data_HLP # _chem_comp.id HLP _chem_comp.name "5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-11 _chem_comp.pdbx_modified_date 2019-03-08 _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 192.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HLP _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 6E1Z _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 HLP N1 N1 N 0 1 Y N N 2.246 -2.028 -4.875 -2.351 0.064 0.437 N1 HLP 1 HLP C4 C1 C 0 1 N N N 3.483 -1.494 -5.423 -1.383 0.676 1.350 C4 HLP 2 HLP C5 C2 C 0 1 Y N N 2.112 -3.263 -4.414 -3.148 0.720 -0.461 C5 HLP 3 HLP C6 C3 C 0 1 Y N N 0.806 -3.380 -3.957 -3.875 -0.219 -1.096 C6 HLP 4 HLP C7 C4 C 0 1 Y N N 1.089 -1.396 -4.715 -2.618 -1.255 0.319 C7 HLP 5 HLP C8 C5 C 0 1 Y N N 4.714 -3.210 -6.952 0.396 1.812 -0.069 C8 HLP 6 HLP C1 C6 C 0 1 N N N 3.249 -2.441 -10.284 3.220 -0.493 -0.231 C1 HLP 7 HLP C2 C7 C 0 1 Y N N 3.708 -2.583 -8.852 1.976 0.250 -0.020 C2 HLP 8 HLP C3 C8 C 0 1 Y N N 3.798 -2.164 -6.753 -0.041 0.769 0.672 C3 HLP 9 HLP C9 C9 C 0 1 Y N N 4.660 -3.480 -8.355 1.686 1.490 -0.517 C9 HLP 10 HLP N2 N2 N 0 1 Y N N 0.211 -2.210 -4.149 -3.531 -1.416 -0.600 N2 HLP 11 HLP O1 O1 O 0 1 N N N 3.629 -3.239 -11.174 4.111 -0.008 -0.903 O1 HLP 12 HLP O2 O2 O 0 1 N N N 2.436 -1.538 -10.535 3.378 -1.714 0.319 O2 HLP 13 HLP O3 O3 O 0 1 Y N N 3.246 -1.833 -7.891 0.916 -0.167 0.704 O3 HLP 14 HLP H42 H1 H 0 1 N N N 4.305 -1.683 -4.717 -1.722 1.675 1.623 H42 HLP 15 HLP H41 H2 H 0 1 N N N 3.374 -0.410 -5.578 -1.294 0.065 2.249 H41 HLP 16 HLP H51 H3 H 0 1 N N N 2.872 -4.030 -4.397 -3.187 1.786 -0.628 H51 HLP 17 HLP H61 H4 H 0 1 N N N 0.357 -4.262 -3.525 -4.608 -0.039 -1.869 H61 HLP 18 HLP H71 H5 H 0 1 N N N 0.894 -0.374 -5.003 -2.153 -2.045 0.890 H71 HLP 19 HLP H81 H6 H 0 1 N N N 5.324 -3.702 -6.209 -0.148 2.721 -0.281 H81 HLP 20 HLP H91 H7 H 0 1 N N N 5.228 -4.213 -8.908 2.325 2.101 -1.138 H91 HLP 21 HLP H1 H8 H 0 1 N N N 2.190 -1.579 -11.452 4.217 -2.166 0.151 H1 HLP 22 # # 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 HLP O1 C1 DOUB N N 1 HLP O2 C1 SING N N 2 HLP C1 C2 SING N N 3 HLP C2 C9 DOUB Y N 4 HLP C2 O3 SING Y N 5 HLP C9 C8 SING Y N 6 HLP O3 C3 SING Y N 7 HLP C8 C3 DOUB Y N 8 HLP C3 C4 SING N N 9 HLP C4 N1 SING N N 10 HLP N1 C7 SING Y N 11 HLP N1 C5 SING Y N 12 HLP C7 N2 DOUB Y N 13 HLP C5 C6 DOUB Y N 14 HLP N2 C6 SING Y N 15 HLP C4 H42 SING N N 16 HLP C4 H41 SING N N 17 HLP C5 H51 SING N N 18 HLP C6 H61 SING N N 19 HLP C7 H71 SING N N 20 HLP C8 H81 SING N N 21 HLP C9 H91 SING N N 22 HLP O2 H1 SING N N 23 # # 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 HLP SMILES ACDLabs 12.01 "n1(cncc1)Cc2ccc(C(=O)O)o2" HLP InChI InChI 1.03 "InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)" HLP InChIKey InChI 1.03 NNJVURHBCVIUHK-UHFFFAOYSA-N HLP SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1oc(Cn2ccnc2)cc1" HLP SMILES CACTVS 3.385 "OC(=O)c1oc(Cn2ccnc2)cc1" HLP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1Cn2ccnc2)C(=O)O" HLP SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1Cn2ccnc2)C(=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 HLP "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid" HLP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(imidazol-1-ylmethyl)furan-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 HLP "Create component" 2018-07-11 RCSB HLP "Initial release" 2019-03-13 RCSB ##