data_CV8 # _chem_comp.id CV8 _chem_comp.name "2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-06 _chem_comp.pdbx_modified_date 2018-05-11 _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 390.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV8 _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 6F6U _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 CV8 C10 C1 C 0 1 N N N -0.176 92.814 150.631 7.042 1.648 1.103 C10 CV8 1 CV8 C13 C2 C 0 1 N N N -0.329 94.943 150.204 5.739 2.026 -0.924 C13 CV8 2 CV8 C15 C3 C 0 1 N N N -3.363 94.992 155.211 5.144 -4.280 -0.104 C15 CV8 3 CV8 C17 C4 C 0 1 Y N N -0.346 97.997 154.544 1.878 -1.836 -0.148 C17 CV8 4 CV8 C20 C5 C 0 1 N N N 5.278 96.879 146.729 -6.961 -2.731 0.277 C20 CV8 5 CV8 C21 C6 C 0 1 N N N 3.440 99.430 144.660 -8.597 1.803 0.472 C21 CV8 6 CV8 C01 C7 C 0 1 N N R 2.536 98.991 145.806 -7.320 0.969 0.594 C01 CV8 7 CV8 C02 C8 C 0 1 N N N 2.429 100.074 146.907 -6.294 1.449 -0.439 C02 CV8 8 CV8 N01 N1 N 0 1 N N N 3.260 99.757 148.061 -5.155 0.517 -0.429 N01 CV8 9 CV8 C03 C9 C 0 1 N N N 2.833 100.090 149.322 -3.890 0.969 -0.321 C03 CV8 10 CV8 C04 C10 C 0 1 N N N 3.708 99.729 150.527 -2.740 -0.005 -0.314 C04 CV8 11 CV8 O01 O1 O 0 1 N N N 3.244 99.704 151.944 -1.510 0.712 -0.191 O01 CV8 12 CV8 N02 N2 N 0 1 N N N 2.330 98.696 152.250 -0.361 -0.116 -0.174 N02 CV8 13 CV8 C05 C11 C 0 1 N N N 1.484 98.896 153.135 0.815 0.413 -0.067 C05 CV8 14 CV8 C06 C12 C 0 1 Y N N 0.452 97.834 153.497 2.013 -0.449 -0.049 C06 CV8 15 CV8 C07 C13 C 0 1 Y N N 0.331 96.726 152.760 3.283 0.120 0.067 C07 CV8 16 CV8 C08 C14 C 0 1 Y N N -0.591 95.744 153.052 4.401 -0.692 0.084 C08 CV8 17 CV8 O02 O2 O 0 1 N N N -0.789 94.541 152.322 5.640 -0.141 0.197 O02 CV8 18 CV8 C09 C15 C 0 1 N N N 0.010 94.276 151.206 5.705 1.269 0.419 C09 CV8 19 CV8 C11 C16 C 0 1 N N N -1.083 92.932 149.740 7.212 3.139 0.718 C11 CV8 20 CV8 C12 C17 C 0 1 N N N -1.646 94.328 149.751 6.696 3.216 -0.734 C12 CV8 21 CV8 C14 C18 C 0 1 Y N N -1.413 95.926 154.152 4.260 -2.075 -0.015 C14 CV8 22 CV8 O03 O3 O 0 1 N N N -2.332 94.924 154.416 5.361 -2.872 0.001 O03 CV8 23 CV8 C16 C19 C 0 1 Y N N -1.280 97.044 154.886 2.998 -2.640 -0.130 C16 CV8 24 CV8 O04 O4 O 0 1 N N N 1.799 100.667 149.673 -3.677 2.160 -0.231 O04 CV8 25 CV8 C18 C20 C 0 1 N N N 4.488 99.057 147.710 -5.438 -0.923 -0.540 C18 CV8 26 CV8 C19 C21 C 0 1 N N S 4.076 97.653 147.257 -6.506 -1.287 0.497 C19 CV8 27 CV8 O05 O5 O 0 1 N N N 3.044 97.698 146.239 -7.624 -0.407 0.352 O05 CV8 28 CV8 H09 H1 H 0 1 N N N -0.498 92.123 151.424 6.969 1.535 2.185 H09 CV8 29 CV8 H10 H2 H 0 1 N N N 0.761 92.450 150.185 7.862 1.049 0.708 H10 CV8 30 CV8 H16 H3 H 0 1 N N N 0.429 94.862 149.411 6.108 1.372 -1.713 H16 CV8 31 CV8 H15 H4 H 0 1 N N N -0.468 96.001 150.472 4.741 2.386 -1.175 H15 CV8 32 CV8 H17 H5 H 0 1 N N N -3.896 94.030 155.204 4.637 -4.500 -1.044 H17 CV8 33 CV8 H18 H6 H 0 1 N N N -3.024 95.216 156.233 6.102 -4.799 -0.078 H18 CV8 34 CV8 H19 H7 H 0 1 N N N -4.040 95.788 154.867 4.526 -4.616 0.729 H19 CV8 35 CV8 H21 H8 H 0 1 N N N -0.262 98.894 155.140 0.897 -2.278 -0.233 H21 CV8 36 CV8 H25 H9 H 0 1 N N N 6.061 96.845 147.501 -6.108 -3.401 0.384 H25 CV8 37 CV8 H26 H10 H 0 1 N N N 4.971 95.854 146.473 -7.720 -2.990 1.015 H26 CV8 38 CV8 H24 H11 H 0 1 N N N 5.670 97.379 145.831 -7.379 -2.832 -0.725 H24 CV8 39 CV8 H28 H12 H 0 1 N N N 3.107 100.409 144.284 -9.328 1.458 1.203 H28 CV8 40 CV8 H29 H13 H 0 1 N N N 4.476 99.509 145.020 -8.365 2.852 0.656 H29 CV8 41 CV8 H30 H14 H 0 1 N N N 3.389 98.689 143.849 -9.008 1.693 -0.532 H30 CV8 42 CV8 H27 H15 H 0 1 N N N 1.527 98.846 145.394 -6.908 1.080 1.597 H27 CV8 43 CV8 H02 H16 H 0 1 N N N 2.752 101.039 146.490 -6.749 1.462 -1.429 H02 CV8 44 CV8 H03 H17 H 0 1 N N N 1.381 100.148 147.233 -5.952 2.450 -0.178 H03 CV8 45 CV8 H04 H18 H 0 1 N N N 4.084 98.715 150.323 -2.848 -0.688 0.529 H04 CV8 46 CV8 H05 H19 H 0 1 N N N 4.546 100.442 150.505 -2.739 -0.573 -1.244 H05 CV8 47 CV8 H06 H20 H 0 1 N N N 1.479 99.840 153.659 0.921 1.485 0.009 H06 CV8 48 CV8 H07 H21 H 0 1 N N N 0.978 96.595 151.905 3.391 1.192 0.144 H07 CV8 49 CV8 H08 H22 H 0 1 N N N 1.072 94.403 151.461 4.860 1.600 1.023 H08 CV8 50 CV8 H11 H23 H 0 1 N N N -1.890 92.213 149.946 6.610 3.772 1.370 H11 CV8 51 CV8 H12 H24 H 0 1 N N N -0.650 92.723 148.751 8.262 3.428 0.766 H12 CV8 52 CV8 H13 H25 H 0 1 N N N -1.972 94.675 148.760 7.531 3.138 -1.431 H13 CV8 53 CV8 H14 H26 H 0 1 N N N -2.463 94.464 150.474 6.164 4.153 -0.892 H14 CV8 54 CV8 H20 H27 H 0 1 N N N -1.910 97.196 155.750 2.893 -3.712 -0.202 H20 CV8 55 CV8 H23 H28 H 0 1 N N N 5.152 98.994 148.584 -5.807 -1.148 -1.541 H23 CV8 56 CV8 H22 H29 H 0 1 N N N 5.005 99.583 146.894 -4.529 -1.492 -0.347 H22 CV8 57 CV8 H01 H30 H 0 1 N N N 3.687 97.116 148.135 -6.090 -1.185 1.500 H01 CV8 58 # 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 CV8 C21 C01 SING N N 1 CV8 C01 O05 SING N N 2 CV8 C01 C02 SING N N 3 CV8 O05 C19 SING N N 4 CV8 C20 C19 SING N N 5 CV8 C02 N01 SING N N 6 CV8 C19 C18 SING N N 7 CV8 C18 N01 SING N N 8 CV8 N01 C03 SING N N 9 CV8 C03 O04 DOUB N N 10 CV8 C03 C04 SING N N 11 CV8 C11 C12 SING N N 12 CV8 C11 C10 SING N N 13 CV8 C12 C13 SING N N 14 CV8 C13 C09 SING N N 15 CV8 C04 O01 SING N N 16 CV8 C10 C09 SING N N 17 CV8 C09 O02 SING N N 18 CV8 O01 N02 SING N N 19 CV8 N02 C05 DOUB N E 20 CV8 O02 C08 SING N N 21 CV8 C07 C08 DOUB Y N 22 CV8 C07 C06 SING Y N 23 CV8 C08 C14 SING Y N 24 CV8 C05 C06 SING N N 25 CV8 C06 C17 DOUB Y N 26 CV8 C14 O03 SING N N 27 CV8 C14 C16 DOUB Y N 28 CV8 O03 C15 SING N N 29 CV8 C17 C16 SING Y N 30 CV8 C10 H09 SING N N 31 CV8 C10 H10 SING N N 32 CV8 C13 H16 SING N N 33 CV8 C13 H15 SING N N 34 CV8 C15 H17 SING N N 35 CV8 C15 H18 SING N N 36 CV8 C15 H19 SING N N 37 CV8 C17 H21 SING N N 38 CV8 C20 H25 SING N N 39 CV8 C20 H26 SING N N 40 CV8 C20 H24 SING N N 41 CV8 C21 H28 SING N N 42 CV8 C21 H29 SING N N 43 CV8 C21 H30 SING N N 44 CV8 C01 H27 SING N N 45 CV8 C02 H02 SING N N 46 CV8 C02 H03 SING N N 47 CV8 C04 H04 SING N N 48 CV8 C04 H05 SING N N 49 CV8 C05 H06 SING N N 50 CV8 C07 H07 SING N N 51 CV8 C09 H08 SING N N 52 CV8 C11 H11 SING N N 53 CV8 C11 H12 SING N N 54 CV8 C12 H13 SING N N 55 CV8 C12 H14 SING N N 56 CV8 C16 H20 SING N N 57 CV8 C18 H23 SING N N 58 CV8 C18 H22 SING N N 59 CV8 C19 H01 SING N N 60 # 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 CV8 InChI InChI 1.03 "InChI=1S/C21H30N2O5/c1-15-12-23(13-16(2)27-15)21(24)14-26-22-11-17-8-9-19(25-3)20(10-17)28-18-6-4-5-7-18/h8-11,15-16,18H,4-7,12-14H2,1-3H3/b22-11+/t15-,16+" CV8 InChIKey InChI 1.03 JEXHQZPMUKFOIV-RULQDBOMSA-N CV8 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(/C=N/OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC3" CV8 SMILES CACTVS 3.385 "COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C)C2)cc1OC3CCCC3" CV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(C[C@@H](O1)C)C(=O)CO/N=C/c2ccc(c(c2)OC3CCCC3)OC" CV8 SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(CC(O1)C)C(=O)CON=Cc2ccc(c(c2)OC3CCCC3)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 CV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CV8 "Create component" 2017-12-06 EBI CV8 "Initial release" 2018-05-16 RCSB #