data_ICL # _chem_comp.id ICL _chem_comp.name "[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 Cl N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 354.829 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ICL _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 1INC _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 ICL C1 C1 C 0 1 N N N -8.996 23.067 37.932 1.482 -0.821 3.672 C1 ICL 1 ICL O1 O1 O 0 1 N N N -8.363 22.012 38.061 2.053 -0.971 4.732 O1 ICL 2 ICL C2 C2 C 0 1 Y N N -10.133 23.211 37.154 0.090 -0.360 3.649 C2 ICL 3 ICL C3 C3 C 0 1 Y N N -11.132 24.091 37.609 -0.584 -0.091 4.847 C3 ICL 4 ICL CL CL CL 0 0 N N N -10.824 25.084 38.899 0.222 -0.310 6.368 CL ICL 5 ICL C4 C4 C 0 1 Y N N -12.370 24.094 36.959 -1.893 0.340 4.816 C4 ICL 6 ICL C5 C5 C 0 1 Y N N -12.575 23.298 35.816 -2.543 0.517 3.605 C5 ICL 7 ICL C6 C6 C 0 1 Y N N -11.562 22.468 35.327 -1.890 0.263 2.415 C6 ICL 8 ICL C7 C7 C 0 1 Y N N -10.341 22.404 35.991 -0.573 -0.172 2.423 C7 ICL 9 ICL N1 N1 N 0 1 N N N -9.356 21.746 35.284 0.086 -0.428 1.225 N1 ICL 10 ICL C8 C8 C 0 1 N N N -8.101 22.241 35.124 -0.235 0.268 0.117 C8 ICL 11 ICL O2 O2 O 0 1 N N N -7.773 23.401 35.446 -1.165 1.046 0.138 O2 ICL 12 ICL C9 C9 C 0 1 N N S -7.134 21.545 34.184 0.560 0.079 -1.148 C9 ICL 13 ICL C10 C10 C 0 1 N N N -6.200 20.724 35.108 1.810 0.960 -1.101 C10 ICL 14 ICL C11 C11 C 0 1 N N N -4.722 20.907 34.741 2.689 0.665 -2.318 C11 ICL 15 ICL C12 C12 C 0 1 N N N -6.638 19.257 35.159 1.396 2.433 -1.116 C12 ICL 16 ICL N2 N2 N 0 1 N N N -6.352 22.608 33.458 -0.260 0.457 -2.302 N2 ICL 17 ICL C13 C13 C 0 1 N N N -6.641 23.084 32.217 -0.066 -0.143 -3.492 C13 ICL 18 ICL O3 O3 O 0 1 N N N -7.549 22.660 31.470 0.789 -0.998 -3.609 O3 ICL 19 ICL O4 O4 O 0 1 N N N -5.801 24.086 31.955 -0.820 0.204 -4.552 O4 ICL 20 ICL C14 C14 C 0 1 N N N -5.930 24.815 30.655 -0.611 -0.443 -5.835 C14 ICL 21 ICL C15 C15 C 0 1 N N N -7.365 25.383 30.496 -1.590 0.130 -6.861 C15 ICL 22 ICL C16 C16 C 0 1 N N N -5.573 23.932 29.439 0.823 -0.193 -6.305 C16 ICL 23 ICL C17 C17 C 0 1 N N N -4.911 25.971 30.710 -0.846 -1.947 -5.691 C17 ICL 24 ICL H1 H1 H 0 1 N N N -8.542 23.886 38.515 1.999 -1.026 2.746 H1 ICL 25 ICL H4 H4 H 0 1 N N N -13.186 24.725 37.348 -2.414 0.543 5.740 H4 ICL 26 ICL H5 H5 H 0 1 N N N -13.546 23.325 35.294 -3.568 0.857 3.592 H5 ICL 27 ICL H6 H6 H 0 1 N N N -11.725 21.864 34.418 -2.405 0.404 1.477 H6 ICL 28 ICL HN1 HN1 H 0 1 N N N -9.567 20.844 34.856 0.777 -1.108 1.187 HN1 ICL 29 ICL H9 H9 H 0 1 N N N -7.632 20.892 33.429 0.856 -0.965 -1.239 H9 ICL 30 ICL H10 H10 H 0 1 N N N -6.296 21.122 36.144 2.369 0.749 -0.189 H10 ICL 31 ICL H111 1H11 H 0 0 N N N -4.049 20.316 35.406 3.579 1.293 -2.284 H111 ICL 32 ICL H112 2H11 H 0 0 N N N -4.539 20.669 33.667 2.983 -0.383 -2.307 H112 ICL 33 ICL H113 3H11 H 0 0 N N N -4.437 21.985 34.733 2.130 0.876 -3.229 H113 ICL 34 ICL H121 1H12 H 0 0 N N N -5.965 18.666 35.824 0.752 2.621 -1.975 H121 ICL 35 ICL H122 2H12 H 0 0 N N N -7.707 19.155 35.458 0.857 2.669 -0.198 H122 ICL 36 ICL H123 3H12 H 0 0 N N N -6.705 18.810 34.139 2.286 3.060 -1.185 H123 ICL 37 ICL HN2 HN2 H 0 1 N N N -5.527 23.059 33.854 -0.942 1.140 -2.208 HN2 ICL 38 ICL H151 1H15 H 0 0 N N N -7.461 25.926 29.527 -1.433 -0.355 -7.824 H151 ICL 39 ICL H152 2H15 H 0 0 N N N -8.140 24.589 30.606 -2.612 -0.046 -6.527 H152 ICL 40 ICL H153 3H15 H 0 0 N N N -7.657 26.021 31.361 -1.422 1.202 -6.964 H153 ICL 41 ICL H161 1H16 H 0 0 N N N -5.669 24.475 28.470 0.991 0.878 -6.407 H161 ICL 42 ICL H162 2H16 H 0 0 N N N -4.555 23.489 29.550 1.521 -0.602 -5.574 H162 ICL 43 ICL H163 3H16 H 0 0 N N N -6.177 22.994 29.433 0.980 -0.679 -7.268 H163 ICL 44 ICL H171 1H17 H 0 0 N N N -5.007 26.514 29.741 -1.868 -2.125 -5.357 H171 ICL 45 ICL H172 2H17 H 0 0 N N N -5.033 26.628 31.602 -0.690 -2.433 -6.654 H172 ICL 46 ICL H173 3H17 H 0 0 N N N -3.870 25.635 30.929 -0.149 -2.356 -4.960 H173 ICL 47 # 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 ICL C1 O1 DOUB N N 1 ICL C1 C2 SING N N 2 ICL C1 H1 SING N N 3 ICL C2 C3 DOUB Y N 4 ICL C2 C7 SING Y N 5 ICL C3 CL SING N N 6 ICL C3 C4 SING Y N 7 ICL C4 C5 DOUB Y N 8 ICL C4 H4 SING N N 9 ICL C5 C6 SING Y N 10 ICL C5 H5 SING N N 11 ICL C6 C7 DOUB Y N 12 ICL C6 H6 SING N N 13 ICL C7 N1 SING N N 14 ICL N1 C8 SING N N 15 ICL N1 HN1 SING N N 16 ICL C8 O2 DOUB N N 17 ICL C8 C9 SING N N 18 ICL C9 C10 SING N N 19 ICL C9 N2 SING N N 20 ICL C9 H9 SING N N 21 ICL C10 C11 SING N N 22 ICL C10 C12 SING N N 23 ICL C10 H10 SING N N 24 ICL C11 H111 SING N N 25 ICL C11 H112 SING N N 26 ICL C11 H113 SING N N 27 ICL C12 H121 SING N N 28 ICL C12 H122 SING N N 29 ICL C12 H123 SING N N 30 ICL N2 C13 SING N N 31 ICL N2 HN2 SING N N 32 ICL C13 O3 DOUB N N 33 ICL C13 O4 SING N N 34 ICL O4 C14 SING N N 35 ICL C14 C15 SING N N 36 ICL C14 C16 SING N N 37 ICL C14 C17 SING N N 38 ICL C15 H151 SING N N 39 ICL C15 H152 SING N N 40 ICL C15 H153 SING N N 41 ICL C16 H161 SING N N 42 ICL C16 H162 SING N N 43 ICL C16 H163 SING N N 44 ICL C17 H171 SING N N 45 ICL C17 H172 SING N N 46 ICL C17 H173 SING N N 47 # 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 ICL SMILES ACDLabs 10.04 "O=Cc1c(cccc1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C" ICL SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O" ICL SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O" ICL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C" ICL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C" ICL InChI InChI 1.03 "InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1" ICL InChIKey InChI 1.03 GBHYPZDGTWSQFR-AWEZNQCLSA-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 ICL "SYSTEMATIC NAME" ACDLabs 10.04 "tert-butyl {(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl}carbamate" ICL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[(2S)-1-[(3-chloro-2-methanoyl-phenyl)amino]-3-methyl-1-oxo-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ICL "Create component" 1999-07-08 RCSB ICL "Modify descriptor" 2011-06-04 RCSB #