data_6P2 # _chem_comp.id 6P2 _chem_comp.name "5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-17 _chem_comp.pdbx_modified_date 2016-09-02 _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 325.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6P2 _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 5K0L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6P2 C01 C1 C 0 1 N N N 20.203 -7.617 7.195 -1.806 2.542 1.712 C01 6P2 1 6P2 C02 C2 C 0 1 N N N 19.355 -6.706 6.367 -1.678 1.767 0.399 C02 6P2 2 6P2 C05 C3 C 0 1 Y N N 15.661 -7.474 2.937 3.038 -0.041 -0.132 C05 6P2 3 6P2 C06 C4 C 0 1 Y N N 15.105 -8.485 2.096 3.849 -0.533 -1.095 C06 6P2 4 6P2 C10 C5 C 0 1 N N N 15.784 -9.768 1.796 3.571 -0.361 -2.566 C10 6P2 5 6P2 C11 C6 C 0 1 Y N N 16.964 -7.467 3.679 1.788 0.712 -0.348 C11 6P2 6 6P2 C15 C7 C 0 1 Y N N 17.179 -6.830 4.903 0.651 0.651 0.428 C15 6P2 7 6P2 C16 C8 C 0 1 Y N N 18.780 -5.462 7.053 -2.678 0.670 0.138 C16 6P2 8 6P2 C17 C9 C 0 1 Y N N 18.004 -5.629 8.187 -2.689 0.023 -1.084 C17 6P2 9 6P2 C18 C10 C 0 1 Y N N 17.460 -4.511 8.857 -3.605 -0.982 -1.327 C18 6P2 10 6P2 C19 C11 C 0 1 Y N N 17.708 -3.275 8.392 -4.514 -1.342 -0.343 C19 6P2 11 6P2 C20 C12 C 0 1 Y N N 18.513 -3.102 7.236 -4.501 -0.692 0.882 C20 6P2 12 6P2 C21 C13 C 0 1 Y N N 19.051 -4.202 6.575 -3.579 0.309 1.122 C21 6P2 13 6P2 C23 C14 C 0 1 N N N 17.261 -0.914 8.473 -6.322 -2.649 0.480 C23 6P2 14 6P2 C03 C15 C 0 1 N N N 20.842 -6.683 6.201 -2.191 3.209 0.390 C03 6P2 15 6P2 S04 S1 S 0 1 Y N N 14.553 -6.201 2.988 3.736 -0.466 1.429 S04 6P2 16 6P2 N07 N1 N 0 1 Y N N 13.886 -8.169 1.579 4.902 -1.172 -0.638 N07 6P2 17 6P2 C08 C16 C 0 1 Y N N 13.419 -6.926 1.961 5.039 -1.247 0.644 C08 6P2 18 6P2 C09 C17 C 0 1 N N N 12.121 -6.312 1.541 6.178 -1.937 1.349 C09 6P2 19 6P2 N12 N2 N 0 1 Y N N 18.095 -8.029 3.281 1.543 1.603 -1.352 N12 6P2 20 6P2 N13 N3 N 0 1 Y N N 19.001 -7.805 4.181 0.238 2.085 -1.185 N13 6P2 21 6P2 C14 C18 C 0 1 Y N N 18.538 -7.098 5.164 -0.288 1.519 -0.129 C14 6P2 22 6P2 O22 O1 O 0 1 N N N 17.183 -2.213 9.047 -5.416 -2.331 -0.579 O22 6P2 23 6P2 H1 H1 H 0 1 N N N 20.194 -8.701 7.006 -2.614 2.258 2.387 H1 6P2 24 6P2 H2 H2 H 0 1 N N N 20.316 -7.434 8.274 -0.886 2.872 2.194 H2 6P2 25 6P2 H3 H3 H 0 1 N N N 15.154 -10.368 1.123 4.037 0.558 -2.920 H3 6P2 26 6P2 H4 H4 H 0 1 N N N 16.750 -9.567 1.311 3.979 -1.210 -3.115 H4 6P2 27 6P2 H5 H5 H 0 1 N N N 15.952 -10.321 2.732 2.494 -0.308 -2.729 H5 6P2 28 6P2 H6 H6 H 0 1 N N N 16.477 -6.270 5.502 0.512 0.043 1.309 H6 6P2 29 6P2 H7 H7 H 0 1 N N N 17.813 -6.623 8.563 -1.981 0.305 -1.850 H7 6P2 30 6P2 H8 H8 H 0 1 N N N 16.849 -4.649 9.737 -3.613 -1.487 -2.282 H8 6P2 31 6P2 H9 H9 H 0 1 N N N 18.710 -2.107 6.866 -5.207 -0.970 1.650 H9 6P2 32 6P2 H10 H10 H 0 1 N N N 19.671 -4.068 5.701 -3.565 0.813 2.077 H10 6P2 33 6P2 H11 H11 H 0 1 N N N 16.784 -0.186 9.146 -6.986 -3.452 0.161 H11 6P2 34 6P2 H12 H12 H 0 1 N N N 18.316 -0.641 8.326 -5.758 -2.970 1.356 H12 6P2 35 6P2 H13 H13 H 0 1 N N N 16.743 -0.910 7.503 -6.912 -1.768 0.730 H13 6P2 36 6P2 H14 H14 H 0 1 N N N 21.300 -7.083 5.285 -3.252 3.364 0.195 H14 6P2 37 6P2 H15 H15 H 0 1 N N N 21.422 -5.817 6.553 -1.523 3.978 0.002 H15 6P2 38 6P2 H16 H16 H 0 1 N N N 11.586 -7.004 0.875 6.988 -1.226 1.513 H16 6P2 39 6P2 H17 H17 H 0 1 N N N 11.506 -6.110 2.431 5.833 -2.322 2.309 H17 6P2 40 6P2 H18 H18 H 0 1 N N N 12.317 -5.369 1.009 6.538 -2.763 0.735 H18 6P2 41 6P2 H19 H19 H 0 1 N N N 18.228 -8.539 2.431 2.161 1.857 -2.055 H19 6P2 42 # 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 6P2 C09 C08 SING N N 1 6P2 N07 C08 DOUB Y N 2 6P2 N07 C06 SING Y N 3 6P2 C10 C06 SING N N 4 6P2 C08 S04 SING Y N 5 6P2 C06 C05 DOUB Y N 6 6P2 C05 S04 SING Y N 7 6P2 C05 C11 SING N N 8 6P2 N12 C11 SING Y N 9 6P2 N12 N13 SING Y N 10 6P2 C11 C15 DOUB Y N 11 6P2 N13 C14 DOUB Y N 12 6P2 C15 C14 SING Y N 13 6P2 C14 C02 SING N N 14 6P2 C03 C02 SING N N 15 6P2 C03 C01 SING N N 16 6P2 C02 C16 SING N N 17 6P2 C02 C01 SING N N 18 6P2 C21 C16 DOUB Y N 19 6P2 C21 C20 SING Y N 20 6P2 C16 C17 SING Y N 21 6P2 C20 C19 DOUB Y N 22 6P2 C17 C18 DOUB Y N 23 6P2 C19 C18 SING Y N 24 6P2 C19 O22 SING N N 25 6P2 C23 O22 SING N N 26 6P2 C01 H1 SING N N 27 6P2 C01 H2 SING N N 28 6P2 C10 H3 SING N N 29 6P2 C10 H4 SING N N 30 6P2 C10 H5 SING N N 31 6P2 C15 H6 SING N N 32 6P2 C17 H7 SING N N 33 6P2 C18 H8 SING N N 34 6P2 C20 H9 SING N N 35 6P2 C21 H10 SING N N 36 6P2 C23 H11 SING N N 37 6P2 C23 H12 SING N N 38 6P2 C23 H13 SING N N 39 6P2 C03 H14 SING N N 40 6P2 C03 H15 SING N N 41 6P2 C09 H16 SING N N 42 6P2 C09 H17 SING N N 43 6P2 C09 H18 SING N N 44 6P2 N12 H19 SING N N 45 # 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 6P2 SMILES ACDLabs 12.01 "C2C(c1ccc(OC)cc1)(C2)c4cc(c3sc(nc3C)C)nn4" 6P2 InChI InChI 1.03 "InChI=1S/C18H19N3OS/c1-11-17(23-12(2)19-11)15-10-16(21-20-15)18(8-9-18)13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,20,21)" 6P2 InChIKey InChI 1.03 ONGUVGXZNLWDHM-UHFFFAOYSA-N 6P2 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4sc(C)nc4C" 6P2 SMILES CACTVS 3.385 "COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4sc(C)nc4C" 6P2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(sc(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC" 6P2 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(sc(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC" # 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 6P2 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole" 6P2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[3-[1-(4-methoxyphenyl)cyclopropyl]-1~{H}-pyrazol-5-yl]-2,4-dimethyl-1,3-thiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6P2 "Create component" 2016-05-17 EBI 6P2 "Initial release" 2016-09-07 RCSB #