data_HO1
#

_chem_comp.id                                   HO1
_chem_comp.name                                 "3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H9 N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-16
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       299.242
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HO1
_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       6E3P
_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
HO1  OAA  O1   O  0  1  N  N  N  -18.174  16.508  138.766  -5.642   0.484  -0.016  OAA  HO1   1  
HO1  CAO  C1   C  0  1  N  N  N  -18.428  16.573  137.550  -4.422   1.058  -0.010  CAO  HO1   2  
HO1  OAC  O2   O  0  1  N  N  N  -17.815  15.796  136.788  -4.320   2.269  -0.009  OAC  HO1   3  
HO1  CAU  C2   C  0  1  N  N  N  -19.446  17.416  137.079  -3.212   0.217  -0.004  CAU  HO1   4  
HO1  NAN  N1   N  0  1  N  N  N  -20.149  18.152  138.028  -1.973   0.807   0.003  NAN  HO1   5  
HO1  CAS  C3   C  0  1  N  N  N  -19.808  17.561  135.717  -3.332  -1.145   0.002  CAS  HO1   6  
HO1  OAD  O3   O  0  1  N  N  N  -19.178  16.918  134.689  -4.555  -1.730   0.000  OAD  HO1   7  
HO1  CAV  C4   C  0  1  N  N  N  -20.840  18.372  135.337  -2.111  -1.963   0.008  CAV  HO1   8  
HO1  OAB  O4   O  0  1  N  N  N  -21.131  18.463  134.147  -2.174  -3.184   0.012  OAB  HO1   9  
HO1  CAI  C5   C  0  1  N  N  N  -21.525  19.099  136.296  -0.867  -1.306   0.009  CAI  HO1  10  
HO1  CAR  C6   C  0  1  N  N  N  -21.204  19.019  137.656  -0.830   0.071   0.009  CAR  HO1  11  
HO1  CAP  C7   C  0  1  Y  N  N  -21.931  19.779  138.613   0.477   0.762   0.009  CAP  HO1  12  
HO1  CAH  C8   C  0  1  Y  N  N  -23.148  20.399  138.266   1.658   0.022   0.003  CAH  HO1  13  
HO1  CAF  C9   C  0  1  Y  N  N  -21.492  19.977  139.934   0.531   2.158   0.009  CAF  HO1  14  
HO1  CAE  C10  C  0  1  Y  N  N  -22.264  20.738  140.834   1.751   2.804   0.009  CAE  HO1  15  
HO1  CAG  C11  C  0  1  Y  N  N  -23.482  21.332  140.452   2.925   2.076   0.008  CAG  HO1  16  
HO1  CAQ  C12  C  0  1  Y  N  N  -23.946  21.171  139.139   2.885   0.681   0.002  CAQ  HO1  17  
HO1  CAT  C13  C  0  1  Y  N  N  -25.125  21.702  138.669   4.144  -0.097  -0.004  CAT  HO1  18  
HO1  NAM  N2   N  0  1  Y  N  N  -25.428  21.910  137.358   5.403   0.407   0.001  NAM  HO1  19  
HO1  NAK  N3   N  0  1  Y  N  N  -26.579  22.385  137.234   6.250  -0.716  -0.008  NAK  HO1  20  
HO1  NAJ  N4   N  0  1  Y  N  N  -27.107  22.512  138.454   5.490  -1.757  -0.017  NAJ  HO1  21  
HO1  NAL  N5   N  0  1  Y  N  N  -26.194  22.074  139.385   4.254  -1.409  -0.009  NAL  HO1  22  
HO1  H1   H1   H  0  1  N  N  N  -17.518  15.838  138.917  -6.406   1.077  -0.020  H1   HO1  23  
HO1  H2   H2   H  0  1  N  N  N  -19.903  18.066  138.994  -1.911   1.775   0.003  H2   HO1  24  
HO1  H3   H3   H  0  1  N  N  N  -19.588  17.157  133.866  -4.529  -2.696   0.004  H3   HO1  25  
HO1  H4   H4   H  0  1  N  N  N  -22.331  19.747  135.985   0.051  -1.876   0.013  H4   HO1  26  
HO1  H5   H5   H  0  1  N  N  N  -23.498  20.274  137.252   1.622  -1.057  -0.001  H5   HO1  27  
HO1  H6   H6   H  0  1  N  N  N  -20.558  19.544  140.260  -0.383   2.733   0.010  H6   HO1  28  
HO1  H7   H7   H  0  1  N  N  N  -21.911  20.870  141.846   1.788   3.883   0.008  H7   HO1  29  
HO1  H8   H8   H  0  1  N  N  N  -24.054  21.907  141.165   3.876   2.588   0.007  H8   HO1  30  
HO1  H9   H9   H  0  1  N  N  N  -24.813  21.710  136.596   5.664   1.341   0.008  H9   HO1  31  
#   #
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
HO1  OAB  CAV  DOUB  N  N   1  
HO1  OAD  CAS  SING  N  N   2  
HO1  CAV  CAS  SING  N  N   3  
HO1  CAV  CAI  SING  N  N   4  
HO1  CAS  CAU  DOUB  N  N   5  
HO1  CAI  CAR  DOUB  N  N   6  
HO1  OAC  CAO  DOUB  N  N   7  
HO1  CAU  CAO  SING  N  N   8  
HO1  CAU  NAN  SING  N  N   9  
HO1  NAK  NAM  SING  Y  N  10  
HO1  NAK  NAJ  DOUB  Y  N  11  
HO1  NAM  CAT  SING  Y  N  12  
HO1  CAO  OAA  SING  N  N  13  
HO1  CAR  NAN  SING  N  N  14  
HO1  CAR  CAP  SING  N  N  15  
HO1  CAH  CAP  DOUB  Y  N  16  
HO1  CAH  CAQ  SING  Y  N  17  
HO1  NAJ  NAL  SING  Y  N  18  
HO1  CAP  CAF  SING  Y  N  19  
HO1  CAT  CAQ  SING  N  N  20  
HO1  CAT  NAL  DOUB  Y  N  21  
HO1  CAQ  CAG  DOUB  Y  N  22  
HO1  CAF  CAE  DOUB  Y  N  23  
HO1  CAG  CAE  SING  Y  N  24  
HO1  OAA  H1   SING  N  N  25  
HO1  NAN  H2   SING  N  N  26  
HO1  OAD  H3   SING  N  N  27  
HO1  CAI  H4   SING  N  N  28  
HO1  CAH  H5   SING  N  N  29  
HO1  CAF  H6   SING  N  N  30  
HO1  CAE  H7   SING  N  N  31  
HO1  CAG  H8   SING  N  N  32  
HO1  NAM  H9   SING  N  N  33  
#   #
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
HO1  SMILES            ACDLabs               12.01  "OC(=O)C=1NC(=CC(C=1O)=O)c2cccc(c2)c3nnnn3"  
HO1  InChI             InChI                 1.03   "InChI=1S/C13H9N5O4/c19-9-5-8(14-10(11(9)20)13(21)22)6-2-1-3-7(4-6)12-15-17-18-16-12/h1-5,20H,(H,14,19)(H,21,22)(H,15,16,17,18)"  
HO1  InChIKey          InChI                 1.03   KPXVENWWYNXYEC-UHFFFAOYSA-N  
HO1  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C1=C(O)C(=O)C=C(N1)c2cccc(c2)c3[nH]nnn3"  
HO1  SMILES            CACTVS                3.385  "OC(=O)C1=C(O)C(=O)C=C(N1)c2cccc(c2)c3[nH]nnn3"  
HO1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)C2=CC(=O)C(=C(N2)C(=O)O)O)c3[nH]nnn3"  
HO1  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)C2=CC(=O)C(=C(N2)C(=O)O)O)c3[nH]nnn3"  
#   #
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
HO1  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid"  
HO1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "3-oxidanyl-4-oxidanylidene-6-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-1~{H}-pyridine-2-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HO1  "Create component"  2018-07-16  RCSB  
HO1  "Initial release"   2019-07-17  RCSB  
##
