data_PMW # _chem_comp.id PMW _chem_comp.name "methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-26 _chem_comp.pdbx_modified_date 2023-09-18 _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 442.962 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMW _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 6YTM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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 PMW C13 C1 C 0 1 N N N 6.227 -12.269 -14.865 -3.229 3.587 -1.143 C13 PMW 1 PMW C17 C2 C 0 1 Y N N 5.245 -16.685 -12.921 -0.487 1.847 2.468 C17 PMW 2 PMW C20 C3 C 0 1 N N N 3.011 -17.959 -12.970 1.571 0.463 2.276 C20 PMW 3 PMW C21 C4 C 0 1 Y N N 3.776 -16.041 -14.694 -0.230 0.766 0.423 C21 PMW 4 PMW C02 C5 C 0 1 N N N 2.745 -17.225 -19.359 -1.182 -2.959 0.231 C02 PMW 5 PMW C04 C6 C 0 1 N N N 0.527 -17.802 -20.076 -0.013 -4.441 1.686 C04 PMW 6 PMW C05 C7 C 0 1 N N R 3.476 -15.916 -19.187 -1.928 -1.683 -0.064 C05 PMW 7 PMW C06 C8 C 0 1 N N N 4.802 -15.987 -20.006 -3.432 -1.962 -0.077 C06 PMW 8 PMW C07 C9 C 0 1 N N N 6.002 -16.715 -19.353 -3.885 -2.381 1.323 C07 PMW 9 PMW C08 C10 C 0 1 N N S 3.705 -15.717 -17.671 -1.497 -1.145 -1.430 C08 PMW 10 PMW C09 C11 C 0 1 Y N N 4.448 -14.449 -17.322 -2.240 0.128 -1.727 C09 PMW 11 PMW C12 C12 C 0 1 Y N N 5.550 -12.950 -16.008 -2.977 2.169 -1.588 C12 PMW 12 PMW C18 C13 C 0 1 N N N 5.946 -17.287 -11.719 -0.187 2.295 3.875 C18 PMW 13 PMW C19 C14 C 0 1 Y N N 4.020 -16.904 -13.496 0.281 1.042 1.754 C19 PMW 14 PMW C15 C15 C 0 1 Y N N 4.779 -15.202 -14.972 -1.437 1.393 0.199 C15 PMW 15 PMW C22 C16 C 0 1 N N N 2.509 -16.059 -15.508 0.487 -0.061 -0.569 C22 PMW 16 PMW C23 C17 C 0 1 Y N N 1.205 -15.834 -14.791 1.964 0.046 -0.593 C23 PMW 17 PMW C24 C18 C 0 1 Y N N 0.009 -16.400 -15.264 2.740 -1.059 -0.943 C24 PMW 18 PMW C25 C19 C 0 1 Y N N -1.201 -16.202 -14.568 4.115 -0.954 -0.965 C25 PMW 19 PMW C26 C20 C 0 1 Y N N -1.186 -15.451 -13.389 4.726 0.245 -0.638 C26 PMW 20 PMW C28 C21 C 0 1 Y N N -0.032 -14.886 -12.888 3.960 1.345 -0.288 C28 PMW 21 PMW C29 C22 C 0 1 Y N N 1.151 -15.102 -13.606 2.584 1.253 -0.270 C29 PMW 22 PMW N10 N1 N 0 1 Y N N 4.727 -13.380 -18.087 -3.045 0.370 -2.721 N10 PMW 23 PMW N11 N2 N 0 1 Y N N 5.398 -12.480 -17.292 -3.483 1.579 -2.642 N11 PMW 24 PMW N14 N3 N 0 1 Y N N 4.932 -14.235 -16.028 -2.181 1.259 -0.976 N14 PMW 25 PMW N30 N4 N 0 1 N N N 2.537 -15.747 -16.785 -0.058 -0.870 -1.418 N30 PMW 26 PMW O01 O1 O 0 1 N N N 2.910 -18.123 -18.515 -0.924 -3.729 -0.663 O01 PMW 27 PMW O03 O2 O 0 1 N N N 1.896 -17.480 -20.370 -0.804 -3.239 1.488 O03 PMW 28 PMW S16 S1 S 0 1 Y N N 6.112 -15.405 -13.816 -1.908 2.316 1.554 S16 PMW 29 PMW CL1 CL1 CL 0 0 N N N -2.680 -15.196 -12.476 6.457 0.370 -0.666 CL1 PMW 30 PMW H1 H1 H 0 1 N N N 6.610 -11.292 -15.194 -4.088 3.609 -0.473 H1 PMW 31 PMW H2 H2 H 0 1 N N N 5.507 -12.123 -14.046 -2.351 3.965 -0.621 H2 PMW 32 PMW H3 H3 H 0 1 N N N 7.063 -12.890 -14.511 -3.431 4.210 -2.014 H3 PMW 33 PMW H4 H4 H 0 1 N N N 3.200 -18.925 -13.461 2.389 1.154 2.070 H4 PMW 34 PMW H5 H5 H 0 1 N N N 3.131 -18.071 -11.882 1.490 0.305 3.351 H5 PMW 35 PMW H6 H6 H 0 1 N N N 1.986 -17.629 -13.193 1.768 -0.489 1.783 H6 PMW 36 PMW H7 H7 H 0 1 N N N -0.018 -17.979 -21.015 0.292 -4.507 2.730 H7 PMW 37 PMW H8 H8 H 0 1 N N N 0.489 -18.708 -19.453 -0.609 -5.315 1.425 H8 PMW 38 PMW H9 H9 H 0 1 N N N 0.062 -16.965 -19.534 0.872 -4.402 1.051 H9 PMW 39 PMW H10 H10 H 0 1 N N N 2.858 -15.091 -19.572 -1.702 -0.944 0.705 H10 PMW 40 PMW H11 H11 H 0 1 N N N 5.117 -14.954 -20.216 -3.966 -1.061 -0.378 H11 PMW 41 PMW H12 H12 H 0 1 N N N 4.579 -16.501 -20.952 -3.646 -2.765 -0.784 H12 PMW 42 PMW H13 H13 H 0 1 N N N 6.863 -16.689 -20.037 -4.957 -2.580 1.313 H13 PMW 43 PMW H14 H14 H 0 1 N N N 6.267 -16.213 -18.411 -3.351 -3.282 1.623 H14 PMW 44 PMW H15 H15 H 0 1 N N N 5.729 -17.760 -19.147 -3.671 -1.579 2.029 H15 PMW 45 PMW H16 H16 H 0 1 N N N 4.356 -16.546 -17.358 -1.719 -1.885 -2.200 H16 PMW 46 PMW H17 H17 H 0 1 N N N 6.928 -16.809 -11.589 0.396 3.216 3.846 H17 PMW 47 PMW H18 H18 H 0 1 N N N 5.336 -17.122 -10.818 -1.121 2.473 4.407 H18 PMW 48 PMW H19 H19 H 0 1 N N N 6.082 -18.367 -11.877 0.383 1.521 4.389 H19 PMW 49 PMW H21 H21 H 0 1 N N N 0.017 -16.991 -16.168 2.265 -1.995 -1.198 H21 PMW 50 PMW H22 H22 H 0 1 N N N -2.124 -16.623 -14.939 4.717 -1.809 -1.236 H22 PMW 51 PMW H23 H23 H 0 1 N N N -0.040 -14.301 -11.980 4.442 2.278 -0.034 H23 PMW 52 PMW H24 H24 H 0 1 N N N 2.068 -14.680 -13.222 1.988 2.112 -0.002 H24 PMW 53 # 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 PMW O03 C04 SING N N 1 PMW O03 C02 SING N N 2 PMW C06 C07 SING N N 3 PMW C06 C05 SING N N 4 PMW C02 C05 SING N N 5 PMW C02 O01 DOUB N N 6 PMW C05 C08 SING N N 7 PMW N10 C09 DOUB Y N 8 PMW N10 N11 SING Y N 9 PMW C08 C09 SING N N 10 PMW C08 N30 SING N N 11 PMW C09 N14 SING Y N 12 PMW N11 C12 DOUB Y N 13 PMW N30 C22 DOUB N N 14 PMW N14 C12 SING Y N 15 PMW N14 C15 SING N N 16 PMW C12 C13 SING N N 17 PMW C22 C23 SING N N 18 PMW C22 C21 SING N N 19 PMW C24 C23 DOUB Y N 20 PMW C24 C25 SING Y N 21 PMW C15 C21 DOUB Y N 22 PMW C15 S16 SING Y N 23 PMW C23 C29 SING Y N 24 PMW C21 C19 SING Y N 25 PMW C25 C26 DOUB Y N 26 PMW S16 C17 SING Y N 27 PMW C29 C28 DOUB Y N 28 PMW C19 C20 SING N N 29 PMW C19 C17 DOUB Y N 30 PMW C26 C28 SING Y N 31 PMW C26 CL1 SING N N 32 PMW C17 C18 SING N N 33 PMW C13 H1 SING N N 34 PMW C13 H2 SING N N 35 PMW C13 H3 SING N N 36 PMW C20 H4 SING N N 37 PMW C20 H5 SING N N 38 PMW C20 H6 SING N N 39 PMW C04 H7 SING N N 40 PMW C04 H8 SING N N 41 PMW C04 H9 SING N N 42 PMW C05 H10 SING N N 43 PMW C06 H11 SING N N 44 PMW C06 H12 SING N N 45 PMW C07 H13 SING N N 46 PMW C07 H14 SING N N 47 PMW C07 H15 SING N N 48 PMW C08 H16 SING N N 49 PMW C18 H17 SING N N 50 PMW C18 H18 SING N N 51 PMW C18 H19 SING N N 52 PMW C24 H21 SING N N 53 PMW C25 H22 SING N N 54 PMW C28 H23 SING N N 55 PMW C29 H24 SING N N 56 # 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 PMW InChI InChI 1.06 "InChI=1S/C22H23ClN4O2S/c1-6-16(22(28)29-5)19-20-26-25-13(4)27(20)21-17(11(2)12(3)30-21)18(24-19)14-7-9-15(23)10-8-14/h7-10,16,19H,6H2,1-5H3/t16-,19+/m1/s1" PMW InChIKey InChI 1.06 WLKVOOMXHSBIOW-APWZRJJASA-N PMW SMILES_CANONICAL CACTVS 3.385 "CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC" PMW SMILES CACTVS 3.385 "CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC" PMW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H]([C@H]1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)Cl)C)C(=O)OC" PMW SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)Cl)C)C(=O)OC" # _pdbx_chem_comp_identifier.comp_id PMW _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 "methyl (2~{R})-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PMW "Create component" 2020-04-26 PDBE PMW "Initial release" 2020-05-27 RCSB PMW "Modify aromatic_flag" 2023-09-18 PDBE #