05-11 
_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                        522.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BLF 
_chem_comp.pdbx_subcomponent_list                "MSS HOH" 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ALIS7 N1     N1     N  0 1 N N N N N N 69.624 13.175 21.096 -4.642 1.890  -1.015 N1     ALIS7 1  
ALIS7 C2     C2     C  0 1 N N N N N N 70.357 14.300 20.963 -5.339 2.433  -0.039 C2     ALIS7 2  
ALIS7 N2     N2     N  0 1 N N N N N N 70.083 15.150 19.959 -6.695 2.579  -0.186 N2     ALIS7 3  
ALIS7 N3     N3     N  0 1 N N N N N N 71.391 14.608 21.787 -4.746 2.852  1.112  N3     ALIS7 4  
ALIS7 C4     C4     C  0 1 N N N N N N 71.740 13.808 22.830 -3.414 2.710  1.282  C4     ALIS7 5  
ALIS7 O4     O4     O  0 1 N N N N N N 72.694 14.108 23.580 -2.872 3.077  2.313  O4     ALIS7 6  
ALIS7 N5     N5     N  0 1 N N N N N N 71.273 11.668 24.020 -1.273 1.953  0.377  N5     ALIS7 7  
ALIS7 C6     C6     C  0 1 N N R N N N 70.797 10.302 23.869 -0.481 1.678  -0.833 C6     ALIS7 8  
ALIS7 C7     C7     C  0 1 N N R N N N 69.394 10.238 23.264 -1.235 0.674  -1.694 C7     ALIS7 9  
ALIS7 N8     N8     N  0 1 N N N N N N 69.167 11.212 22.234 -2.592 1.170  -1.949 N8     ALIS7 10 
ALIS7 C9     C9     C  0 1 N N N N N N 70.973 12.581 23.061 -2.668 2.132  0.249  C9     ALIS7 11 
ALIS7 C10    C10    C  0 1 N N N N N N 69.885 12.318 22.112 -3.318 1.729  -0.909 C10    ALIS7 12 
ALIS7 "C1'"  "C1'"  C  0 1 N N N N N N 70.914 9.401  25.071 0.867  1.086  -0.354 "C1'"  ALIS7 13 
ALIS7 "S1'"  "S1'"  S  0 1 N N N N N N 72.483 8.892  25.511 2.026  2.387  0.178  "S1'"  ALIS7 14 
ALIS7 "C2'"  "C2'"  C  0 1 N N N N N N 69.805 8.934  25.676 1.063  -0.225 -0.364 "C2'"  ALIS7 15 
ALIS7 "S2'"  "S2'"  S  0 1 N N N N N N 69.922 7.752  26.900 2.551  -1.136 0.161  "S2'"  ALIS7 16 
ALIS7 "C3'"  "C3'"  C  0 1 N N R N N N 68.421 9.394  25.253 -0.043 -1.178 -0.874 "C3'"  ALIS7 17 
ALIS7 "O3'"  "O3'"  O  0 1 N N N N N N 68.410 10.439 24.259 -1.304 -0.542 -0.940 "O3'"  ALIS7 18 
ALIS7 "C4'"  "C4'"  C  0 1 N N N N N N 67.621 9.892  26.435 -0.140 -2.377 0.072  "C4'"  ALIS7 19 
ALIS7 "O4'"  "O4'"  O  0 1 N N N N N N 66.338 10.349 25.969 -1.077 -3.322 -0.451 "O4'"  ALIS7 20 
ALIS7 P      P      P  0 1 N N N N N N 65.442 11.276 26.940 -1.429 -4.708 0.287  P      ALIS7 21 
ALIS7 O1P    O1P    O  0 1 N N N N N N 66.326 12.426 27.334 -2.151 -4.399 1.693  O1P    ALIS7 22 
ALIS7 O2P    O2P    O  0 1 N N N N N N 65.104 10.322 28.096 -2.416 -5.576 -0.643 O2P    ALIS7 23 
ALIS7 O3P    O3P    O  0 1 N N N N N N 64.205 11.587 26.179 -0.183 -5.469 0.529  O3P    ALIS7 24 
ALIS7 MOM1   MOM1   MO 0 0 N N N N N N 72.282 7.090  27.084 3.945  0.873  0.116  MOM1   ALIS7 25 
ALIS7 OM1    OM1    O  0 1 N N N N N N 72.591 5.619  26.201 4.954  1.016  1.530  OM1    ALIS7 26 
ALIS7 H2N1   H2N1   H  0 0 N N N N N N 69.342 14.946 19.319 -7.129 2.284  -1.002 H2N1   ALIS7 27 
ALIS7 H2N2   H2N2   H  0 0 N N N N N N 70.620 15.987 19.851 -7.220 2.978  0.526  H2N2   ALIS7 28 
ALIS7 H3     H3     H  0 1 N N N N N N 71.911 15.446 21.622 -5.283 3.254  1.814  H3     ALIS7 29 
ALIS7 H5     H5     H  0 1 N N N N N N 70.900 12.014 24.881 -0.845 2.011  1.245  H5     ALIS7 30 
ALIS7 H6     H6     H  0 1 N N N N N N 71.449 9.847  23.109 -0.318 2.600  -1.391 H6     ALIS7 31 
ALIS7 H7     H7     H  0 1 N N N N N N 69.266 9.234  22.833 -0.709 0.517  -2.636 H7     ALIS7 32 
ALIS7 H8     H8     H  0 1 N N N N N N 69.266 10.723 21.367 -2.977 1.108  -2.837 H8     ALIS7 33 
ALIS7 "H3'"  "H3'"  H  0 1 N N N N N N 67.895 8.520  24.842 0.226  -1.534 -1.868 "H3'"  ALIS7 34 
ALIS7 "H4'1" "H4'1" H  0 0 N N N N N N 67.482 9.075  27.158 0.838  -2.849 0.162  "H4'1" ALIS7 35 
ALIS7 "H4'2" "H4'2" H  0 0 N N N N N N 68.155 10.723 26.919 -0.474 -2.040 1.053  "H4'2" ALIS7 36 
ALIS7 HP1    HP1    H  0 1 N N N N N N 65.946 13.239 27.022 -2.976 -3.902 1.611  HP1    ALIS7 37 
ALIS7 HP2    HP2    H  0 1 N N N N N N 64.174 10.128 28.085 -2.671 -6.426 -0.260 HP2    ALIS7 38 
ALIS7 O1     O1     O  0 1 N Y N N N N ?      ?      ?      4.995  1.038  -1.579 O      HOH   39 
ALIS7 H1     H1     H  0 1 N Y N N N N ?      ?      ?      5.760  0.448  -1.626 H1     HOH   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 
ALIS7 N1    C2     DOUB N N 1  
ALIS7 N1    C10    SING N N 2  
ALIS7 C2    N2     SING N N 3  
ALIS7 C2    N3     SING N N 4  
ALIS7 N2    H2N1   SING N N 5  
ALIS7 N2    H2N2   SING N N 6  
ALIS7 N3    C4     SING N N 7  
ALIS7 N3    H3     SING N N 8  
ALIS7 C4    O4     DOUB N N 9  
ALIS7 C4    C9     SING N N 10 
ALIS7 N5    C6     SING N N 11 
ALIS7 N5    C9     SING N N 12 
ALIS7 N5    H5     SING N N 13 
ALIS7 C6    C7     SING N N 14 
ALIS7 C6    "C1'"  SING N N 15 
ALIS7 C6    H6     SING N N 16 
ALIS7 C7    N8     SING N N 17 
ALIS7 C7    "O3'"  SING N N 18 
ALIS7 C7    H7     SING N N 19 
ALIS7 N8    C10    SING N N 20 
ALIS7 N8    H8     SING N N 21 
ALIS7 C9    C10    DOUB N N 22 
ALIS7 "C1'" "S1'"  SING N N 23 
ALIS7 "C1'" "C2'"  DOUB N N 24 
ALIS7 "S1'" MOM1   SING N N 25 
ALIS7 "C2'" "S2'"  SING N N 26 
ALIS7 "C2'" "C3'"  SING N N 27 
ALIS7 "S2'" MOM1   SING N N 28 
ALIS7 "C3'" "O3'"  SING N N 29 
ALIS7 "C3'" "C4'"  SING N N 30 
ALIS7 "C3'" "H3'"  SING N N 31 
ALIS7 "C4'" "O4'"  SING N N 32 
ALIS7 "C4'" "H4'1" SING N N 33 
ALIS7 "C4'" "H4'2" SING N N 34 
ALIS7 "O4'" P      SING N N 35 
ALIS7 P     O1P    SING N N 36 
ALIS7 P     O2P    SING N N 37 
ALIS7 P     O3P    DOUB N N 38 
ALIS7 O1P   HP1    SING N N 39 
ALIS7 O2P   HP2    SING N N 40 
ALIS7 MOM1  OM1    DOUB N N 41 
ALIS7 MOM1  O1     SING N N 42 
ALIS7 O1    H1     SING N N 43 
# 
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 
ALIS7 SMILES           ACDLabs              14.52   "O=P(O)(O)OCC1OC2NC=3N=C(N)NC(=O)C=3NC2C=2S[Mo](O)(=O)SC=21"                                                                                                                                             
ALIS7 InChI            InChI                1.06    "InChI=1S/C10H14N5O6PS2.Mo.H2O.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;/q;+3;;/p-3/t2-,3+,9-;;;/m1.../s1" 
ALIS7 InChIKey         InChI                1.06    IVGLLNHMAKMFMU-JSUDGWJLSA-K                                                                                                                                                                              
ALIS7 SMILES_CANONICAL CACTVS               3.385   "NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](O)(=O)S4)C(=O)N1"                                                                                                                            
ALIS7 SMILES           CACTVS               3.385   "NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](O)(=O)S4)C(=O)N1"                                                                                                                                
ALIS7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(S2)O)OP(=O)(O)O"                                                                                                                         
ALIS7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(S2)O)OP(=O)(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 
ALIS7 "SYSTEMATIC NAME" ACDLabs              14.52   "[(5aR,8R,9aR)-2-amino-4-oxo-8-[(phosphonooxy)methyl]-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridine-6,7-bis(thiolato)-kappa~2~S~6~,S~7~]hydroxido(oxido)molybdenum"                                                     
ALIS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},10~{R},16~{R})-5-azanyl-13-oxidanyl-7,13-bis(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{5}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ALIS7 "Create component"   2005-03-04 EBI  
ALIS7 "Modify descriptor"  2011-06-04 RCSB 
ALIS7 "Other modification" 2026-05-11 RCSB 
# 
