data_907 # _chem_comp.id 907 _chem_comp.name "2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Br N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CRA_9076 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 344.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 907 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1O3I _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 907 C1 C1 C 0 1 Y N N 44.244 -3.037 25.883 -4.908 -0.242 -0.002 C1 907 1 907 C2 C2 C 0 1 Y N N 44.646 -1.687 26.003 -4.934 0.974 0.693 C2 907 2 907 C3 C3 C 0 1 Y N N 44.572 -1.007 27.214 -3.781 1.660 0.939 C3 907 3 907 C4 C4 C 0 1 Y N N 44.101 -1.669 28.318 -2.558 1.159 0.499 C4 907 4 907 C5 C5 C 0 1 Y N N 43.697 -2.957 28.246 -2.518 -0.064 -0.202 C5 907 5 907 C6 C6 C 0 1 Y N N 43.747 -3.692 27.054 -3.699 -0.763 -0.451 C6 907 6 907 C7 C7 C 0 1 N N N 44.352 -3.695 24.609 -6.167 -0.973 -0.259 C7 907 7 907 N1 N1 N 0 1 N N N 43.989 -4.960 24.450 -7.326 -0.475 0.171 N1 907 8 907 N2 N2 N 1 1 N N N 44.828 -2.998 23.597 -6.144 -2.129 -0.920 N2 907 9 907 N3 N3 N 0 1 Y N N 43.957 -1.239 29.544 -1.265 1.618 0.597 N3 907 10 907 CN4 CN4 C 0 1 Y N N 43.292 -3.310 29.509 -1.112 -0.307 -0.524 CN4 907 11 907 C8 C8 C 0 1 Y N N 43.481 -2.182 30.307 -0.407 0.733 -0.014 C8 907 12 907 "C1'" "C1'" C 0 1 Y N N 43.264 -2.047 31.700 1.060 0.895 -0.107 "C1'" 907 13 907 "C2'" "C2'" C 0 1 Y N N 42.916 -3.161 32.483 1.612 2.153 -0.354 "C2'" 907 14 907 "C3'" "C3'" C 0 1 Y N N 42.707 -3.025 33.878 2.981 2.297 -0.446 "C3'" 907 15 907 "CV'" "C31'" C 0 1 N N N 42.343 -4.193 34.761 3.576 3.655 -0.718 "CV'" 907 16 907 "C4'" "C4'" C 0 1 Y N N 42.837 -1.817 34.493 3.811 1.201 -0.282 "C4'" 907 17 907 "C5'" "C5'" C 0 1 Y N N 43.174 -0.748 33.736 3.275 -0.049 -0.032 "C5'" 907 18 907 "C6'" "C6'" C 0 1 Y N N 43.393 -0.815 32.346 1.901 -0.211 0.057 "C6'" 907 19 907 "O6'" "O6'" O -1 1 N N N 43.722 0.333 31.642 1.374 -1.439 0.303 "O6'" 907 20 907 "BR5'" "BR5'" BR 0 0 N N N 43.362 0.882 34.717 4.418 -1.539 0.189 "BR5'" 907 21 907 HC2 HC2 H 0 1 N N N 45.029 -1.142 25.159 -5.876 1.372 1.039 HC2 907 22 907 HC3 HC3 H 0 1 N N N 44.882 0.026 27.289 -3.816 2.596 1.476 HC3 907 23 907 HC6 HC6 H 0 1 N N N 43.418 -4.718 27.033 -3.675 -1.700 -0.987 HC6 907 24 907 HH11 HH11 H 0 0 N N N 43.671 -5.488 25.253 -7.343 0.367 0.653 HH11 907 25 907 HH12 HH12 H 0 0 N N N 44.027 -5.462 23.593 -8.152 -0.954 0.003 HH12 907 26 907 HH21 HH21 H 0 0 N N N 45.106 -2.036 23.726 -6.970 -2.608 -1.088 HH21 907 27 907 HH22 HH22 H 0 0 N N N 44.970 -3.372 22.686 -5.300 -2.492 -1.233 HH22 907 28 907 HN3 HN3 H 0 1 N N N 44.173 -0.339 29.890 -0.999 2.442 1.033 HN3 907 29 907 HCN4 HCN4 H 0 0 N N N 42.906 -4.279 29.819 -0.712 -1.153 -1.063 HCN4 907 30 907 "HC2'" "HC2'" H 0 0 N N N 42.806 -4.126 32.016 0.968 3.010 -0.481 "HC2'" 907 31 907 "H32'" "H32'" H 0 0 N N N 41.493 -3.914 35.367 3.675 3.798 -1.794 "H32'" 907 32 907 "H33'" "H33'" H 0 0 N N N 42.091 -5.040 34.144 2.924 4.426 -0.308 "H33'" 907 33 907 "H34'" "H34'" H 0 0 N N N 43.189 -4.426 35.389 4.558 3.722 -0.250 "H34'" 907 34 907 "HC4'" "HC4'" H 0 0 N N N 42.679 -1.699 35.554 4.881 1.323 -0.351 "HC4'" 907 35 # # 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 907 C1 C2 DOUB Y N 1 907 C1 C6 SING Y N 2 907 C1 C7 SING N N 3 907 C2 C3 SING Y N 4 907 C2 HC2 SING N N 5 907 C3 C4 DOUB Y N 6 907 C3 HC3 SING N N 7 907 C4 C5 SING Y N 8 907 C4 N3 SING Y N 9 907 C5 C6 DOUB Y N 10 907 C5 CN4 SING Y N 11 907 C6 HC6 SING N N 12 907 C7 N1 SING N N 13 907 C7 N2 DOUB N N 14 907 N1 HH11 SING N N 15 907 N1 HH12 SING N N 16 907 N2 HH21 SING N N 17 907 N2 HH22 SING N N 18 907 N3 C8 SING Y N 19 907 N3 HN3 SING N N 20 907 CN4 C8 DOUB Y N 21 907 CN4 HCN4 SING N N 22 907 C8 "C1'" SING Y N 23 907 "C1'" "C2'" DOUB Y N 24 907 "C1'" "C6'" SING Y N 25 907 "C2'" "C3'" SING Y N 26 907 "C2'" "HC2'" SING N N 27 907 "C3'" "CV'" SING N N 28 907 "C3'" "C4'" DOUB Y N 29 907 "CV'" "H32'" SING N N 30 907 "CV'" "H33'" SING N N 31 907 "CV'" "H34'" SING N N 32 907 "C4'" "C5'" SING Y N 33 907 "C4'" "HC4'" SING N N 34 907 "C5'" "C6'" DOUB Y N 35 907 "C5'" "BR5'" SING N N 36 907 "C6'" "O6'" SING N N 37 # # 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 907 SMILES ACDLabs 10.04 "Brc3cc(cc(c2cc1cc(ccc1n2)\C(=[NH2+])N)c3[O-])C" 907 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3c2)C(N)=[NH2+]" 907 SMILES CACTVS 3.341 "Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3c2)C(N)=[NH2+]" 907 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C(=[NH2+])N" 907 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C(=[NH2+])N" 907 InChI InChI 1.03 "InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)" 907 InChIKey InChI 1.03 BVTBOJXEAPSOEB-UHFFFAOYSA-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 907 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-bromo-4-methylphenolate" 907 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-6-bromo-4-methyl-phenolate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 907 "Create component" 2003-03-14 RCSB 907 "Modify aromatic_flag" 2011-06-04 RCSB 907 "Modify descriptor" 2011-06-04 RCSB 907 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 907 _pdbx_chem_comp_synonyms.name CRA_9076 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##