data_MKV
#

_chem_comp.id                                   MKV
_chem_comp.name                                 "2,3,4-tribromo-1H-pyrrole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H2 Br3 N"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-08
_chem_comp.pdbx_modified_date                   2019-05-24
_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                       303.777
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MKV
_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       6OHJ
_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
MKV  C02   C1   C   0  1  Y  N  N  -11.408  32.137  -18.371   1.090   0.918  -0.004  C02   MKV   1  
MKV  C03   C2   C   0  1  Y  N  N  -11.897  32.281  -17.093   0.012   0.105  -0.002  C03   MKV   2  
MKV  C05   C3   C   0  1  Y  N  N  -13.122  32.866  -17.184  -1.135   0.925  -0.001  C05   MKV   3  
MKV  C07   C4   C   0  1  Y  N  N  -13.383  33.079  -18.518  -0.715   2.207  -0.002  C07   MKV   4  
MKV  N08   N1   N   0  1  Y  N  N  -12.328  32.629  -19.215   0.650   2.209  -0.004  N08   MKV   5  
MKV  BR01  BR1  BR  0  0  N  N  N   -9.694  31.359  -18.847   2.897   0.362   0.002  BR01  MKV   6  
MKV  BR04  BR2  BR  0  0  N  N  N  -10.980  31.737  -15.473   0.035  -1.786  -0.001  BR04  MKV   7  
MKV  BR06  BR3  BR  0  0  N  N  N  -14.298  33.323  -15.714  -2.932   0.336   0.001  BR06  MKV   8  
MKV  H1    H1   H   0  1  N  N  N  -14.275  33.527  -18.930  -1.350   3.081  -0.002  H1    MKV   9  
MKV  H2    H2   H   0  1  N  N  N  -12.241  32.656  -20.211   1.214   2.998  -0.005  H2    MKV  10  
#   #
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
MKV  N08   C07   SING  Y  N   1  
MKV  N08   C02   SING  Y  N   2  
MKV  BR01  C02   SING  N  N   3  
MKV  C07   C05   DOUB  Y  N   4  
MKV  C02   C03   DOUB  Y  N   5  
MKV  C05   C03   SING  Y  N   6  
MKV  C05   BR06  SING  N  N   7  
MKV  C03   BR04  SING  N  N   8  
MKV  C07   H1    SING  N  N   9  
MKV  N08   H2    SING  N  N  10  
#   #
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
MKV  SMILES            ACDLabs               12.01  "c1(c(Br)c(Br)cn1)Br"  
MKV  InChI             InChI                 1.03   "InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H"  
MKV  InChIKey          InChI                 1.03   KYSLACCYHUAOAK-UHFFFAOYSA-N  
MKV  SMILES_CANONICAL  CACTVS                3.385  "Brc1[nH]cc(Br)c1Br"  
MKV  SMILES            CACTVS                3.385  "Brc1[nH]cc(Br)c1Br"  
MKV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(c(c([nH]1)Br)Br)Br"  
MKV  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(c(c([nH]1)Br)Br)Br"  
#   #
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
MKV  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,3,4-tribromo-1H-pyrrole"  
MKV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2,3,4-tris(bromanyl)-1~{H}-pyrrole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MKV  "Create component"  2019-04-08  RCSB  
MKV  "Initial release"   2019-05-29  RCSB  
##
