data_BFH # _chem_comp.id BFH _chem_comp.name "1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 269.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BFH _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 3N6K _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 BFH O1 O1 O 0 1 N N N 7.462 74.246 26.999 -1.418 -3.516 -0.397 O1 BFH 1 BFH C2 C2 C 0 1 N N N 6.129 74.072 26.945 -1.177 -2.200 -0.502 C2 BFH 2 BFH O3 O3 O 0 1 N N N 5.545 74.165 25.880 -0.988 -1.706 -1.588 O3 BFH 3 BFH C4 C4 C 0 1 N N N 5.383 73.767 28.229 -1.143 -1.339 0.734 C4 BFH 4 BFH N5 N5 N 0 1 Y N N 3.915 73.932 28.046 -0.864 0.049 0.355 N5 BFH 5 BFH C6 C6 C 0 1 Y N N 3.047 72.856 27.875 -1.811 1.032 0.155 C6 BFH 6 BFH C7 C7 C 0 1 Y N N 1.774 73.309 27.779 -1.179 2.190 -0.185 C7 BFH 7 BFH C8 C8 C 0 1 Y N N 1.808 74.709 27.855 0.210 1.930 -0.200 C8 BFH 8 BFH C9 C9 C 0 1 Y N N 0.732 75.648 27.786 1.334 2.738 -0.478 C9 BFH 9 BFH C10 C10 C 0 1 Y N N 0.978 76.987 27.867 2.586 2.229 -0.420 C10 BFH 10 BFH C11 C11 C 0 1 Y N N 2.314 77.481 28.013 2.792 0.874 -0.079 C11 BFH 11 BFH C12 C12 C 0 1 Y N N 2.536 78.879 28.095 4.087 0.337 -0.016 C12 BFH 12 BFH C13 C13 C 0 1 Y N N 3.821 79.367 28.233 4.260 -0.974 0.316 C13 BFH 13 BFH C14 C14 C 0 1 Y N N 4.941 78.508 28.301 3.169 -1.791 0.594 C14 BFH 14 BFH C15 C15 C 0 1 Y N N 4.757 77.131 28.227 1.897 -1.302 0.542 C15 BFH 15 BFH C16 C16 C 0 1 Y N N 3.448 76.553 28.088 1.684 0.042 0.204 C16 BFH 16 BFH C17 C17 C 0 1 Y N N 3.172 75.119 28.009 0.379 0.583 0.148 C17 BFH 17 BFH C18 C18 C 0 1 N N N 3.354 71.420 27.788 -3.263 0.859 0.286 C18 BFH 18 BFH O19 O19 O 0 1 N N N 3.011 70.765 26.652 -4.008 1.798 0.086 O19 BFH 19 BFH O20 O20 O 0 1 N N N 3.900 70.837 28.711 -3.770 -0.343 0.629 O20 BFH 20 BFH HO1 HO1 H 0 1 N N N 7.793 74.433 26.128 -1.430 -4.028 -1.217 HO1 BFH 21 BFH H4 H4 H 0 1 N N N 5.592 72.728 28.525 -2.107 -1.391 1.240 H4 BFH 22 BFH H4A H4A H 0 1 N N N 5.725 74.458 29.014 -0.361 -1.697 1.405 H4A BFH 23 BFH H7 H7 H 0 1 N N N 0.890 72.700 27.664 -1.654 3.135 -0.403 H7 BFH 24 BFH H9 H9 H 0 1 N N N -0.282 75.295 27.669 1.193 3.776 -0.741 H9 BFH 25 BFH H10 H10 H 0 1 N N N 0.154 77.684 27.820 3.434 2.862 -0.636 H10 BFH 26 BFH H12 H12 H 0 1 N N N 1.701 79.562 28.050 4.943 0.959 -0.230 H12 BFH 27 BFH H13 H13 H 0 1 N N N 3.974 80.435 28.291 5.258 -1.384 0.363 H13 BFH 28 BFH H14 H14 H 0 1 N N N 5.934 78.918 28.410 3.331 -2.827 0.855 H14 BFH 29 BFH H15 H15 H 0 1 N N N 5.618 76.481 28.275 1.059 -1.946 0.759 H15 BFH 30 BFH HO20 HO20 H 0 0 N N N 4.019 69.923 28.483 -4.732 -0.408 0.704 HO20 BFH 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 BFH C2 O1 SING N N 1 BFH O1 HO1 SING N N 2 BFH O3 C2 DOUB N N 3 BFH C2 C4 SING N N 4 BFH N5 C4 SING N N 5 BFH C4 H4 SING N N 6 BFH C4 H4A SING N N 7 BFH C6 N5 SING Y N 8 BFH C17 N5 SING Y N 9 BFH C7 C6 DOUB Y N 10 BFH C18 C6 SING N N 11 BFH C7 C8 SING Y N 12 BFH C7 H7 SING N N 13 BFH C9 C8 DOUB Y N 14 BFH C8 C17 SING Y N 15 BFH C9 C10 SING Y N 16 BFH C9 H9 SING N N 17 BFH C10 C11 DOUB Y N 18 BFH C10 H10 SING N N 19 BFH C11 C16 SING Y N 20 BFH C11 C12 SING Y N 21 BFH C12 C13 DOUB Y N 22 BFH C12 H12 SING N N 23 BFH C13 C14 SING Y N 24 BFH C13 H13 SING N N 25 BFH C15 C14 DOUB Y N 26 BFH C14 H14 SING N N 27 BFH C16 C15 SING Y N 28 BFH C15 H15 SING N N 29 BFH C17 C16 DOUB Y N 30 BFH O19 C18 DOUB N N 31 BFH C18 O20 SING N N 32 BFH O20 HO20 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 BFH SMILES ACDLabs 12.01 "O=C(O)c3cc2c(c1ccccc1cc2)n3CC(=O)O" BFH SMILES_CANONICAL CACTVS 3.370 "OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O" BFH SMILES CACTVS 3.370 "OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O" BFH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc3c2n(c(c3)C(=O)O)CC(=O)O" BFH SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc3c2n(c(c3)C(=O)O)CC(=O)O" BFH InChI InChI 1.03 "InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)" BFH InChIKey InChI 1.03 AKGLRHRNGGDMDM-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 BFH "SYSTEMATIC NAME" ACDLabs 12.01 "1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid" BFH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-(carboxymethyl)benzo[g]indole-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 BFH "Create component" 2010-05-26 RCSB BFH "Modify aromatic_flag" 2011-06-04 RCSB BFH "Modify descriptor" 2011-06-04 RCSB #