data_Q8D # _chem_comp.id Q8D _chem_comp.name "1-cyclohexyl-1H-benzotriazole-5-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2020-04-10 _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 245.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8D _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 6UHZ _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 Q8D C05 C1 C 0 1 Y N N 2.844 -47.048 16.712 -1.028 -1.203 -0.002 C05 Q8D 1 Q8D C06 C2 C 0 1 N N N 0.195 -47.249 19.425 -4.434 0.394 -0.001 C06 Q8D 2 Q8D C18 C3 C 0 1 N N N 8.577 -49.828 17.459 5.223 0.519 -0.005 C18 Q8D 3 Q8D C17 C4 C 0 1 N N N 7.609 -50.396 16.424 4.395 0.837 -1.251 C17 Q8D 4 Q8D C16 C5 C 0 1 N N N 8.548 -48.304 17.527 4.402 0.831 1.247 C16 Q8D 5 Q8D C15 C6 C 0 1 N N N 7.128 -47.769 17.695 3.131 -0.021 1.249 C15 Q8D 6 Q8D C11 C7 C 0 1 Y N N 2.507 -48.024 19.285 -2.135 1.354 0.004 C11 Q8D 7 Q8D C04 C8 C 0 1 Y N N 3.878 -47.708 17.365 -0.209 -0.058 0.003 C04 Q8D 8 Q8D N01 N1 N 0 1 Y N N 4.527 -47.075 15.317 1.015 -1.918 -0.001 N01 Q8D 9 Q8D N02 N2 N 0 1 Y N N 4.908 -47.693 16.457 1.085 -0.517 0.004 N02 Q8D 10 Q8D N03 N3 N 0 1 Y N N 3.270 -46.673 15.467 -0.217 -2.287 0.001 N03 Q8D 11 Q8D C07 C9 C 0 1 Y N N 1.603 -46.863 17.351 -2.418 -1.051 -0.003 C07 Q8D 12 Q8D C08 C10 C 0 1 Y N N 1.452 -47.360 18.655 -2.968 0.225 -0.000 C08 Q8D 13 Q8D C09 C11 C 0 1 Y N N 3.740 -48.203 18.655 -0.779 1.212 0.006 C09 Q8D 14 Q8D C10 C12 C 0 1 N N N 6.252 -48.257 16.541 2.302 0.298 0.003 C10 Q8D 15 Q8D O12 O1 O 0 1 N N N 0.048 -47.673 20.548 -4.970 1.630 0.002 O12 Q8D 16 Q8D O13 O2 O 0 1 N N N -0.813 -46.682 18.742 -5.157 -0.582 -0.005 O13 Q8D 17 Q8D C14 C13 C 0 1 N N N 6.211 -49.794 16.548 3.124 -0.014 -1.250 C14 Q8D 18 Q8D H1 H1 H 0 1 N N N 8.308 -50.228 18.448 5.493 -0.537 -0.009 H1 Q8D 19 Q8D H2 H2 H 0 1 N N N 9.597 -50.148 17.199 6.129 1.125 -0.006 H2 Q8D 20 Q8D H3 H3 H 0 1 N N N 7.539 -51.485 16.565 4.125 1.893 -1.247 H3 Q8D 21 Q8D H4 H4 H 0 1 N N N 7.999 -50.180 15.418 4.980 0.615 -2.143 H4 Q8D 22 Q8D H5 H5 H 0 1 N N N 9.156 -47.974 18.383 4.992 0.603 2.135 H5 Q8D 23 Q8D H6 H6 H 0 1 N N N 8.973 -47.898 16.597 4.132 1.887 1.251 H6 Q8D 24 Q8D H7 H7 H 0 1 N N N 7.150 -46.669 17.697 3.401 -1.077 1.245 H7 Q8D 25 Q8D H8 H8 H 0 1 N N N 6.712 -48.130 18.647 2.545 0.201 2.141 H8 Q8D 26 Q8D H9 H9 H 0 1 N N N 2.365 -48.408 20.284 -2.571 2.342 0.007 H9 Q8D 27 Q8D H10 H10 H 0 1 N N N 0.791 -46.354 16.853 -3.059 -1.919 -0.007 H10 Q8D 28 Q8D H11 H11 H 0 1 N N N 4.555 -48.707 19.152 -0.146 2.087 0.009 H11 Q8D 29 Q8D H12 H12 H 0 1 N N N 6.777 -47.972 15.617 2.032 1.354 0.006 H12 Q8D 30 Q8D H13 H13 H 0 1 N N N -0.850 -47.534 20.824 -5.935 1.690 0.001 H13 Q8D 31 Q8D H14 H14 H 0 1 N N N 5.598 -50.138 15.702 2.533 0.213 -2.138 H14 Q8D 32 Q8D H15 H15 H 0 1 N N N 5.758 -50.134 17.491 3.394 -1.070 -1.254 H15 Q8D 33 # # 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 Q8D N01 N03 DOUB Y N 1 Q8D N01 N02 SING Y N 2 Q8D N03 C05 SING Y N 3 Q8D C17 C14 SING N N 4 Q8D C17 C18 SING N N 5 Q8D N02 C10 SING N N 6 Q8D N02 C04 SING Y N 7 Q8D C10 C14 SING N N 8 Q8D C10 C15 SING N N 9 Q8D C05 C07 DOUB Y N 10 Q8D C05 C04 SING Y N 11 Q8D C07 C08 SING Y N 12 Q8D C04 C09 DOUB Y N 13 Q8D C18 C16 SING N N 14 Q8D C16 C15 SING N N 15 Q8D C08 C11 DOUB Y N 16 Q8D C08 C06 SING N N 17 Q8D C09 C11 SING Y N 18 Q8D O13 C06 DOUB N N 19 Q8D C06 O12 SING N N 20 Q8D C18 H1 SING N N 21 Q8D C18 H2 SING N N 22 Q8D C17 H3 SING N N 23 Q8D C17 H4 SING N N 24 Q8D C16 H5 SING N N 25 Q8D C16 H6 SING N N 26 Q8D C15 H7 SING N N 27 Q8D C15 H8 SING N N 28 Q8D C11 H9 SING N N 29 Q8D C07 H10 SING N N 30 Q8D C09 H11 SING N N 31 Q8D C10 H12 SING N N 32 Q8D O12 H13 SING N N 33 Q8D C14 H14 SING N N 34 Q8D C14 H15 SING N N 35 # # 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 Q8D SMILES ACDLabs 12.01 "c12cc(C(O)=O)ccc1n(nn2)C3CCCCC3" Q8D InChI InChI 1.03 "InChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)" Q8D InChIKey InChI 1.03 GLIAIPXYMCWRTG-UHFFFAOYSA-N Q8D SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2n(nnc2c1)C3CCCCC3" Q8D SMILES CACTVS 3.385 "OC(=O)c1ccc2n(nnc2c1)C3CCCCC3" Q8D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)nnn2C3CCCCC3" Q8D SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)nnn2C3CCCCC3" # # 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 Q8D "SYSTEMATIC NAME" ACDLabs 12.01 "1-cyclohexyl-1H-benzotriazole-5-carboxylic acid" Q8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-cyclohexylbenzotriazole-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 Q8D "Create component" 2019-10-02 RCSB Q8D "Initial release" 2020-04-15 RCSB ##