data_J6Q # _chem_comp.id J6Q _chem_comp.name "(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-08 _chem_comp.pdbx_modified_date 2019-04-19 _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 329.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6Q _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 6QME _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 J6Q C1 C1 C 0 1 N N N 14.739 65.756 30.937 3.789 -1.606 -2.111 C1 J6Q 1 J6Q C2 C2 C 0 1 Y N N 15.896 65.016 30.319 2.967 -1.070 -0.967 C2 J6Q 2 J6Q C3 C3 C 0 1 Y N N 15.936 64.855 28.937 1.957 -0.158 -1.210 C3 J6Q 3 J6Q C5 C4 C 0 1 Y N N 18.001 63.661 29.109 1.458 -0.087 1.131 C5 J6Q 4 J6Q C6 C5 C 0 1 Y N N 17.982 63.808 30.475 2.463 -1.003 1.374 C6 J6Q 5 J6Q C7 C6 C 0 1 Y N N 16.942 64.478 31.079 3.219 -1.495 0.325 C7 J6Q 6 J6Q C11 C7 C 0 1 N N N 17.616 65.177 26.070 0.282 2.542 0.487 C11 J6Q 7 J6Q C12 C8 C 0 1 N N N 17.917 64.854 24.616 1.559 3.256 0.129 C12 J6Q 8 J6Q C15 C9 C 0 1 Y N N 15.738 63.501 26.245 -1.233 0.686 -0.152 C15 J6Q 9 J6Q C16 C10 C 0 1 Y N N 14.964 64.292 25.386 -1.582 0.358 1.152 C16 J6Q 10 J6Q C23 C11 C 0 1 Y N N 14.056 61.753 26.070 -3.330 -0.160 -0.938 C23 J6Q 11 J6Q C24 C12 C 0 1 Y N N 15.280 62.226 26.587 -2.087 0.437 -1.186 C24 J6Q 12 J6Q C4 C13 C 0 1 Y N N 16.982 64.180 28.321 1.203 0.333 -0.161 C4 J6Q 13 J6Q CL8 CL1 CL 0 0 N N N 16.976 64.629 32.803 4.483 -2.646 0.629 CL8 J6Q 14 J6Q C9 C14 C 0 1 N N S 17.064 63.982 26.819 0.102 1.328 -0.426 C9 J6Q 15 J6Q O13 O1 O 0 1 N N N 17.403 65.577 23.743 2.255 2.837 -0.765 O13 J6Q 16 J6Q O14 O2 O 0 1 N N N 18.658 63.884 24.378 1.924 4.358 0.803 O14 J6Q 17 J6Q C17 C15 C 0 1 Y N N 13.757 63.832 24.874 -2.800 -0.224 1.423 C17 J6Q 18 J6Q C18 C16 C 0 1 Y N N 13.320 62.557 25.228 -3.685 -0.486 0.383 C18 J6Q 19 J6Q N19 N1 N 0 1 Y N N 12.229 61.854 24.905 -4.940 -1.041 0.315 N19 J6Q 20 J6Q C20 C17 C 0 1 N N N 11.108 62.213 24.045 -5.738 -1.545 1.435 C20 J6Q 21 J6Q N21 N2 N 0 1 Y N N 12.269 60.637 25.523 -5.308 -1.029 -1.039 N21 J6Q 22 J6Q N22 N3 N 0 1 Y N N 13.384 60.580 26.232 -4.358 -0.511 -1.736 N22 J6Q 23 J6Q H27 H1 H 0 1 N N N 13.934 65.045 31.176 3.317 -2.504 -2.509 H27 J6Q 24 J6Q H25 H2 H 0 1 N N N 15.073 66.255 31.859 3.855 -0.852 -2.895 H25 J6Q 25 J6Q H26 H3 H 0 1 N N N 14.364 66.509 30.228 4.791 -1.849 -1.756 H26 J6Q 26 J6Q H28 H4 H 0 1 N N N 15.139 65.262 28.333 1.758 0.170 -2.219 H28 J6Q 27 J6Q H29 H5 H 0 1 N N N 18.820 63.134 28.642 0.867 0.296 1.950 H29 J6Q 28 J6Q H30 H6 H 0 1 N N N 18.782 63.398 31.074 2.659 -1.335 2.383 H30 J6Q 29 J6Q H32 H7 H 0 1 N N N 18.545 65.504 26.560 0.329 2.212 1.525 H32 J6Q 30 J6Q H31 H8 H 0 1 N N N 16.876 65.990 26.106 -0.562 3.221 0.360 H31 J6Q 31 J6Q H33 H9 H 0 1 N N N 15.312 65.278 25.117 -0.893 0.562 1.959 H33 J6Q 32 J6Q H38 H10 H 0 1 N N N 15.864 61.602 27.248 -1.806 0.701 -2.194 H38 J6Q 33 J6Q H10 H11 H 0 1 N N N 17.780 63.163 26.658 0.144 1.648 -1.467 H10 J6Q 34 J6Q H1 H12 H 0 1 N N N 18.764 63.789 23.439 2.752 4.781 0.538 H1 J6Q 35 J6Q H34 H13 H 0 1 N N N 13.168 64.451 24.214 -3.068 -0.473 2.439 H34 J6Q 36 J6Q H36 H14 H 0 1 N N N 10.389 61.381 24.012 -6.354 -0.739 1.834 H36 J6Q 37 J6Q H35 H15 H 0 1 N N N 10.612 63.110 24.445 -6.380 -2.355 1.089 H35 J6Q 38 J6Q H37 H16 H 0 1 N N N 11.477 62.420 23.029 -5.075 -1.916 2.216 H37 J6Q 39 # # 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 J6Q O13 C12 DOUB N N 1 J6Q C20 N19 SING N N 2 J6Q O14 C12 SING N N 3 J6Q C12 C11 SING N N 4 J6Q C17 C18 DOUB Y N 5 J6Q C17 C16 SING Y N 6 J6Q N19 C18 SING Y N 7 J6Q N19 N21 SING Y N 8 J6Q C18 C23 SING Y N 9 J6Q C16 C15 DOUB Y N 10 J6Q N21 N22 DOUB Y N 11 J6Q C23 N22 SING Y N 12 J6Q C23 C24 DOUB Y N 13 J6Q C11 C9 SING N N 14 J6Q C15 C24 SING Y N 15 J6Q C15 C9 SING N N 16 J6Q C9 C4 SING N N 17 J6Q C4 C3 DOUB Y N 18 J6Q C4 C5 SING Y N 19 J6Q C3 C2 SING Y N 20 J6Q C5 C6 DOUB Y N 21 J6Q C2 C1 SING N N 22 J6Q C2 C7 DOUB Y N 23 J6Q C6 C7 SING Y N 24 J6Q C7 CL8 SING N N 25 J6Q C1 H27 SING N N 26 J6Q C1 H25 SING N N 27 J6Q C1 H26 SING N N 28 J6Q C3 H28 SING N N 29 J6Q C5 H29 SING N N 30 J6Q C6 H30 SING N N 31 J6Q C11 H32 SING N N 32 J6Q C11 H31 SING N N 33 J6Q C16 H33 SING N N 34 J6Q C24 H38 SING N N 35 J6Q C9 H10 SING N N 36 J6Q O14 H1 SING N N 37 J6Q C17 H34 SING N N 38 J6Q C20 H36 SING N N 39 J6Q C20 H35 SING N N 40 J6Q C20 H37 SING N N 41 # # 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 J6Q InChI InChI 1.03 "InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1" J6Q InChIKey InChI 1.03 KAYDCNXQTQFWMU-ZDUSSCGKSA-N J6Q SMILES_CANONICAL CACTVS 3.385 "Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)c(C)c3" J6Q SMILES CACTVS 3.385 "Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(C)c3" J6Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Cl)[C@H](CC(=O)O)c2ccc3c(c2)nnn3C" J6Q SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Cl)C(CC(=O)O)c2ccc3c(c2)nnn3C" # _pdbx_chem_comp_identifier.comp_id J6Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic 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 J6Q "Create component" 2019-02-08 RCSB J6Q "Initial release" 2019-04-24 RCSB ##