data_UW7 # _chem_comp.id UW7 _chem_comp.name "(6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 181.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UW7 _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 5RKD _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 UW7 N1 N1 N 0 1 Y N N -19.718 12.779 24.981 -3.164 0.164 0.054 N1 UW7 1 UW7 C4 C1 C 0 1 N N S -23.089 12.353 27.991 1.340 0.137 0.349 C4 UW7 2 UW7 C5 C2 C 0 1 N N N -21.989 13.419 27.830 0.278 -0.901 -0.036 C5 UW7 3 UW7 C6 C3 C 0 1 Y N N -21.275 13.053 26.602 -1.070 -0.234 -0.002 C6 UW7 4 UW7 C7 C4 C 0 1 N N N -23.863 12.724 29.227 2.713 -0.426 0.083 C7 UW7 5 UW7 N N2 N 0 1 Y N N -19.949 13.275 26.240 -2.294 -0.789 0.030 N UW7 6 UW7 C C5 C 0 1 N N N -18.935 13.933 27.070 -2.588 -2.224 0.038 C UW7 7 UW7 O O1 O 0 1 N N N -23.773 12.244 30.323 3.803 0.311 0.346 O UW7 8 UW7 C1 C6 C 0 1 Y N N -21.808 12.370 25.511 -1.258 1.109 0.001 C1 UW7 9 UW7 C2 C7 C 0 1 N N N -23.197 11.856 25.462 -0.142 2.119 -0.033 C2 UW7 10 UW7 C3 C8 C 0 1 N N N -23.971 12.231 26.716 1.140 1.407 -0.483 C3 UW7 11 UW7 N2 N3 N 0 1 Y N N -20.811 12.239 24.562 -2.572 1.310 0.037 N2 UW7 12 UW7 O1 O2 O 0 1 N N N -24.727 13.729 29.019 2.831 -1.540 -0.368 O1 UW7 13 UW7 H1 H1 H 0 1 N N N -22.602 11.381 28.161 1.246 0.378 1.408 H1 UW7 14 UW7 H2 H2 H 0 1 N N N -21.307 13.402 28.693 0.478 -1.276 -1.040 H2 UW7 15 UW7 H3 H3 H 0 1 N N N -22.434 14.421 27.734 0.298 -1.727 0.675 H3 UW7 16 UW7 H4 H4 H 0 1 N N N -17.979 13.962 26.527 -2.688 -2.580 -0.987 H4 UW7 17 UW7 H5 H5 H 0 1 N N N -19.258 14.959 27.299 -1.776 -2.759 0.531 H5 UW7 18 UW7 H6 H6 H 0 1 N N N -18.807 13.371 28.007 -3.519 -2.401 0.577 H6 UW7 19 UW7 H7 H7 H 0 1 N N N -24.373 12.685 30.913 4.662 -0.092 0.159 H7 UW7 20 UW7 H8 H8 H 0 1 N N N -23.706 12.283 24.586 -0.387 2.914 -0.738 H8 UW7 21 UW7 H9 H9 H 0 1 N N N -23.170 10.760 25.372 0.002 2.541 0.962 H9 UW7 22 UW7 H10 H10 H 0 1 N N N -24.463 13.199 26.542 1.993 2.071 -0.342 H10 UW7 23 UW7 H11 H11 H 0 1 N N N -24.734 11.459 26.896 1.057 1.141 -1.537 H11 UW7 24 # # 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 UW7 N2 N1 DOUB Y N 1 UW7 N2 C1 SING Y N 2 UW7 N1 N SING Y N 3 UW7 C2 C1 SING N N 4 UW7 C2 C3 SING N N 5 UW7 C1 C6 DOUB Y N 6 UW7 N C6 SING Y N 7 UW7 N C SING N N 8 UW7 C6 C5 SING N N 9 UW7 C3 C4 SING N N 10 UW7 C5 C4 SING N N 11 UW7 C4 C7 SING N N 12 UW7 O1 C7 DOUB N N 13 UW7 C7 O SING N N 14 UW7 C4 H1 SING N N 15 UW7 C5 H2 SING N N 16 UW7 C5 H3 SING N N 17 UW7 C H4 SING N N 18 UW7 C H5 SING N N 19 UW7 C H6 SING N N 20 UW7 O H7 SING N N 21 UW7 C2 H8 SING N N 22 UW7 C2 H9 SING N N 23 UW7 C3 H10 SING N N 24 UW7 C3 H11 SING N N 25 # # 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 UW7 SMILES ACDLabs 12.01 "n2n(c1CC(C(O)=O)CCc1n2)C" UW7 InChI InChI 1.03 "InChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1" UW7 InChIKey InChI 1.03 KSSGMJJRJZLREA-YFKPBYRVSA-N UW7 SMILES_CANONICAL CACTVS 3.385 "Cn1nnc2CC[C@@H](Cc12)C(O)=O" UW7 SMILES CACTVS 3.385 "Cn1nnc2CC[CH](Cc12)C(O)=O" UW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2c(nn1)CC[C@@H](C2)C(=O)O" UW7 SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2c(nn1)CCC(C2)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 UW7 "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid" UW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{S})-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-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 UW7 "Create component" 2020-06-02 RCSB UW7 "Initial release" 2020-06-17 RCSB ##