data_XRX # _chem_comp.id XRX _chem_comp.name "3-(dimethylamino)butyl dimethylcarbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 188.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XRX _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 3ZDG _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 XRX N1 N1 N 0 1 N N N -50.098 13.161 57.405 -2.891 -0.688 -0.316 N1 XRX 1 XRX C2 C2 C 0 1 N N N -50.707 11.615 59.974 -0.097 -0.105 0.435 C2 XRX 2 XRX O3 O3 O 0 1 N N N -49.550 12.363 60.311 1.189 0.473 0.091 O3 XRX 3 XRX C4 C4 C 0 1 N N N -49.792 14.521 57.921 -2.999 -0.122 -1.668 C4 XRX 4 XRX N5 N5 N 0 1 N N N -47.463 12.426 61.123 3.486 0.136 -0.148 N5 XRX 5 XRX O6 O6 O 0 1 N N N -48.817 10.613 61.551 2.126 -1.497 0.496 O6 XRX 6 XRX C7 C7 C 0 1 N N R -51.485 12.701 57.717 -2.543 0.350 0.663 C7 XRX 7 XRX C8 C8 C 0 1 N N N -51.684 12.540 59.243 -1.188 0.960 0.301 C8 XRX 8 XRX C9 C9 C 0 1 N N N -48.609 11.677 60.996 2.262 -0.338 0.159 C9 XRX 9 XRX C10 C10 C 0 1 N N N -49.717 13.021 55.981 -4.130 -1.378 0.066 C10 XRX 10 XRX C11 C11 C 0 1 N N N -52.580 13.647 57.164 -3.614 1.443 0.650 C11 XRX 11 XRX C12 C12 C 0 1 N N N -46.420 11.944 62.024 4.653 -0.746 -0.074 C12 XRX 12 XRX C13 C13 C 0 1 N N N -47.389 13.807 60.633 3.649 1.534 -0.555 C13 XRX 13 XRX H41C H41C H 0 0 N N N -48.759 14.791 57.655 -2.045 0.321 -1.952 H41C XRX 14 XRX H42C H42C H 0 0 N N N -50.487 15.247 57.475 -3.257 -0.912 -2.373 H42C XRX 15 XRX H43C H43C H 0 0 N N N -49.903 14.531 59.015 -3.774 0.644 -1.680 H43C XRX 16 XRX H7 H7 H 0 1 N N N -51.633 11.714 57.255 -2.488 -0.092 1.658 H7 XRX 17 XRX H101 H101 H 0 0 N N N -49.957 12.005 55.635 -4.365 -2.141 -0.676 H101 XRX 18 XRX H102 H102 H 0 0 N N N -50.273 13.755 55.379 -4.000 -1.847 1.041 H102 XRX 19 XRX H103 H103 H 0 0 N N N -48.637 13.200 55.871 -4.947 -0.657 0.116 H103 XRX 20 XRX H21C H21C H 0 0 N N N -50.429 10.776 59.319 -0.314 -0.935 -0.238 H21C XRX 21 XRX H22C H22C H 0 0 N N N -51.178 11.226 60.889 -0.069 -0.468 1.462 H22C XRX 22 XRX H81C H81C H 0 0 N N N -52.699 12.148 59.407 -0.970 1.789 0.973 H81C XRX 23 XRX H82C H82C H 0 0 N N N -51.599 13.539 59.697 -1.216 1.323 -0.727 H82C XRX 24 XRX H121 H121 H 0 0 N N N -45.574 12.647 62.016 4.800 -1.234 -1.038 H121 XRX 25 XRX H122 H122 H 0 0 N N N -46.824 11.868 63.044 5.537 -0.160 0.175 H122 XRX 26 XRX H123 H123 H 0 0 N N N -46.076 10.954 61.690 4.489 -1.502 0.694 H123 XRX 27 XRX H131 H131 H 0 0 N N N -46.388 14.215 60.836 2.678 2.030 -0.550 H131 XRX 28 XRX H132 H132 H 0 0 N N N -47.578 13.822 59.550 4.318 2.039 0.142 H132 XRX 29 XRX H133 H133 H 0 0 N N N -48.145 14.419 61.146 4.073 1.573 -1.558 H133 XRX 30 XRX H111 H111 H 0 0 N N N -53.573 13.253 57.427 -4.580 1.009 0.908 H111 XRX 31 XRX H112 H112 H 0 0 N N N -52.455 14.648 57.603 -3.356 2.214 1.376 H112 XRX 32 XRX H113 H113 H 0 0 N N N -52.490 13.712 56.070 -3.669 1.886 -0.345 H113 XRX 33 # 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 XRX N1 C4 SING N N 1 XRX N1 C7 SING N N 2 XRX N1 C10 SING N N 3 XRX C2 O3 SING N N 4 XRX C2 C8 SING N N 5 XRX O3 C9 SING N N 6 XRX N5 C9 SING N N 7 XRX N5 C12 SING N N 8 XRX N5 C13 SING N N 9 XRX O6 C9 DOUB N N 10 XRX C7 C8 SING N N 11 XRX C7 C11 SING N N 12 XRX C4 H41C SING N N 13 XRX C4 H42C SING N N 14 XRX C4 H43C SING N N 15 XRX C7 H7 SING N N 16 XRX C10 H101 SING N N 17 XRX C10 H102 SING N N 18 XRX C10 H103 SING N N 19 XRX C2 H21C SING N N 20 XRX C2 H22C SING N N 21 XRX C8 H81C SING N N 22 XRX C8 H82C SING N N 23 XRX C12 H121 SING N N 24 XRX C12 H122 SING N N 25 XRX C12 H123 SING N N 26 XRX C13 H131 SING N N 27 XRX C13 H132 SING N N 28 XRX C13 H133 SING N N 29 XRX C11 H111 SING N N 30 XRX C11 H112 SING N N 31 XRX C11 H113 SING N N 32 # 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 XRX SMILES ACDLabs 12.01 "O=C(OCCC(N(C)C)C)N(C)C" XRX InChI InChI 1.03 "InChI=1S/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3/t8-/m1/s1" XRX InChIKey InChI 1.03 VVGQXMCHKFOTKZ-MRVPVSSYSA-N XRX SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCOC(=O)N(C)C)N(C)C" XRX SMILES CACTVS 3.385 "C[CH](CCOC(=O)N(C)C)N(C)C" XRX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CCOC(=O)N(C)C)N(C)C" XRX SMILES "OpenEye OEToolkits" 1.9.2 "CC(CCOC(=O)N(C)C)N(C)C" # 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 XRX "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-(dimethylamino)butyl dimethylcarbamate" XRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(3R)-3-(dimethylamino)butyl] N,N-dimethylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XRX "Create component" 2012-11-26 EBI XRX "Initial release" 2013-02-15 RCSB XRX "Modify descriptor" 2014-09-05 RCSB #