data_912 # _chem_comp.id 912 _chem_comp.name "(2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-31 _chem_comp.pdbx_modified_date 2017-06-02 _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 501.041 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 912 _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 5NK9 _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 912 CAS C1 C 0 1 N N N -80.102 -10.715 9.350 7.329 -1.228 0.970 CAS 912 1 912 CAT C2 C 0 1 N N N -78.835 -11.410 9.501 8.823 -1.015 0.715 CAT 912 2 912 CAU C3 C 0 1 N N N -78.703 -11.776 10.933 9.087 -1.005 -0.792 CAU 912 3 912 CAW C4 C 0 1 N N N -78.536 -10.529 11.752 8.652 -2.343 -1.394 CAW 912 4 912 OAV O1 O 0 1 N N N -77.545 -12.557 10.918 10.481 -0.807 -1.030 OAV 912 5 912 CAX C5 C 0 1 N N N -79.939 -12.474 11.529 8.291 0.129 -1.442 CAX 912 6 912 CAY C6 C 0 1 N N N -81.307 -11.940 10.970 6.798 -0.085 -1.187 CAY 912 7 912 CAR C7 C 0 1 N N N -81.022 -11.838 9.565 6.534 -0.094 0.320 CAR 912 8 912 NAQ N1 N 0 1 N N N -82.075 -11.683 8.602 5.104 -0.298 0.564 NAQ 912 9 912 CAP C8 C 0 1 N N N -83.159 -10.988 8.469 4.262 0.754 0.554 CAP 912 10 912 OAZ O2 O 0 1 N N N -83.685 -10.421 9.374 4.688 1.872 0.342 OAZ 912 11 912 CAO C9 C 0 1 Y N N -83.666 -11.048 7.169 2.818 0.548 0.800 CAO 912 12 912 CBA C10 C 0 1 Y N N -85.015 -11.105 6.877 1.946 1.634 0.790 CBA 912 13 912 CAN C11 C 0 1 Y N N -82.788 -11.077 6.115 2.325 -0.737 1.038 CAN 912 14 912 CAM C12 C 0 1 Y N N -83.185 -11.141 4.835 0.978 -0.932 1.268 CAM 912 15 912 CAL C13 C 0 1 Y N N -84.522 -11.197 4.609 0.108 0.141 1.265 CAL 912 16 912 CAK C14 C 0 1 Y N N -85.457 -11.177 5.563 0.587 1.431 1.023 CAK 912 17 912 NAJ N2 N 0 1 N N N -86.686 -11.206 5.132 -0.278 2.494 1.015 NAJ 912 18 912 CAI C15 C 0 1 N N N -87.684 -11.700 5.791 -1.424 2.403 0.381 CAI 912 19 912 SBB S1 S 0 1 N N N -87.700 -12.463 7.284 -1.993 0.984 -0.504 SBB 912 20 912 NAH N3 N 0 1 N N N -88.898 -11.656 5.350 -2.360 3.383 0.308 NAH 912 21 912 CAG C16 C 0 1 N N N -89.803 -12.186 6.165 -3.571 3.116 -0.434 CAG 912 22 912 CAF C17 C 0 1 N N R -89.368 -12.736 7.296 -3.579 1.704 -1.031 CAF 912 23 912 CAE C18 C 0 1 N N N -90.012 -13.368 8.348 -4.730 0.907 -0.473 CAE 912 24 912 OBC O3 O 0 1 N N N -89.402 -13.548 9.339 -5.183 1.179 0.619 OBC 912 25 912 NAD N4 N 0 1 N N N -91.283 -13.759 8.233 -5.256 -0.108 -1.187 NAD 912 26 912 CAC C19 C 0 1 Y N N -91.959 -14.385 9.239 -6.253 -0.914 -0.627 CAC 912 27 912 CAB C20 C 0 1 Y N N -92.487 -13.663 10.303 -5.906 -2.012 0.152 CAB 912 28 912 CLA CL1 CL 0 0 N N N -92.267 -11.986 10.439 -4.234 -2.384 0.432 CLAA 912 29 912 CBH C21 C 0 1 Y N N -93.188 -14.295 11.310 -6.894 -2.806 0.703 CBH 912 30 912 CBG C22 C 0 1 Y N N -93.407 -15.657 11.246 -8.226 -2.509 0.480 CBG 912 31 912 CBF C23 C 0 1 Y N N -92.911 -16.365 10.172 -8.574 -1.418 -0.295 CBF 912 32 912 CBD C24 C 0 1 Y N N -92.194 -15.756 9.167 -7.592 -0.617 -0.844 CBD 912 33 912 CBE C25 C 0 1 N N N -91.690 -16.553 8.129 -7.973 0.576 -1.682 CBE 912 34 912 H1 H1 H 0 1 N N N -80.231 -9.928 10.108 7.020 -2.181 0.541 H1 912 35 912 H2 H2 H 0 1 N N N -80.214 -10.279 8.346 7.141 -1.235 2.043 H2 912 36 912 H3 H3 H 0 1 N N N -78.826 -12.317 8.878 9.132 -0.062 1.144 H3 912 37 912 H4 H4 H 0 1 N N N -78.006 -10.751 9.202 9.389 -1.823 1.178 H4 912 38 912 H5 H5 H 0 1 N N N -78.438 -10.798 12.814 7.588 -2.495 -1.213 H5 912 39 912 H6 H6 H 0 1 N N N -77.633 -9.994 11.424 8.840 -2.336 -2.468 H6 912 40 912 H7 H7 H 0 1 N N N -79.415 -9.882 11.617 9.219 -3.151 -0.931 H7 912 41 912 H8 H8 H 0 1 N N N -77.353 -12.857 11.799 10.722 -0.789 -1.967 H8 912 42 912 H9 H9 H 0 1 N N N -79.870 -13.549 11.306 8.601 1.082 -1.013 H9 912 43 912 H10 H10 H 0 1 N N N -79.929 -12.324 12.619 8.479 0.135 -2.516 H10 912 44 912 H11 H11 H 0 1 N N N -82.125 -12.650 11.164 6.231 0.723 -1.650 H11 912 45 912 H12 H12 H 0 1 N N N -81.562 -10.960 11.400 6.488 -1.038 -1.616 H12 912 46 912 H13 H13 H 0 1 N N N -80.470 -12.748 9.287 6.843 0.859 0.749 H13 912 47 912 H14 H14 H 0 1 N N N -81.931 -12.279 7.812 4.763 -1.191 0.733 H14 912 48 912 H15 H15 H 0 1 N N N -85.735 -11.093 7.682 2.322 2.630 0.602 H15 912 49 912 H16 H16 H 0 1 N N N -81.729 -11.047 6.325 2.999 -1.581 1.041 H16 912 50 912 H17 H17 H 0 1 N N N -82.474 -11.148 4.022 0.602 -1.927 1.451 H17 912 51 912 H18 H18 H 0 1 N N N -84.854 -11.262 3.583 -0.945 -0.018 1.445 H18 912 52 912 H19 H19 H 0 1 N N N -89.137 -11.255 4.466 -2.220 4.239 0.743 H19 912 53 912 H20 H20 H 0 1 N N N -90.508 -11.387 6.438 -4.427 3.222 0.233 H20 912 54 912 H21 H21 H 0 1 N N N -89.224 -13.701 6.787 -3.636 1.747 -2.118 H21 912 55 912 H22 H22 H 0 1 N N N -91.761 -13.585 7.372 -4.943 -0.279 -2.089 H22 912 56 912 H23 H23 H 0 1 N N N -93.565 -13.725 12.147 -6.626 -3.659 1.308 H23 912 57 912 H24 H24 H 0 1 N N N -93.959 -16.160 12.026 -8.996 -3.131 0.911 H24 912 58 912 H25 H25 H 0 1 N N N -93.090 -17.429 10.118 -9.616 -1.189 -0.467 H25 912 59 912 H26 H26 H 0 1 N N N -90.690 -16.921 8.401 -8.060 0.274 -2.726 H26 912 60 912 H27 H27 H 0 1 N N N -92.363 -17.407 7.963 -8.929 0.972 -1.338 H27 912 61 912 H28 H28 H 0 1 N N N -91.622 -15.956 7.208 -7.207 1.345 -1.589 H28 912 62 912 H29 H29 H 0 1 N N N -90.335 -12.968 5.602 -3.661 3.844 -1.240 H29 912 63 # 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 912 CAS CAT SING N N 1 912 CAS CAR SING N N 2 912 CAT CAU SING N N 3 912 CAU CAW SING N N 4 912 CAU OAV SING N N 5 912 CAU CAX SING N N 6 912 CAX CAY SING N N 7 912 CAY CAR SING N N 8 912 CAR NAQ SING N N 9 912 NAQ CAP SING N N 10 912 CAP OAZ DOUB N N 11 912 CAP CAO SING N N 12 912 CAO CBA DOUB Y N 13 912 CAO CAN SING Y N 14 912 CBA CAK SING Y N 15 912 CAN CAM DOUB Y N 16 912 CAM CAL SING Y N 17 912 CAL CAK DOUB Y N 18 912 CAK NAJ SING N N 19 912 NAJ CAI DOUB N N 20 912 CAI SBB SING N N 21 912 CAI NAH SING N N 22 912 SBB CAF SING N N 23 912 NAH CAG SING N N 24 912 CAG CAF SING N N 25 912 CAF CAE SING N N 26 912 CAE OBC DOUB N N 27 912 CAE NAD SING N N 28 912 NAD CAC SING N N 29 912 CAC CAB DOUB Y N 30 912 CAC CBD SING Y N 31 912 CAB CLA SING N N 32 912 CAB CBH SING Y N 33 912 CBH CBG DOUB Y N 34 912 CBG CBF SING Y N 35 912 CBF CBD DOUB Y N 36 912 CBD CBE SING N N 37 912 CAS H1 SING N N 38 912 CAS H2 SING N N 39 912 CAT H3 SING N N 40 912 CAT H4 SING N N 41 912 CAW H5 SING N N 42 912 CAW H6 SING N N 43 912 CAW H7 SING N N 44 912 OAV H8 SING N N 45 912 CAX H9 SING N N 46 912 CAX H10 SING N N 47 912 CAY H11 SING N N 48 912 CAY H12 SING N N 49 912 CAR H13 SING N N 50 912 NAQ H14 SING N N 51 912 CBA H15 SING N N 52 912 CAN H16 SING N N 53 912 CAM H17 SING N N 54 912 CAL H18 SING N N 55 912 NAH H19 SING N N 56 912 CAG H20 SING N N 57 912 CAF H21 SING N N 58 912 NAD H22 SING N N 59 912 CBH H23 SING N N 60 912 CBG H24 SING N N 61 912 CBF H25 SING N N 62 912 CBE H26 SING N N 63 912 CBE H27 SING N N 64 912 CBE H28 SING N N 65 912 CAG H29 SING N N 66 # 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 912 InChI InChI 1.03 "InChI=1S/C25H29ClN4O3S/c1-15-5-3-8-19(26)21(15)30-23(32)20-14-27-24(34-20)29-18-7-4-6-16(13-18)22(31)28-17-9-11-25(2,33)12-10-17/h3-8,13,17,20,33H,9-12,14H2,1-2H3,(H,27,29)(H,28,31)(H,30,32)/t17-,20-,25-/m1/s1" 912 InChIKey InChI 1.03 NVYXPDJGZNQIHE-FLPMJASOSA-N 912 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)[C@H]2CNC(S2)=Nc3cccc(c3)C(=O)N[C@H]4CC[C@](C)(O)CC4" 912 SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)[CH]2CNC(S2)=Nc3cccc(c3)C(=O)N[CH]4CC[C](C)(O)CC4" 912 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)C2CN/C(=N/c3cccc(c3)C(=O)NC4CCC(CC4)(C)O)/S2)Cl" 912 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)C2CNC(=Nc3cccc(c3)C(=O)NC4CCC(CC4)(C)O)S2)Cl" # 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 912 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 912 "Create component" 2017-03-31 EBI 912 "Initial release" 2017-06-07 RCSB #