data_CT1 # _chem_comp.id CT1 _chem_comp.name "(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H27 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-02 _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 305.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CT1 _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 2AUX _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 CT1 C1 C1 C 0 1 N N N 13.329 60.221 73.616 -4.138 3.797 -0.322 C1 CT1 1 CT1 C2 C2 C 0 1 N N N 12.976 61.713 73.670 -4.539 2.329 -0.484 C2 CT1 2 CT1 C3 C3 C 0 1 N N N 13.117 62.238 75.141 -3.439 1.434 0.092 C3 CT1 3 CT1 C4 C4 C 0 1 N N N 14.518 62.872 75.334 -3.840 -0.033 -0.070 C4 CT1 4 CT1 O7 O7 O 0 1 N N N 16.832 63.610 76.465 -2.550 -3.176 -0.171 O7 CT1 5 CT1 N8 N8 N 0 1 N N N 13.509 65.018 75.941 -1.518 -0.771 -0.285 N8 CT1 6 CT1 C9 C9 C 0 1 N N N 12.635 65.568 76.795 -0.317 -1.027 0.271 C9 CT1 7 CT1 O10 O10 O 0 1 N N N 12.520 65.116 77.914 -0.249 -1.389 1.429 O10 CT1 8 CT1 O11 O11 O 0 1 N N N 11.893 66.609 76.411 0.807 -0.882 -0.456 O11 CT1 9 CT1 C12 C12 C 0 1 N N R 11.012 67.089 77.436 2.100 -1.158 0.143 C12 CT1 10 CT1 C13 C13 C 0 1 N N N 9.535 67.000 76.936 3.164 -0.275 -0.511 C13 CT1 11 CT1 C14 C14 C 0 1 Y N N 9.145 65.558 76.579 2.880 1.171 -0.196 C14 CT1 12 CT1 C15 C15 C 0 1 Y N N 8.567 64.738 77.540 2.080 1.918 -1.041 C15 CT1 13 CT1 C16 C16 C 0 1 Y N N 8.213 63.430 77.212 1.816 3.243 -0.750 C16 CT1 14 CT1 C17 C17 C 0 1 Y N N 8.441 62.947 75.928 2.358 3.824 0.381 C17 CT1 15 CT1 C18 C18 C 0 1 Y N N 9.016 63.761 74.967 3.163 3.079 1.223 C18 CT1 16 CT1 C19 C19 C 0 1 Y N N 9.369 65.066 75.289 3.423 1.752 0.934 C19 CT1 17 CT1 C20 C20 C 0 1 N N N 11.338 68.590 77.711 2.457 -2.631 -0.071 C20 CT1 18 CT1 C21 C21 C 0 1 N N N 11.435 69.329 76.386 1.392 -3.514 0.583 C21 CT1 19 CT1 C22 C22 C 0 1 N N N 12.655 68.724 78.456 2.516 -2.929 -1.570 C22 CT1 20 CT1 C6 C6 C 0 1 N N N 15.872 64.627 76.527 -3.187 -2.367 0.459 C6 CT1 21 CT1 C5 C5 C 0 1 N N S 14.454 63.995 76.403 -2.740 -0.928 0.506 C5 CT1 22 CT1 H11 1H1 H 0 1 N N N 12.539 59.639 74.114 -3.205 3.980 -0.855 H11 CT1 23 CT1 H12A 2H1 H 0 0 N N N 14.287 60.052 74.129 -4.921 4.435 -0.733 H12A CT1 24 CT1 H13 3H1 H 0 1 N N N 13.413 59.901 72.567 -4.004 4.022 0.736 H13 CT1 25 CT1 H21 1H2 H 0 1 N N N 11.939 61.854 73.331 -5.472 2.146 0.048 H21 CT1 26 CT1 H22 2H2 H 0 1 N N N 13.659 62.274 73.015 -4.673 2.104 -1.542 H22 CT1 27 CT1 H31 1H3 H 0 1 N N N 12.996 61.399 75.842 -2.506 1.617 -0.440 H31 CT1 28 CT1 H32 2H3 H 0 1 N N N 12.343 62.995 75.335 -3.305 1.660 1.150 H32 CT1 29 CT1 H41 1H4 H 0 1 N N N 14.853 63.303 74.379 -4.773 -0.216 0.462 H41 CT1 30 CT1 H42 2H4 H 0 1 N N N 15.224 62.096 75.665 -3.975 -0.259 -1.128 H42 CT1 31 CT1 HN8 HN8 H 0 1 N N N 13.517 65.306 74.984 -1.572 -0.481 -1.210 HN8 CT1 32 CT1 H12 H12 H 0 1 N N N 11.142 66.485 78.346 2.058 -0.946 1.211 H12 CT1 33 CT1 H131 1H13 H 0 0 N N N 9.439 67.618 76.031 4.147 -0.545 -0.125 H131 CT1 34 CT1 H132 2H13 H 0 0 N N N 8.869 67.360 77.734 3.145 -0.423 -1.591 H132 CT1 35 CT1 H15 H15 H 0 1 N N N 8.392 65.113 78.538 1.656 1.464 -1.925 H15 CT1 36 CT1 H16 H16 H 0 1 N N N 7.761 62.791 77.956 1.187 3.825 -1.408 H16 CT1 37 CT1 H17 H17 H 0 1 N N N 8.168 61.932 75.679 2.154 4.860 0.607 H17 CT1 38 CT1 H18 H18 H 0 1 N N N 9.190 63.383 73.970 3.587 3.532 2.106 H18 CT1 39 CT1 H19 H19 H 0 1 N N N 9.818 65.702 74.541 4.052 1.170 1.592 H19 CT1 40 CT1 H20 H20 H 0 1 N N N 10.537 69.020 78.330 3.428 -2.838 0.379 H20 CT1 41 CT1 H211 1H21 H 0 0 N N N 10.562 69.082 75.764 1.647 -4.563 0.431 H211 CT1 42 CT1 H212 2H21 H 0 0 N N N 12.355 69.026 75.864 1.351 -3.302 1.652 H212 CT1 43 CT1 H213 3H21 H 0 0 N N N 11.458 70.413 76.571 0.422 -3.306 0.134 H213 CT1 44 CT1 H221 1H22 H 0 0 N N N 12.786 67.861 79.126 3.274 -2.299 -2.036 H221 CT1 45 CT1 H222 2H22 H 0 0 N N N 12.648 69.651 79.048 2.770 -3.978 -1.723 H222 CT1 46 CT1 H223 3H22 H 0 0 N N N 13.484 68.756 77.734 1.545 -2.721 -2.020 H223 CT1 47 CT1 H6 H6 H 0 1 N N N 16.081 65.680 76.642 -4.078 -2.673 0.988 H6 CT1 48 CT1 H5 H5 H 0 1 N N N 14.130 63.596 77.376 -2.544 -0.643 1.539 H5 CT1 49 # 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 CT1 C1 C2 SING N N 1 CT1 C1 H11 SING N N 2 CT1 C1 H12A SING N N 3 CT1 C1 H13 SING N N 4 CT1 C2 C3 SING N N 5 CT1 C2 H21 SING N N 6 CT1 C2 H22 SING N N 7 CT1 C3 C4 SING N N 8 CT1 C3 H31 SING N N 9 CT1 C3 H32 SING N N 10 CT1 C4 C5 SING N N 11 CT1 C4 H41 SING N N 12 CT1 C4 H42 SING N N 13 CT1 O7 C6 DOUB N N 14 CT1 N8 C9 SING N N 15 CT1 N8 C5 SING N N 16 CT1 N8 HN8 SING N N 17 CT1 C9 O10 DOUB N N 18 CT1 C9 O11 SING N N 19 CT1 O11 C12 SING N N 20 CT1 C12 C13 SING N N 21 CT1 C12 C20 SING N N 22 CT1 C12 H12 SING N N 23 CT1 C13 C14 SING N N 24 CT1 C13 H131 SING N N 25 CT1 C13 H132 SING N N 26 CT1 C14 C15 SING Y N 27 CT1 C14 C19 DOUB Y N 28 CT1 C15 C16 DOUB Y N 29 CT1 C15 H15 SING N N 30 CT1 C16 C17 SING Y N 31 CT1 C16 H16 SING N N 32 CT1 C17 C18 DOUB Y N 33 CT1 C17 H17 SING N N 34 CT1 C18 C19 SING Y N 35 CT1 C18 H18 SING N N 36 CT1 C19 H19 SING N N 37 CT1 C20 C21 SING N N 38 CT1 C20 C22 SING N N 39 CT1 C20 H20 SING N N 40 CT1 C21 H211 SING N N 41 CT1 C21 H212 SING N N 42 CT1 C21 H213 SING N N 43 CT1 C22 H221 SING N N 44 CT1 C22 H222 SING N N 45 CT1 C22 H223 SING N N 46 CT1 C6 C5 SING N N 47 CT1 C6 H6 SING N N 48 CT1 C5 H5 SING N N 49 # 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 CT1 SMILES ACDLabs 10.04 "O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC" CT1 SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O" CT1 SMILES CACTVS 3.341 "CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O" CT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C" CT1 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)C" CT1 InChI InChI 1.03 "InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1" CT1 InChIKey InChI 1.03 ZLZXUNHJWVLGTE-DLBZAZTESA-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 CT1 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1-benzyl-2-methylpropyl [(1S)-1-formylpentyl]carbamate" CT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-methyl-1-phenyl-butan-2-yl] N-[(2S)-1-oxohexan-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 CT1 "Create component" 2005-09-02 RCSB CT1 "Modify descriptor" 2011-06-04 RCSB #