data_H20 # _chem_comp.id H20 _chem_comp.name "6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 319.826 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H20 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1TL3 _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 H20 CA CA C 0 1 N N N 1.747 -36.297 22.990 -1.853 -0.230 0.046 CA H20 1 H20 CB CB C 0 1 N N N 3.298 -36.220 23.422 -2.539 0.533 1.180 CB H20 2 H20 CC CC C 0 1 N N N 3.629 -35.017 24.291 -3.517 1.552 0.590 CC H20 3 H20 CD CD C 0 1 N N N 2.881 -35.116 25.588 -4.571 0.822 -0.244 CD H20 4 H20 CE CE C 0 1 N N N 1.381 -34.930 25.356 -3.884 0.058 -1.378 CE H20 5 H20 CF CF C 0 1 N N N 0.779 -35.916 24.269 -2.907 -0.959 -0.788 CF H20 6 H20 N1 N1 N 0 1 Y N N 0.708 -37.031 18.043 2.735 0.723 0.916 N1 H20 7 H20 C6 C6 C 0 1 Y N N 1.847 -37.693 18.482 2.038 0.372 2.010 C6 H20 8 H20 O2 O2 O 0 1 N N N 2.694 -38.080 17.657 2.502 0.615 3.112 O2 H20 9 H20 C5 C5 C 0 1 Y N N 2.049 -37.882 19.932 0.797 -0.277 1.921 C5 H20 10 H20 C4 C4 C 0 1 Y N N 1.108 -37.345 20.831 0.257 -0.560 0.699 C4 H20 11 H20 O4 O4 O 0 1 N N N 1.308 -37.473 22.257 -0.940 -1.181 0.598 O4 H20 12 H20 C2 C2 C 0 1 Y N N -0.218 -36.554 18.921 2.249 0.468 -0.350 C2 H20 13 H20 C3 C3 C 0 1 Y N N -0.030 -36.704 20.329 1.009 -0.175 -0.502 C3 H20 14 H20 C7 C7 C 0 1 Y N N -1.081 -36.293 21.184 0.511 -0.436 -1.781 C7 H20 15 H20 C8 C8 C 0 1 Y N N -2.268 -35.764 20.670 1.242 -0.060 -2.886 C8 H20 16 H20 C9 C9 C 0 1 Y N N -2.441 -35.623 19.296 2.468 0.574 -2.735 C9 H20 17 H20 C10 C10 C 0 1 Y N N -1.409 -36.019 18.415 2.971 0.839 -1.480 C10 H20 18 H20 CL CL CL 0 0 N N N -3.492 -35.284 21.715 0.628 -0.383 -4.478 CL H20 19 H20 C11 C11 C 0 1 N N N 3.166 -38.860 20.343 0.056 -0.656 3.177 C11 H20 20 H20 C12 C12 C 0 1 N N N 4.529 -38.203 20.602 0.891 -1.655 3.980 C12 H20 21 H20 C13 C13 C 0 1 N N N 2.758 -39.962 21.356 -0.192 0.595 4.020 C13 H20 22 H20 HA HA H 0 1 N N N 1.640 -35.519 22.198 -1.309 0.470 -0.586 HA H20 23 H20 HB1 1HB H 0 1 N N N 3.959 -36.252 22.525 -3.083 -0.167 1.813 HB1 H20 24 H20 HB2 2HB H 0 1 N N N 3.616 -37.165 23.920 -1.788 1.053 1.775 HB2 H20 25 H20 HC1 1HC H 0 1 N N N 3.437 -34.052 23.766 -2.973 2.253 -0.042 HC1 H20 26 H20 HC2 2HC H 0 1 N N N 4.727 -34.898 24.446 -4.006 2.096 1.398 HC2 H20 27 H20 HD1 1HD H 0 1 N N N 3.275 -34.403 26.349 -5.267 1.548 -0.665 HD1 H20 28 H20 HD2 2HD H 0 1 N N N 3.103 -36.069 26.123 -5.115 0.121 0.388 HD2 H20 29 H20 HE1 1HE H 0 1 N N N 1.151 -33.870 25.097 -3.340 0.759 -2.011 HE1 H20 30 H20 HE2 2HE H 0 1 N N N 0.821 -35.013 26.316 -4.636 -0.461 -1.973 HE2 H20 31 H20 HF1 1HF H 0 1 N N N 0.433 -36.852 24.766 -2.418 -1.504 -1.596 HF1 H20 32 H20 HF2 2HF H 0 1 N N N -0.190 -35.511 23.895 -3.451 -1.660 -0.155 HF2 H20 33 H20 HN1 HN1 H 0 1 N N N 0.547 -36.891 17.046 3.591 1.166 1.018 HN1 H20 34 H20 H7 H7 H 0 1 N N N -0.972 -36.387 22.278 -0.441 -0.931 -1.902 H7 H20 35 H20 H9 H9 H 0 1 N N N -3.385 -35.202 18.910 3.032 0.864 -3.609 H9 H20 36 H20 H10 H10 H 0 1 N N N -1.534 -35.910 17.325 3.926 1.333 -1.373 H10 H20 37 H20 H11 H11 H 0 1 N N N 3.334 -39.451 19.413 -0.898 -1.112 2.912 H11 H20 38 H20 H121 1H12 H 0 0 N N N 4.429 -37.389 21.358 0.376 -1.895 4.910 H121 H20 39 H20 H122 2H12 H 0 0 N N N 5.338 -38.911 20.900 1.030 -2.565 3.397 H122 H20 40 H20 H123 3H12 H 0 0 N N N 4.845 -37.605 19.716 1.863 -1.217 4.206 H123 H20 41 H20 H131 1H13 H 0 0 N N N 1.880 -40.529 20.967 0.761 1.050 4.286 H131 H20 42 H20 H132 2H13 H 0 0 N N N 3.567 -40.670 21.654 -0.788 1.306 3.448 H132 H20 43 H20 H133 3H13 H 0 0 N N N 2.308 -39.496 22.264 -0.729 0.320 4.929 H133 H20 44 # 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 H20 CA CB SING N N 1 H20 CA CF SING N N 2 H20 CA O4 SING N N 3 H20 CA HA SING N N 4 H20 CB CC SING N N 5 H20 CB HB1 SING N N 6 H20 CB HB2 SING N N 7 H20 CC CD SING N N 8 H20 CC HC1 SING N N 9 H20 CC HC2 SING N N 10 H20 CD CE SING N N 11 H20 CD HD1 SING N N 12 H20 CD HD2 SING N N 13 H20 CE CF SING N N 14 H20 CE HE1 SING N N 15 H20 CE HE2 SING N N 16 H20 CF HF1 SING N N 17 H20 CF HF2 SING N N 18 H20 N1 C6 SING Y N 19 H20 N1 C2 SING Y N 20 H20 N1 HN1 SING N N 21 H20 C6 O2 DOUB N N 22 H20 C6 C5 SING Y N 23 H20 C5 C4 DOUB Y N 24 H20 C5 C11 SING N N 25 H20 C4 O4 SING N N 26 H20 C4 C3 SING Y N 27 H20 C2 C3 SING Y N 28 H20 C2 C10 DOUB Y N 29 H20 C3 C7 DOUB Y N 30 H20 C7 C8 SING Y N 31 H20 C7 H7 SING N N 32 H20 C8 C9 DOUB Y N 33 H20 C8 CL SING N N 34 H20 C9 C10 SING Y N 35 H20 C9 H9 SING N N 36 H20 C10 H10 SING N N 37 H20 C11 C12 SING N N 38 H20 C11 C13 SING N N 39 H20 C11 H11 SING N N 40 H20 C12 H121 SING N N 41 H20 C12 H122 SING N N 42 H20 C12 H123 SING N N 43 H20 C13 H131 SING N N 44 H20 C13 H132 SING N N 45 H20 C13 H133 SING N N 46 # 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 H20 SMILES ACDLabs 10.04 "Clc3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)C(C)C)c3" H20 SMILES_CANONICAL CACTVS 3.341 "CC(C)C1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O" H20 SMILES CACTVS 3.341 "CC(C)C1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O" H20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3" H20 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3" H20 InChI InChI 1.03 "InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)" H20 InChIKey InChI 1.03 OQCFORGSZJSAEL-UHFFFAOYSA-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 H20 "SYSTEMATIC NAME" ACDLabs 10.04 "6-chloro-4-(cyclohexyloxy)-3-(1-methylethyl)quinolin-2(1H)-one" H20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-chloro-4-cyclohexyloxy-3-propan-2-yl-1H-quinolin-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H20 "Create component" 2004-07-22 RCSB H20 "Modify descriptor" 2011-06-04 RCSB #