data_1TC # _chem_comp.id 1TC _chem_comp.name "N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-2-methyl-1,3-oxazole-5-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-24 _chem_comp.pdbx_modified_date 2016-01-08 _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 483.944 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TC _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 5ADT _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 1TC CAZ CAZ C 0 1 N N N 4.820 -4.663 26.648 9.006 -2.706 -0.765 CAZ 1TC 1 1TC CAY CAY C 0 1 Y N N 4.298 -4.136 25.290 8.186 -1.451 -0.609 CAY 1TC 2 1TC OBA OBA O 0 1 Y N N 4.881 -3.144 24.617 6.853 -1.401 -0.529 OBA 1TC 3 1TC NAX NAX N 0 1 Y N N 3.230 -4.580 24.633 8.667 -0.239 -0.525 NAX 1TC 4 1TC CAW CAW C 0 1 Y N N 3.134 -3.827 23.521 7.653 0.623 -0.393 CAW 1TC 5 1TC CAV CAV C 0 1 Y N N 4.146 -2.957 23.491 6.497 -0.102 -0.394 CAV 1TC 6 1TC CAT CAT C 0 1 N N N 4.426 -2.022 22.548 5.134 0.424 -0.271 CAT 1TC 7 1TC OAU OAU O 0 1 N N N 3.699 -1.847 21.568 4.952 1.622 -0.155 OAU 1TC 8 1TC NAS NAS N 0 1 N N N 5.465 -1.251 22.880 4.082 -0.419 -0.285 NAS 1TC 9 1TC CAR CAR C 0 1 Y N N 6.030 -0.304 22.128 2.796 0.067 -0.061 CAR 1TC 10 1TC CAQ CAQ C 0 1 Y N N 6.755 0.706 22.746 2.601 1.137 0.807 CAQ 1TC 11 1TC CAO CAO C 0 1 Y N N 7.431 1.705 22.027 1.330 1.620 1.031 CAO 1TC 12 1TC CLA CLA CL 0 0 N N N 8.313 3.027 22.974 1.085 2.955 2.113 CLA 1TC 13 1TC CBB CBB C 0 1 Y N N 6.027 -0.322 20.762 1.711 -0.514 -0.710 CBB 1TC 14 1TC CBC CBC C 0 1 Y N N 6.699 0.662 20.040 0.439 -0.036 -0.493 CBC 1TC 15 1TC CAN CAN C 0 1 Y N N 7.410 1.706 20.620 0.237 1.034 0.383 CAN 1TC 16 1TC CAL CAL C 0 1 N N N 8.093 2.617 19.750 -1.126 1.549 0.619 CAL 1TC 17 1TC OAM OAM O 0 1 N N N 7.928 2.603 18.527 -1.300 2.483 1.377 OAM 1TC 18 1TC NAK NAK N 0 1 N N N 9.148 3.289 20.233 -2.177 0.983 -0.006 NAK 1TC 19 1TC CAJ CAJ C 0 1 N N N 9.985 4.071 19.350 -3.530 1.494 0.229 CAJ 1TC 20 1TC CAI CAI C 0 1 N N N 10.833 5.123 20.110 -4.543 0.607 -0.498 CAI 1TC 21 1TC CBD CBD C 0 1 N N N 9.857 6.105 20.779 -4.300 0.682 -2.008 CBD 1TC 22 1TC CBE CBE C 0 1 N N N 10.219 7.541 20.423 -4.532 2.118 -2.484 CBE 1TC 23 1TC OBF OBF O 0 1 N N N 11.643 7.772 20.464 -5.861 2.522 -2.144 OBF 1TC 24 1TC CBG CBG C 0 1 N N N 12.275 7.173 19.341 -6.131 2.517 -0.741 CBG 1TC 25 1TC CBH CBH C 0 1 N N N 11.645 5.793 18.995 -5.963 1.097 -0.195 CBH 1TC 26 1TC CAF CAF C 0 1 Y N N 11.661 4.378 21.095 -4.390 -0.818 -0.033 CAF 1TC 27 1TC CAE CAE C 0 1 Y N N 11.449 4.385 22.507 -4.667 -1.149 1.281 CAE 1TC 28 1TC CAD CAD C 0 1 Y N N 12.219 3.648 23.422 -4.527 -2.455 1.710 CAD 1TC 29 1TC CAC CAC C 0 1 Y N N 13.265 2.835 22.934 -4.109 -3.434 0.821 CAC 1TC 30 1TC OAB OAB O 0 1 N N N 14.119 2.087 23.697 -3.971 -4.720 1.241 OAB 1TC 31 1TC CAA CAA C 0 1 N N N 13.976 2.085 25.163 -3.536 -5.675 0.271 CAA 1TC 32 1TC CAH CAH C 0 1 Y N N 13.485 2.827 21.559 -3.832 -3.100 -0.496 CAH 1TC 33 1TC CAG CAG C 0 1 Y N N 12.715 3.558 20.666 -3.978 -1.794 -0.922 CAG 1TC 34 1TC HAZ1 HAZ1 H 0 0 N N N 5.716 -4.097 26.942 9.145 -2.919 -1.825 HAZ1 1TC 35 1TC HAZ2 HAZ2 H 0 0 N N N 4.040 -4.538 27.414 9.978 -2.566 -0.292 HAZ2 1TC 36 1TC HAZ3 HAZ3 H 0 0 N N N 5.074 -5.729 26.554 8.487 -3.540 -0.292 HAZ3 1TC 37 1TC HAW HAW H 0 1 N N N 2.361 -3.913 22.772 7.734 1.696 -0.300 HAW 1TC 38 1TC HAS HAS H 0 1 N N N 5.861 -1.399 23.786 4.221 -1.365 -0.451 HAS 1TC 39 1TC HAQ HAQ H 0 1 N N N 6.801 0.724 23.825 3.445 1.588 1.307 HAQ 1TC 40 1TC HBB HBB H 0 1 N N N 5.500 -1.105 20.238 1.868 -1.342 -1.387 HBB 1TC 41 1TC HBC HBC H 0 1 N N N 6.665 0.610 18.962 -0.402 -0.488 -0.998 HBC 1TC 42 1TC HAK HAK H 0 1 N N N 9.357 3.249 21.210 -2.039 0.238 -0.611 HAK 1TC 43 1TC HAJ1 HAJ1 H 0 0 N N N 10.664 3.391 18.814 -3.741 1.486 1.298 HAJ1 1TC 44 1TC HAJ2 HAJ2 H 0 0 N N N 9.342 4.593 18.626 -3.604 2.514 -0.149 HAJ2 1TC 45 1TC HBD1 HBD1 H 0 0 N N N 8.835 5.893 20.432 -3.274 0.388 -2.227 HBD1 1TC 46 1TC HBD2 HBD2 H 0 0 N N N 9.908 5.979 21.871 -4.990 0.012 -2.522 HBD2 1TC 47 1TC HBH1 HBH1 H 0 0 N N N 12.462 5.111 18.718 -6.686 0.435 -0.672 HBH1 1TC 48 1TC HBH2 HBH2 H 0 0 N N N 10.978 5.935 18.132 -6.126 1.099 0.882 HBH2 1TC 49 1TC HBE1 HBE1 H 0 0 N N N 9.855 7.757 19.408 -3.816 2.782 -2.000 HBE1 1TC 50 1TC HBE2 HBE2 H 0 0 N N N 9.730 8.217 21.140 -4.403 2.169 -3.565 HBE2 1TC 51 1TC HBG1 HBG1 H 0 0 N N N 12.169 7.841 18.474 -5.435 3.186 -0.234 HBG1 1TC 52 1TC HBG2 HBG2 H 0 0 N N N 13.342 7.031 19.566 -7.153 2.855 -0.567 HBG2 1TC 53 1TC HAE HAE H 0 1 N N N 10.647 4.995 22.896 -4.993 -0.386 1.972 HAE 1TC 54 1TC HAG HAG H 0 1 N N N 12.933 3.494 19.610 -3.767 -1.534 -1.948 HAG 1TC 55 1TC HAD HAD H 0 1 N N N 12.014 3.702 24.481 -4.743 -2.713 2.736 HAD 1TC 56 1TC HAH HAH H 0 1 N N N 14.292 2.224 21.170 -3.506 -3.861 -1.190 HAH 1TC 57 1TC HAA1 HAA1 H 0 0 N N N 14.743 1.433 25.606 -4.251 -5.711 -0.550 HAA1 1TC 58 1TC HAA2 HAA2 H 0 0 N N N 14.101 3.109 25.545 -2.557 -5.385 -0.111 HAA2 1TC 59 1TC HAA3 HAA3 H 0 0 N N N 12.977 1.712 25.433 -3.467 -6.659 0.736 HAA3 1TC 60 # 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 1TC CAZ CAY SING N N 1 1TC CAY OBA SING Y N 2 1TC CAY NAX DOUB Y N 3 1TC OBA CAV SING Y N 4 1TC NAX CAW SING Y N 5 1TC CAW CAV DOUB Y N 6 1TC CAV CAT SING N N 7 1TC CAT OAU DOUB N N 8 1TC CAT NAS SING N N 9 1TC NAS CAR SING N N 10 1TC CAR CAQ SING Y N 11 1TC CAR CBB DOUB Y N 12 1TC CAQ CAO DOUB Y N 13 1TC CAO CLA SING N N 14 1TC CAO CAN SING Y N 15 1TC CBB CBC SING Y N 16 1TC CBC CAN DOUB Y N 17 1TC CAN CAL SING N N 18 1TC CAL OAM DOUB N N 19 1TC CAL NAK SING N N 20 1TC NAK CAJ SING N N 21 1TC CAJ CAI SING N N 22 1TC CAI CBD SING N N 23 1TC CAI CBH SING N N 24 1TC CAI CAF SING N N 25 1TC CBD CBE SING N N 26 1TC CBE OBF SING N N 27 1TC OBF CBG SING N N 28 1TC CBG CBH SING N N 29 1TC CAF CAE SING Y N 30 1TC CAF CAG DOUB Y N 31 1TC CAE CAD DOUB Y N 32 1TC CAD CAC SING Y N 33 1TC CAC OAB SING N N 34 1TC CAC CAH DOUB Y N 35 1TC OAB CAA SING N N 36 1TC CAH CAG SING Y N 37 1TC CAZ HAZ1 SING N N 38 1TC CAZ HAZ2 SING N N 39 1TC CAZ HAZ3 SING N N 40 1TC CAW HAW SING N N 41 1TC NAS HAS SING N N 42 1TC CAQ HAQ SING N N 43 1TC CBB HBB SING N N 44 1TC CBC HBC SING N N 45 1TC NAK HAK SING N N 46 1TC CAJ HAJ1 SING N N 47 1TC CAJ HAJ2 SING N N 48 1TC CBD HBD1 SING N N 49 1TC CBD HBD2 SING N N 50 1TC CBH HBH1 SING N N 51 1TC CBH HBH2 SING N N 52 1TC CBE HBE1 SING N N 53 1TC CBE HBE2 SING N N 54 1TC CBG HBG1 SING N N 55 1TC CBG HBG2 SING N N 56 1TC CAE HAE SING N N 57 1TC CAG HAG SING N N 58 1TC CAD HAD SING N N 59 1TC CAH HAH SING N N 60 1TC CAA HAA1 SING N N 61 1TC CAA HAA2 SING N N 62 1TC CAA HAA3 SING N N 63 # 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 1TC InChI InChI 1.03 "InChI=1S/C25H26ClN3O5/c1-16-27-14-22(34-16)24(31)29-18-5-8-20(21(26)13-18)23(30)28-15-25(9-11-33-12-10-25)17-3-6-19(32-2)7-4-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,28,30)(H,29,31)" 1TC InChIKey InChI 1.03 WOVOBLGUSQNZJX-UHFFFAOYSA-N 1TC SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)nc4)cc3Cl" 1TC SMILES CACTVS 3.385 "COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)nc4)cc3Cl" 1TC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ncc(o1)C(=O)Nc2ccc(c(c2)Cl)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC" 1TC SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ncc(o1)C(=O)Nc2ccc(c(c2)Cl)C(=O)NCC3(CCOCC3)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 1TC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-2-methyl-1,3-oxazole-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 1TC "Create component" 2015-08-24 EBI 1TC "Initial release" 2016-01-13 RCSB #