data_XPT # _chem_comp.id XPT _chem_comp.name "1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H21 Cl S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-24 _chem_comp.pdbx_modified_date 2011-11-18 _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 196.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XPT _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 3PO9 _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 XPT CL1 CL1 CL 0 0 N N N 38.482 -5.839 40.976 1.666 -0.618 -1.420 CL1 XPT 1 XPT C3 C3 C 0 1 N N N 35.799 -6.135 41.955 -0.784 -1.204 -0.413 C3 XPT 2 XPT C4 C4 C 0 1 N N N 36.045 -6.044 43.455 -1.462 -1.294 0.955 C4 XPT 3 XPT C5 C5 C 0 1 N N N 37.107 -7.030 43.877 -2.085 -2.681 1.126 C5 XPT 4 XPT C6 C6 C 0 1 N N N 37.842 -3.206 41.526 1.233 0.859 0.813 C6 XPT 5 XPT C7 C7 C 0 1 N N N 39.321 -2.908 41.312 2.638 0.309 0.557 C7 XPT 6 XPT C8 C8 C 0 1 N N N 39.707 -1.570 41.917 3.568 0.737 1.694 C8 XPT 7 XPT C9 C9 C 0 1 N N N 36.593 -5.089 38.843 -1.240 1.222 0.264 C9 XPT 8 XPT C10 C10 C 0 1 N N N 37.719 -4.967 37.826 -2.481 1.141 -0.628 C10 XPT 9 XPT C11 C11 C 0 1 N N N 38.293 -3.570 37.815 -3.690 1.695 0.128 C11 XPT 10 XPT SN1 SN1 S 0 1 N N N 37.370 -5.178 40.849 0.133 0.352 -0.532 SN1 XPT 11 XPT H3 H3 H 0 1 N N N 34.845 -5.639 41.720 -0.096 -2.041 -0.534 H3 XPT 12 XPT H3A H3A H 0 1 N N N 35.755 -7.195 41.665 -1.541 -1.241 -1.197 H3A XPT 13 XPT H4 H4 H 0 1 N N N 36.379 -5.026 43.705 -0.722 -1.129 1.739 H4 XPT 14 XPT H4A H4A H 0 1 N N N 35.110 -6.271 43.988 -2.240 -0.534 1.025 H4A XPT 15 XPT H5 H5 H 0 1 N N N 37.272 -6.951 44.962 -1.307 -3.440 1.056 H5 XPT 16 XPT H5A H5A H 0 1 N N N 36.779 -8.050 43.630 -2.568 -2.744 2.101 H5A XPT 17 XPT H5B H5B H 0 1 N N N 38.045 -6.808 43.347 -2.825 -2.845 0.342 H5B XPT 18 XPT H6 H6 H 0 1 N N N 37.242 -2.478 40.961 0.856 0.468 1.758 H6 XPT 19 XPT H6A H6A H 0 1 N N N 37.610 -3.128 42.598 1.272 1.947 0.860 H6A XPT 20 XPT H7 H7 H 0 1 N N N 39.916 -3.700 41.790 2.599 -0.780 0.511 H7 XPT 21 XPT H7A H7A H 0 1 N N N 39.526 -2.882 40.232 3.015 0.700 -0.388 H7A XPT 22 XPT H8 H8 H 0 1 N N N 40.778 -1.385 41.746 4.569 0.345 1.512 H8 XPT 23 XPT H8A H8A H 0 1 N N N 39.117 -0.771 41.445 3.607 1.826 1.741 H8A XPT 24 XPT H8B H8B H 0 1 N N N 39.506 -1.585 42.998 3.191 0.346 2.639 H8B XPT 25 XPT H9 H9 H 0 1 N N N 35.934 -4.213 38.754 -0.970 2.266 0.416 H9 XPT 26 XPT H9A H9A H 0 1 N N N 36.025 -6.009 38.639 -1.455 0.758 1.227 H9A XPT 27 XPT H10 H10 H 0 1 N N N 38.516 -5.678 38.089 -2.317 1.729 -1.532 H10 XPT 28 XPT H10A H10A H 0 0 N N N 37.323 -5.198 36.826 -2.666 0.102 -0.900 H10A XPT 29 XPT H11 H11 H 0 1 N N N 39.103 -3.512 37.073 -3.504 2.734 0.399 H11 XPT 30 XPT H11A H11A H 0 0 N N N 37.503 -2.851 37.553 -4.574 1.637 -0.508 H11A XPT 31 XPT H11B H11B H 0 0 N N N 38.692 -3.330 38.812 -3.854 1.107 1.031 H11B XPT 32 # 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 XPT SN1 CL1 SING N N 1 XPT SN1 C3 SING N N 2 XPT C3 C4 SING N N 3 XPT C3 H3 SING N N 4 XPT C3 H3A SING N N 5 XPT C4 C5 SING N N 6 XPT C4 H4 SING N N 7 XPT C4 H4A SING N N 8 XPT C5 H5 SING N N 9 XPT C5 H5A SING N N 10 XPT C5 H5B SING N N 11 XPT SN1 C6 SING N N 12 XPT C7 C6 SING N N 13 XPT C6 H6 SING N N 14 XPT C6 H6A SING N N 15 XPT C7 C8 SING N N 16 XPT C7 H7 SING N N 17 XPT C7 H7A SING N N 18 XPT C8 H8 SING N N 19 XPT C8 H8A SING N N 20 XPT C8 H8B SING N N 21 XPT C10 C9 SING N N 22 XPT C9 SN1 SING N N 23 XPT C9 H9 SING N N 24 XPT C9 H9A SING N N 25 XPT C11 C10 SING N N 26 XPT C10 H10 SING N N 27 XPT C10 H10A SING N N 28 XPT C11 H11 SING N N 29 XPT C11 H11A SING N N 30 XPT C11 H11B SING N N 31 # 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 XPT SMILES ACDLabs 12.01 "ClS(CCC)(CCC)CCC" XPT SMILES_CANONICAL CACTVS 3.370 "CCC[S](Cl)(CCC)CCC" XPT SMILES CACTVS 3.370 "CCC[S](Cl)(CCC)CCC" XPT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCS(CCC)(CCC)Cl" XPT SMILES "OpenEye OEToolkits" 1.7.0 "CCCS(CCC)(CCC)Cl" XPT InChI InChI 1.03 "InChI=1S/C9H21ClS/c1-4-7-11(10,8-5-2)9-6-3/h4-9H2,1-3H3" XPT InChIKey InChI 1.03 OKMMYIYQBZXYLN-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 XPT "SYSTEMATIC NAME" ACDLabs 12.01 "1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane" XPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[chloro(dipropyl)-$l^{4}-sulfanyl]propane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XPT "Create component" 2010-11-24 RCSB XPT "Modify descriptor" 2011-06-04 RCSB #