data_C2W # _chem_comp.id C2W _chem_comp.name "(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-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 2017-11-09 _chem_comp.pdbx_modified_date 2018-04-06 _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 C2W _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 6EXQ _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 C2W CL1 CL1 CL 0 0 N N N -10.505 -0.785 -0.985 -3.731 -3.359 -2.051 CLAE C2W 1 C2W CBA C1 C 0 1 Y N N -10.917 -0.756 0.757 -2.518 -2.843 -0.922 CBA C2W 2 C2W CD2 C2 C 0 1 Y N N -10.300 0.179 1.592 -1.234 -2.572 -1.361 CD2 C2W 3 C2W CG C3 C 0 1 Y N N -10.612 0.224 2.947 -0.268 -2.164 -0.460 CG C2W 4 C2W CB C4 C 0 1 N N N -10.032 1.175 3.786 1.113 -1.804 -0.945 CB C2W 5 C2W CD1 C5 C 0 1 Y N N -11.552 -0.662 3.482 -0.573 -2.059 0.884 CD1 C2W 6 C2W CAI C6 C 0 1 Y N N -12.172 -1.591 2.669 -1.853 -2.327 1.328 CAI C2W 7 C2W CBD C7 C 0 1 Y N N -11.857 -1.640 1.310 -2.836 -2.698 0.420 CBD C2W 8 C2W OAW O1 O 0 1 N N N -12.462 -2.548 0.477 -4.115 -2.886 0.846 OAW C2W 9 C2W CAO C8 C 0 1 N N N -13.846 -2.144 0.165 -4.819 -1.687 1.207 CAO C2W 10 C2W CAM C9 C 0 1 N N N -14.825 -2.506 1.324 -3.829 -0.519 1.170 CAM C2W 11 C2W CAN C10 C 0 1 N N N -16.053 -1.566 1.384 -4.589 0.799 1.018 CAN C2W 12 C2W CAP C11 C 0 1 N N N -15.689 -0.154 0.939 -3.689 1.822 0.319 CAP C2W 13 C2W OAX O2 O 0 1 N N N -15.664 0.733 2.079 -2.446 1.912 1.023 OAX C2W 14 C2W CBE C12 C 0 1 Y N N -15.449 2.054 1.723 -1.540 2.802 0.541 CBE C2W 15 C2W CAJ C13 C 0 1 Y N N -16.198 2.686 0.716 -1.870 4.148 0.475 CAJ C2W 16 C2W CAH C14 C 0 1 Y N N -15.956 4.019 0.382 -0.967 5.062 -0.027 CAH C2W 17 C2W CBC C15 C 0 1 Y N N -14.956 4.743 1.052 0.280 4.639 -0.473 CBC C2W 18 C2W OAV O3 O 0 1 N N N -14.678 6.062 0.770 1.161 5.544 -0.977 OAV C2W 19 C2W CAA C16 C 0 1 N N N -14.622 6.371 -0.649 0.739 6.908 -1.018 CAA C2W 20 C2W CAL C17 C 0 1 Y N N -14.220 4.110 2.053 0.628 3.303 -0.406 CAL C2W 21 C2W CBF C18 C 0 1 Y N N -14.442 2.777 2.404 -0.279 2.373 0.112 CBF C2W 22 C2W CAY C19 C 0 1 N N N -13.651 2.240 3.422 0.109 0.953 0.229 CAY C2W 23 C2W OAC O4 O 0 1 N N N -14.196 1.636 4.338 -0.607 0.159 0.809 OAC C2W 24 C2W N N1 N 0 1 N N N -12.235 2.415 3.398 1.291 0.550 -0.328 N C2W 25 C2W CA C20 C 0 1 N N S -11.227 1.956 4.425 1.740 -0.799 0.024 CA C2W 26 C2W C C21 C 0 1 N N N -10.816 3.078 5.157 3.242 -0.866 -0.083 C C2W 27 C2W O O5 O 0 1 N N N -10.997 4.190 4.664 3.840 -0.038 -0.737 O C2W 28 C2W NAU N2 N 0 1 N N N -10.288 2.834 6.395 3.920 -1.845 0.548 NAU C2W 29 C2W CBH C22 C 0 1 N N N -9.818 3.842 7.406 5.379 -1.910 0.444 CBH C2W 30 C2W CAF C23 C 0 1 N N N -8.412 3.573 7.970 6.069 -0.611 0.368 CAF C2W 31 C2W NAB N3 N 0 1 N N N -7.287 3.357 8.449 6.600 0.391 0.310 NAB C2W 32 C2W CAQ C24 C 0 1 N N N -10.875 4.191 8.457 5.981 -3.076 -0.343 CAQ C2W 33 C2W CAR C25 C 0 1 N N N -10.402 5.255 7.490 6.091 -3.045 1.183 CAR C2W 34 C2W H1 H1 H 0 1 N N N -9.577 0.870 1.184 -0.987 -2.678 -2.407 H1 C2W 35 C2W H2 H2 H 0 1 N N N -9.433 0.684 4.567 1.730 -2.702 -0.987 H2 C2W 36 C2W H3 H3 H 0 1 N N N -9.392 1.858 3.208 1.047 -1.359 -1.938 H3 C2W 37 C2W H4 H4 H 0 1 N N N -11.794 -0.620 4.534 0.191 -1.767 1.589 H4 C2W 38 C2W H5 H5 H 0 1 N N N -12.897 -2.276 3.083 -2.091 -2.244 2.379 H5 C2W 39 C2W H6 H6 H 0 1 N N N -13.872 -1.056 0.002 -5.626 -1.508 0.496 H6 C2W 40 C2W H7 H7 H 0 1 N N N -14.171 -2.660 -0.751 -5.229 -1.790 2.211 H7 C2W 41 C2W H8 H8 H 0 1 N N N -15.178 -3.537 1.177 -3.255 -0.502 2.096 H8 C2W 42 C2W H9 H9 H 0 1 N N N -14.282 -2.437 2.278 -3.151 -0.646 0.326 H9 C2W 43 C2W H10 H10 H 0 1 N N N -16.428 -1.531 2.418 -5.486 0.636 0.421 H10 C2W 44 C2W H11 H11 H 0 1 N N N -16.839 -1.959 0.722 -4.869 1.174 2.002 H11 C2W 45 C2W H12 H12 H 0 1 N N N -14.696 -0.166 0.465 -3.505 1.504 -0.707 H12 C2W 46 C2W H13 H13 H 0 1 N N N -16.436 0.204 0.216 -4.178 2.796 0.317 H13 C2W 47 C2W H14 H14 H 0 1 N N N -16.968 2.135 0.196 -2.838 4.481 0.817 H14 C2W 48 C2W H15 H15 H 0 1 N N N -16.539 4.495 -0.393 -1.230 6.108 -0.074 H15 C2W 49 C2W H16 H16 H 0 1 N N N -14.396 7.439 -0.784 1.533 7.523 -1.441 H16 C2W 50 C2W H17 H17 H 0 1 N N N -13.835 5.767 -1.125 -0.155 6.994 -1.637 H17 C2W 51 C2W H18 H18 H 0 1 N N N -15.592 6.140 -1.113 0.515 7.249 -0.007 H18 C2W 52 C2W H19 H19 H 0 1 N N N -13.455 4.668 2.573 1.597 2.978 -0.753 H19 C2W 53 C2W H20 H20 H 0 1 N N N -11.865 2.900 2.606 1.801 1.125 -0.920 H20 C2W 54 C2W H21 H21 H 0 1 N N N -11.740 1.257 5.102 1.436 -1.038 1.043 H21 C2W 55 C2W H22 H22 H 0 1 N N N -10.205 1.873 6.658 3.441 -2.507 1.071 H22 C2W 56 C2W H23 H23 H 0 1 N N N -11.893 3.782 8.369 5.290 -3.795 -0.783 H23 C2W 57 C2W H24 H24 H 0 1 N N N -10.594 4.251 9.519 6.886 -2.882 -0.917 H24 C2W 58 C2W H25 H25 H 0 1 N N N -9.778 6.086 7.850 7.069 -2.830 1.613 H25 C2W 59 C2W H26 H26 H 0 1 N N N -11.076 5.618 6.700 5.473 -3.744 1.747 H26 C2W 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 C2W CL1 CBA SING N N 1 C2W CAA OAV SING N N 2 C2W CAO OAW SING N N 3 C2W CAO CAM SING N N 4 C2W CAH CAJ DOUB Y N 5 C2W CAH CBC SING Y N 6 C2W OAW CBD SING N N 7 C2W CAJ CBE SING Y N 8 C2W CBA CBD DOUB Y N 9 C2W CBA CD2 SING Y N 10 C2W OAV CBC SING N N 11 C2W CAP CAN SING N N 12 C2W CAP OAX SING N N 13 C2W CBC CAL DOUB Y N 14 C2W CBD CAI SING Y N 15 C2W CAM CAN SING N N 16 C2W CD2 CG DOUB Y N 17 C2W CBE OAX SING N N 18 C2W CBE CBF DOUB Y N 19 C2W CAL CBF SING Y N 20 C2W CBF CAY SING N N 21 C2W CAI CD1 DOUB Y N 22 C2W CG CD1 SING Y N 23 C2W CG CB SING N N 24 C2W N CAY SING N N 25 C2W N CA SING N N 26 C2W CAY OAC DOUB N N 27 C2W CB CA SING N N 28 C2W CA C SING N N 29 C2W O C DOUB N N 30 C2W C NAU SING N N 31 C2W NAU CBH SING N N 32 C2W CBH CAR SING N N 33 C2W CBH CAF SING N N 34 C2W CBH CAQ SING N N 35 C2W CAR CAQ SING N N 36 C2W CAF NAB TRIP N N 37 C2W CD2 H1 SING N N 38 C2W CB H2 SING N N 39 C2W CB H3 SING N N 40 C2W CD1 H4 SING N N 41 C2W CAI H5 SING N N 42 C2W CAO H6 SING N N 43 C2W CAO H7 SING N N 44 C2W CAM H8 SING N N 45 C2W CAM H9 SING N N 46 C2W CAN H10 SING N N 47 C2W CAN H11 SING N N 48 C2W CAP H12 SING N N 49 C2W CAP H13 SING N N 50 C2W CAJ H14 SING N N 51 C2W CAH H15 SING N N 52 C2W CAA H16 SING N N 53 C2W CAA H17 SING N N 54 C2W CAA H18 SING N N 55 C2W CAL H19 SING N N 56 C2W N H20 SING N N 57 C2W CA H21 SING N N 58 C2W NAU H22 SING N N 59 C2W CAQ H23 SING N N 60 C2W CAQ H24 SING N N 61 C2W CAR H25 SING N N 62 C2W CAR H26 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 C2W InChI InChI 1.03 "InChI=1S/C25H26ClN3O5/c1-32-17-5-7-21-18(14-17)23(30)28-20(24(31)29-25(15-27)8-9-25)13-16-4-6-22(19(26)12-16)34-11-3-2-10-33-21/h4-7,12,14,20H,2-3,8-11,13H2,1H3,(H,28,30)(H,29,31)/t20-/m0/s1" C2W InChIKey InChI 1.03 QAEMDWMOUWWGNG-FQEVSTJZSA-N C2W SMILES_CANONICAL CACTVS 3.385 "COc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl" C2W SMILES CACTVS 3.385 "COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl" C2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#N" C2W SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#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 C2W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-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 C2W "Create component" 2017-11-09 EBI C2W "Initial release" 2018-04-11 RCSB #