data_NM8 # _chem_comp.id NM8 _chem_comp.name "6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H29 F3 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(Z)-6-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-1-naphthamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-25 _chem_comp.pdbx_modified_date 2021-03-13 _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 634.668 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NM8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3QF9 _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 NM8 CAA CAA C 0 1 Y N N -22.209 39.991 -1.958 -0.857 0.124 -0.329 CAA NM8 1 NM8 CAB CAB C 0 1 Y N N -21.587 39.395 -3.073 -1.068 -1.262 -0.361 CAB NM8 2 NM8 CAC CAC C 0 1 Y N N -20.582 38.414 -2.811 -2.386 -1.776 -0.285 CAC NM8 3 NM8 CAD CAD C 0 1 Y N N -20.224 38.045 -1.488 -3.468 -0.889 -0.178 CAD NM8 4 NM8 CAE CAE C 0 1 Y N N -20.885 38.624 -0.398 -3.228 0.477 -0.149 CAE NM8 5 NM8 CAF CAF C 0 1 Y N N -21.835 39.637 -0.640 -1.914 0.972 -0.226 CAF NM8 6 NM8 CAG CAG C 0 1 Y N N -20.508 38.371 0.917 -4.360 1.417 -0.037 CAG NM8 7 NM8 CAH CAH C 0 1 Y N N -20.871 39.072 2.015 -4.264 2.790 -0.002 CAH NM8 8 NM8 CAI CAI C 0 1 Y N N -20.203 38.609 3.061 -5.564 3.288 0.108 CAI NM8 9 NM8 CAJ CAJ C 0 1 Y N N -19.404 37.644 2.580 -6.410 2.194 0.136 CAJ NM8 10 NM8 OAK OAK O 0 1 Y N N -19.537 37.467 1.244 -5.659 1.077 0.042 OAK NM8 11 NM8 CAL CAL C 0 1 N N N -18.514 36.936 3.351 -7.817 2.238 0.240 CAL NM8 12 NM8 CAM CAM C 0 1 N N N -17.809 35.913 2.787 -8.537 1.078 0.258 CAM NM8 13 NM8 CAN CAN C 0 1 N N N -16.741 35.265 3.434 -9.944 0.930 0.356 CAN NM8 14 NM8 NAO NAO N 0 1 N N N -16.214 34.269 2.697 -10.403 -0.310 0.352 NAO NM8 15 NM8 CAP CAP C 0 1 N N N -16.815 34.138 1.502 -9.533 -1.325 0.257 CAP NM8 16 NM8 SAQ SAQ S 0 1 N N N -18.061 35.289 1.193 -7.925 -0.584 0.154 SAQ NM8 17 NM8 OAR OAR O 0 1 N N N -16.336 35.562 4.569 -10.688 1.891 0.441 OAR NM8 18 NM8 OAS OAS O 0 1 N N N -16.479 33.321 0.671 -9.793 -2.513 0.239 OAS NM8 19 NM8 CAT CAT C 0 1 Y N N -21.924 39.748 -4.424 0.020 -2.164 -0.469 CAT NM8 20 NM8 CAU CAU C 0 1 Y N N -21.251 39.086 -5.467 -0.229 -3.529 -0.498 CAU NM8 21 NM8 CAV CAV C 0 1 Y N N -20.269 38.119 -5.210 -1.529 -4.014 -0.423 CAV NM8 22 NM8 CAW CAW C 0 1 Y N N -19.936 37.781 -3.885 -2.592 -3.168 -0.319 CAW NM8 23 NM8 CAX CAX C 0 1 N N N -22.988 40.837 -4.831 1.402 -1.657 -0.550 CAX NM8 24 NM8 OAY OAY O 0 1 N N N -23.981 41.092 -4.127 1.608 -0.462 -0.635 OAY NM8 25 NM8 NAZ NAZ N 0 1 N N N -22.676 41.567 -5.946 2.438 -2.519 -0.530 NAZ NM8 26 NM8 HAA HAA H 0 1 N N N -22.983 40.729 -2.112 0.147 0.518 -0.382 HAA NM8 27 NM8 HAD HAD H 0 1 N N N -19.442 37.318 -1.322 -4.478 -1.266 -0.120 HAD NM8 28 NM8 HAF HAF H 0 1 N N N -22.285 40.152 0.196 -1.742 2.038 -0.197 HAF NM8 29 NM8 HAH HAH H 0 1 N N N -21.589 39.878 2.036 -3.355 3.372 -0.051 HAH NM8 30 NM8 HAI HAI H 0 1 N N N -20.284 38.939 4.086 -5.854 4.327 0.160 HAI NM8 31 NM8 HAL HAL H 0 1 N N N -18.374 37.187 4.392 -8.324 3.189 0.306 HAL NM8 32 NM8 HNAO HNAO H 0 0 N N N -15.459 33.690 3.005 -11.355 -0.482 0.416 HNAO NM8 33 NM8 HAU HAU H 0 1 N N N -21.497 39.329 -6.490 0.596 -4.221 -0.580 HAU NM8 34 NM8 HAV HAV H 0 1 N N N -19.766 37.632 -6.032 -1.699 -5.080 -0.447 HAV NM8 35 NM8 HAW HAW H 0 1 N N N -19.181 37.032 -3.694 -3.594 -3.566 -0.262 HAW NM8 36 NM8 HNAZ HNAZ H 0 0 N N N -22.832 41.767 -6.913 2.274 -3.475 -0.528 HNAZ NM8 37 NM8 C20 C20 C 0 1 Y N N ? ? ? 4.076 -0.881 -1.211 C20 NM8 38 NM8 C21 C21 C 0 1 Y N N ? ? ? 3.750 -2.035 -0.510 C21 NM8 39 NM8 C22 C22 C 0 1 Y N N ? ? ? 4.729 -2.707 0.209 C22 NM8 40 NM8 C23 C23 C 0 1 Y N N ? ? ? 6.024 -2.227 0.227 C23 NM8 41 NM8 C24 C24 C 0 1 Y N N ? ? ? 6.346 -1.077 -0.472 C24 NM8 42 NM8 C25 C25 C 0 1 Y N N ? ? ? 5.373 -0.405 -1.189 C25 NM8 43 NM8 C26 C26 C 0 1 N N N ? ? ? 7.087 -2.955 1.007 C26 NM8 44 NM8 F1 F1 F 0 1 N N N ? ? ? 6.526 -4.078 1.624 F1 NM8 45 NM8 F2 F2 F 0 1 N N N ? ? ? 8.108 -3.361 0.140 F2 NM8 46 NM8 F3 F3 F 0 1 N N N ? ? ? 7.616 -2.103 1.983 F3 NM8 47 NM8 C27 C27 C 0 1 N N N ? ? ? 5.728 0.847 -1.949 C27 NM8 48 NM8 N3 N3 N 0 1 N N N ? ? ? 5.545 2.016 -1.078 N3 NM8 49 NM8 C28 C28 C 0 1 N N N ? ? ? 6.102 3.226 -1.698 C28 NM8 50 NM8 C29 C29 C 0 1 N N N ? ? ? 6.139 1.785 0.246 C29 NM8 51 NM8 C30 C30 C 0 1 N N N ? ? ? 5.859 2.991 1.145 C30 NM8 52 NM8 N4 N4 N 0 1 N N N ? ? ? 6.416 4.201 0.526 N4 NM8 53 NM8 C31 C31 C 0 1 N N N ? ? ? 5.822 4.432 -0.799 C31 NM8 54 NM8 C32 C32 C 0 1 N N N ? ? ? 6.233 5.370 1.396 C32 NM8 55 NM8 C33 C33 C 0 1 N N N ? ? ? 7.036 6.549 0.842 C33 NM8 56 NM8 H12 H12 H 0 1 N N N ? ? ? 3.318 -0.358 -1.775 H12 NM8 57 NM8 H13 H13 H 0 1 N N N ? ? ? 4.479 -3.605 0.755 H13 NM8 58 NM8 H14 H14 H 0 1 N N N ? ? ? 7.359 -0.703 -0.456 H14 NM8 59 NM8 H15 H15 H 0 1 N N N ? ? ? 6.767 0.794 -2.272 H15 NM8 60 NM8 H16 H16 H 0 1 N N N ? ? ? 5.081 0.939 -2.821 H16 NM8 61 NM8 H17 H17 H 0 1 N N N ? ? ? 7.179 3.108 -1.823 H17 NM8 62 NM8 H18 H18 H 0 1 N N N ? ? ? 5.638 3.383 -2.672 H18 NM8 63 NM8 H19 H19 H 0 1 N N N ? ? ? 5.701 0.891 0.690 H19 NM8 64 NM8 H20 H20 H 0 1 N N N ? ? ? 7.216 1.650 0.143 H20 NM8 65 NM8 H21 H21 H 0 1 N N N ? ? ? 4.782 3.109 1.270 H21 NM8 66 NM8 H22 H22 H 0 1 N N N ? ? ? 6.323 2.834 2.119 H22 NM8 67 NM8 H23 H23 H 0 1 N N N ? ? ? 6.260 5.327 -1.242 H23 NM8 68 NM8 H24 H24 H 0 1 N N N ? ? ? 4.745 4.567 -0.696 H24 NM8 69 NM8 H25 H25 H 0 1 N N N ? ? ? 5.176 5.635 1.432 H25 NM8 70 NM8 H26 H26 H 0 1 N N N ? ? ? 6.583 5.133 2.401 H26 NM8 71 NM8 H27 H27 H 0 1 N N N ? ? ? 6.900 7.417 1.488 H27 NM8 72 NM8 H28 H28 H 0 1 N N N ? ? ? 8.092 6.285 0.806 H28 NM8 73 NM8 H29 H29 H 0 1 N N N ? ? ? 6.686 6.786 -0.163 H29 NM8 74 # # 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 NM8 CAA CAF SING Y N 1 NM8 CAA HAA SING N N 2 NM8 CAB CAA DOUB Y N 3 NM8 CAB CAC SING Y N 4 NM8 CAC CAD DOUB Y N 5 NM8 CAD CAE SING Y N 6 NM8 CAD HAD SING N N 7 NM8 CAE CAG SING Y N 8 NM8 CAF CAE DOUB Y N 9 NM8 CAF HAF SING N N 10 NM8 CAG OAK SING Y N 11 NM8 CAG CAH DOUB Y N 12 NM8 CAH CAI SING Y N 13 NM8 CAH HAH SING N N 14 NM8 CAI HAI SING N N 15 NM8 CAJ CAI DOUB Y N 16 NM8 CAJ CAL SING N N 17 NM8 OAK CAJ SING Y N 18 NM8 CAL HAL SING N N 19 NM8 CAM CAL DOUB N Z 20 NM8 CAM CAN SING N N 21 NM8 CAN OAR DOUB N N 22 NM8 NAO CAN SING N N 23 NM8 NAO HNAO SING N N 24 NM8 CAP NAO SING N N 25 NM8 SAQ CAM SING N N 26 NM8 SAQ CAP SING N N 27 NM8 OAS CAP DOUB N N 28 NM8 CAT CAB SING Y N 29 NM8 CAU CAT DOUB Y N 30 NM8 CAU CAV SING Y N 31 NM8 CAU HAU SING N N 32 NM8 CAV CAW DOUB Y N 33 NM8 CAV HAV SING N N 34 NM8 CAW CAC SING Y N 35 NM8 CAW HAW SING N N 36 NM8 CAX CAT SING N N 37 NM8 CAX OAY DOUB N N 38 NM8 NAZ CAX SING N N 39 NM8 NAZ HNAZ SING N N 40 NM8 C20 C21 SING Y N 41 NM8 C21 C22 DOUB Y N 42 NM8 C22 C23 SING Y N 43 NM8 C23 C24 DOUB Y N 44 NM8 C24 C25 SING Y N 45 NM8 C20 C25 DOUB Y N 46 NM8 NAZ C21 SING N N 47 NM8 C23 C26 SING N N 48 NM8 C26 F1 SING N N 49 NM8 C26 F2 SING N N 50 NM8 C26 F3 SING N N 51 NM8 C25 C27 SING N N 52 NM8 C27 N3 SING N N 53 NM8 N3 C28 SING N N 54 NM8 N3 C29 SING N N 55 NM8 C29 C30 SING N N 56 NM8 C30 N4 SING N N 57 NM8 N4 C31 SING N N 58 NM8 C31 C28 SING N N 59 NM8 N4 C32 SING N N 60 NM8 C32 C33 SING N N 61 NM8 C20 H12 SING N N 62 NM8 C22 H13 SING N N 63 NM8 C24 H14 SING N N 64 NM8 C27 H15 SING N N 65 NM8 C27 H16 SING N N 66 NM8 C28 H17 SING N N 67 NM8 C28 H18 SING N N 68 NM8 C29 H19 SING N N 69 NM8 C29 H20 SING N N 70 NM8 C30 H21 SING N N 71 NM8 C30 H22 SING N N 72 NM8 C31 H23 SING N N 73 NM8 C31 H24 SING N N 74 NM8 C32 H25 SING N N 75 NM8 C32 H26 SING N N 76 NM8 C33 H27 SING N N 77 NM8 C33 H28 SING N N 78 NM8 C33 H29 SING N N 79 # # 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 NM8 SMILES ACDLabs 12.01 "O=C1C(\SC(=O)N1)=C\c6oc(c5cc4cccc(C(=O)Nc2cc(cc(c2)CN3CCN(CC)CC3)C(F)(F)F)c4cc5)cc6" NM8 SMILES_CANONICAL CACTVS 3.370 "CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc34)c5oc(cc5)/C=C/6SC(=O)NC/6=O)cc(c2)C(F)(F)F" NM8 SMILES CACTVS 3.370 "CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc34)c5oc(cc5)C=C6SC(=O)NC6=O)cc(c2)C(F)(F)F" NM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3cccc4c3ccc(c4)c5ccc(o5)/C=C\6/C(=O)NC(=O)S6)C(F)(F)F" NM8 SMILES "OpenEye OEToolkits" 1.7.0 "CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3cccc4c3ccc(c4)c5ccc(o5)C=C6C(=O)NC(=O)S6)C(F)(F)F" NM8 InChI InChI 1.03 "InChI=1S/C33H29F3N4O4S/c1-2-39-10-12-40(13-11-39)19-20-14-23(33(34,35)36)17-24(15-20)37-30(41)27-5-3-4-21-16-22(6-8-26(21)27)28-9-7-25(44-28)18-29-31(42)38-32(43)45-29/h3-9,14-18H,2,10-13,19H2,1H3,(H,37,41)(H,38,42,43)/b29-18-" NM8 InChIKey InChI 1.03 QFKROKXEJOKXGQ-MIXAMLLLSA-N # # 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 NM8 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide" NM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]naphthalene-1-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 NM8 "Create component" 2011-01-25 RCSB NM8 "Modify aromatic_flag" 2011-06-04 RCSB NM8 "Modify descriptor" 2011-06-04 RCSB NM8 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NM8 _pdbx_chem_comp_synonyms.name "(Z)-6-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-1-naphthamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##