data_8ZH # _chem_comp.id 8ZH _chem_comp.name "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 Cl N5 O2 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 469.987 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZH _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 5NJZ _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 8ZH CAV C1 C 0 1 N N N -93.011 -16.028 40.876 7.549 -1.284 1.212 CAV 8ZH 1 8ZH CAW C2 C 0 1 N N N -91.747 -15.387 40.325 8.198 -2.670 1.228 CAW 8ZH 2 8ZH NAX N1 N 0 1 N N N -90.546 -16.169 40.673 8.533 -3.071 -0.144 NAX 8ZH 3 8ZH CAY C3 C 0 1 N N N -90.797 -17.612 40.501 7.328 -3.166 -0.979 CAY 8ZH 4 8ZH CAZ C4 C 0 1 N N N -91.820 -18.110 41.519 6.654 -1.795 -1.061 CAZ 8ZH 5 8ZH CAU C5 C 0 1 N N N -92.598 -16.905 42.037 6.284 -1.328 0.350 CAU 8ZH 6 8ZH NAT N2 N 0 1 N N N -93.776 -17.301 42.822 5.691 0.010 0.282 NAT 8ZH 7 8ZH CAR C6 C 0 1 N N N -94.791 -18.069 42.401 4.373 0.151 0.038 CAR 8ZH 8 8ZH OAS O1 O 0 1 N N N -94.910 -18.572 41.283 3.677 -0.832 -0.128 OAS 8ZH 9 8ZH CAN C7 C 0 1 Y N N -95.769 -18.203 43.375 3.774 1.501 -0.030 CAN 8ZH 10 8ZH CAM C8 C 0 1 Y N N -97.113 -18.227 43.025 2.410 1.650 -0.278 CAM 8ZH 11 8ZH CAO C9 C 0 1 Y N N -95.375 -18.268 44.705 4.572 2.632 0.160 CAO 8ZH 12 8ZH CAP C10 C 0 1 Y N N -96.338 -18.374 45.693 4.010 3.891 0.096 CAP 8ZH 13 8ZH CAQ C11 C 0 1 Y N N -97.677 -18.404 45.334 2.659 4.038 -0.154 CAQ 8ZH 14 8ZH CAL C12 C 0 1 Y N N -98.092 -18.344 44.005 1.855 2.919 -0.340 CAL 8ZH 15 8ZH NAK N3 N 0 1 N N N -99.379 -18.355 43.595 0.488 3.074 -0.587 NAK 8ZH 16 8ZH CAJ C13 C 0 1 Y N N -100.416 -18.870 44.282 -0.393 2.070 -0.242 CAJ 8ZH 17 8ZH SBA S1 S 0 1 Y N N -100.436 -19.651 45.771 -2.057 2.057 -0.632 SBA 8ZH 18 8ZH NAI N4 N 0 1 Y N N -101.678 -18.842 43.811 -0.072 0.997 0.423 NAI 8ZH 19 8ZH CAH C14 C 0 1 Y N N -102.602 -19.410 44.630 -1.027 0.137 0.671 CAH 8ZH 20 8ZH CAG C15 C 0 1 Y N N -102.096 -19.922 45.766 -2.249 0.506 0.180 CAG 8ZH 21 8ZH CAE C16 C 0 1 N N N -102.758 -20.547 46.765 -3.493 -0.253 0.305 CAE 8ZH 22 8ZH OAF O2 O 0 1 N N N -102.150 -20.838 47.795 -3.498 -1.320 0.891 OAF 8ZH 23 8ZH NAD N5 N 0 1 N N N -104.073 -20.839 46.582 -4.633 0.228 -0.229 NAD 8ZH 24 8ZH CAC C17 C 0 1 Y N N -104.767 -21.447 47.587 -5.843 -0.438 -0.011 CAC 8ZH 25 8ZH CBB C18 C 0 1 Y N N -104.989 -22.831 47.565 -5.947 -1.798 -0.276 CBB 8ZH 26 8ZH CL CL1 CL 0 0 N N N -104.393 -23.849 46.299 -4.574 -2.674 -0.878 CL 8ZH 27 8ZH CBC C19 C 0 1 Y N N -105.708 -23.429 48.599 -7.144 -2.454 -0.059 CBC 8ZH 28 8ZH CBD C20 C 0 1 Y N N -106.211 -22.667 49.648 -8.238 -1.757 0.421 CBD 8ZH 29 8ZH CBE C21 C 0 1 Y N N -105.996 -21.289 49.658 -8.138 -0.403 0.685 CBE 8ZH 30 8ZH CAB C22 C 0 1 Y N N -105.278 -20.672 48.634 -6.942 0.257 0.476 CAB 8ZH 31 8ZH CAA C23 C 0 1 N N N -105.086 -19.287 48.687 -6.833 1.731 0.770 CAA 8ZH 32 8ZH H1 H1 H 0 1 N N N -93.709 -15.250 41.221 7.286 -0.993 2.229 H1 8ZH 33 8ZH H2 H2 H 0 1 N N N -93.495 -16.636 40.098 8.248 -0.559 0.795 H2 8ZH 34 8ZH H3 H3 H 0 1 N N N -91.648 -14.375 40.744 9.106 -2.639 1.829 H3 8ZH 35 8ZH H4 H4 H 0 1 N N N -91.827 -15.324 39.230 7.502 -3.391 1.658 H4 8ZH 36 8ZH H5 H5 H 0 1 N N N -89.791 -15.894 40.078 9.206 -2.440 -0.551 H5 8ZH 37 8ZH H7 H7 H 0 1 N N N -91.181 -17.793 39.486 7.605 -3.495 -1.980 H7 8ZH 38 8ZH H8 H8 H 0 1 N N N -89.854 -18.161 40.639 6.637 -3.885 -0.539 H8 8ZH 39 8ZH H9 H9 H 0 1 N N N -92.509 -18.820 41.038 7.339 -1.079 -1.514 H9 8ZH 40 8ZH H10 H10 H 0 1 N N N -91.304 -18.607 42.353 5.751 -1.869 -1.668 H10 8ZH 41 8ZH H11 H11 H 0 1 N N N -91.926 -16.321 42.683 5.569 -2.023 0.788 H11 8ZH 42 8ZH H12 H12 H 0 1 N N N -93.825 -16.964 43.762 6.246 0.794 0.414 H12 8ZH 43 8ZH H13 H13 H 0 1 N N N -97.399 -18.154 41.986 1.787 0.779 -0.421 H13 8ZH 44 8ZH H14 H14 H 0 1 N N N -94.327 -18.236 44.966 5.628 2.520 0.356 H14 8ZH 45 8ZH H15 H15 H 0 1 N N N -96.050 -18.433 46.732 4.629 4.764 0.243 H15 8ZH 46 8ZH H16 H16 H 0 1 N N N -98.424 -18.476 46.111 2.225 5.026 -0.202 H16 8ZH 47 8ZH H17 H17 H 0 1 N N N -99.579 -17.945 42.705 0.159 3.887 -1.002 H17 8ZH 48 8ZH H18 H18 H 0 1 N N N -103.654 -19.447 44.389 -0.865 -0.782 1.214 H18 8ZH 49 8ZH H19 H19 H 0 1 N N N -104.527 -20.611 45.720 -4.614 1.037 -0.765 H19 8ZH 50 8ZH H20 H20 H 0 1 N N N -105.876 -24.496 48.585 -7.226 -3.511 -0.265 H20 8ZH 51 8ZH H21 H21 H 0 1 N N N -106.763 -23.138 50.448 -9.173 -2.270 0.590 H21 8ZH 52 8ZH H22 H22 H 0 1 N N N -106.390 -20.693 50.468 -8.994 0.139 1.059 H22 8ZH 53 8ZH H23 H23 H 0 1 N N N -105.914 -18.781 48.169 -7.097 2.300 -0.121 H23 8ZH 54 8ZH H24 H24 H 0 1 N N N -105.057 -18.961 49.737 -7.512 1.991 1.582 H24 8ZH 55 8ZH H25 H25 H 0 1 N N N -104.135 -19.030 48.197 -5.810 1.968 1.062 H25 8ZH 56 # 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 8ZH CAW NAX SING N N 1 8ZH CAW CAV SING N N 2 8ZH CAY NAX SING N N 3 8ZH CAY CAZ SING N N 4 8ZH CAV CAU SING N N 5 8ZH OAS CAR DOUB N N 6 8ZH CAZ CAU SING N N 7 8ZH CAU NAT SING N N 8 8ZH CAR NAT SING N N 9 8ZH CAR CAN SING N N 10 8ZH CAM CAN DOUB Y N 11 8ZH CAM CAL SING Y N 12 8ZH CAN CAO SING Y N 13 8ZH NAK CAL SING N N 14 8ZH NAK CAJ SING N N 15 8ZH NAI CAJ DOUB Y N 16 8ZH NAI CAH SING Y N 17 8ZH CAL CAQ DOUB Y N 18 8ZH CAJ SBA SING Y N 19 8ZH CAH CAG DOUB Y N 20 8ZH CAO CAP DOUB Y N 21 8ZH CAQ CAP SING Y N 22 8ZH CAG SBA SING Y N 23 8ZH CAG CAE SING N N 24 8ZH CL CBB SING N N 25 8ZH NAD CAE SING N N 26 8ZH NAD CAC SING N N 27 8ZH CAE OAF DOUB N N 28 8ZH CBB CAC DOUB Y N 29 8ZH CBB CBC SING Y N 30 8ZH CAC CAB SING Y N 31 8ZH CBC CBD DOUB Y N 32 8ZH CAB CAA SING N N 33 8ZH CAB CBE DOUB Y N 34 8ZH CBD CBE SING Y N 35 8ZH CAV H1 SING N N 36 8ZH CAV H2 SING N N 37 8ZH CAW H3 SING N N 38 8ZH CAW H4 SING N N 39 8ZH NAX H5 SING N N 40 8ZH CAY H7 SING N N 41 8ZH CAY H8 SING N N 42 8ZH CAZ H9 SING N N 43 8ZH CAZ H10 SING N N 44 8ZH CAU H11 SING N N 45 8ZH NAT H12 SING N N 46 8ZH CAM H13 SING N N 47 8ZH CAO H14 SING N N 48 8ZH CAP H15 SING N N 49 8ZH CAQ H16 SING N N 50 8ZH NAK H17 SING N N 51 8ZH CAH H18 SING N N 52 8ZH NAD H19 SING N N 53 8ZH CBC H20 SING N N 54 8ZH CBD H21 SING N N 55 8ZH CBE H22 SING N N 56 8ZH CAA H23 SING N N 57 8ZH CAA H24 SING N N 58 8ZH CAA H25 SING N N 59 # 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 8ZH InChI InChI 1.03 "InChI=1S/C23H24ClN5O2S/c1-14-4-2-7-18(24)20(14)29-22(31)19-13-26-23(32-19)28-17-6-3-5-15(12-17)21(30)27-16-8-10-25-11-9-16/h2-7,12-13,16,25H,8-11H2,1H3,(H,26,28)(H,27,30)(H,29,31)" 8ZH InChIKey InChI 1.03 CCCAUTZOBQTZLJ-UHFFFAOYSA-N 8ZH SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CCNCC4)nc2" 8ZH SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CCNCC4)nc2" 8ZH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4)Cl" 8ZH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4)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 8ZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-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 8ZH "Create component" 2017-03-31 EBI 8ZH "Initial release" 2017-06-07 RCSB #