data_1AD # _chem_comp.id 1AD _chem_comp.name "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-05 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 263.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1AD _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 2GBG _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 1AD C2 C2 C 0 1 N N R 14.361 39.000 -83.114 -1.458 -0.736 -1.242 C2 1AD 1 1AD C3 C3 C 0 1 N N S 16.411 37.745 -83.518 -2.605 0.885 0.093 C3 1AD 2 1AD C4 C4 C 0 1 N N N 14.883 36.914 -81.677 -0.189 1.285 -0.456 C4 1AD 3 1AD C5 C5 C 0 1 N N N 14.847 39.299 -84.543 -2.970 -0.850 -1.556 C5 1AD 4 1AD C6 C6 C 0 1 N N N 14.668 40.112 -82.196 -1.027 -1.851 -0.383 C6 1AD 5 1AD C7 C7 C 0 1 N N N 16.315 38.884 -84.539 -3.601 -0.234 -0.280 C7 1AD 6 1AD C8 C8 C 0 1 N N N 17.742 37.993 -82.794 -2.450 0.960 1.613 C8 1AD 7 1AD C9 C9 C 0 1 N N S 13.559 37.033 -80.855 1.067 0.816 -1.144 C9 1AD 8 1AD N1 N1 N 0 1 N N N 15.182 37.840 -82.697 -1.313 0.546 -0.529 N1 1AD 9 1AD O10 O10 O 0 1 N N N 15.614 35.962 -81.379 -0.187 2.328 0.163 O10 1AD 10 1AD C11 C11 C 0 1 N N N 14.876 40.977 -81.408 -0.684 -2.741 0.302 C11 1AD 11 1AD N12 N12 N 0 1 N N N 17.763 38.294 -81.499 -1.390 1.918 1.951 N12 1AD 12 1AD C13 C13 C 0 1 N N N 13.598 37.868 -79.557 1.755 -0.245 -0.282 C13 1AD 13 1AD N14 N14 N 0 1 N N N 13.149 35.658 -80.603 1.976 1.955 -1.335 N14 1AD 14 1AD C15 C15 C 0 1 N N N 15.073 42.028 -80.427 -0.254 -3.856 1.161 C15 1AD 15 1AD C16 C16 C 0 1 N N N 12.390 37.764 -78.634 3.034 -0.742 -0.978 C16 1AD 16 1AD C17 C17 C 0 1 N N N 14.716 37.612 -78.557 2.194 0.370 1.063 C17 1AD 17 1AD C18 C18 C 0 1 N N N 12.803 38.688 -77.493 4.207 -0.411 -0.032 C18 1AD 18 1AD C19 C19 C 0 1 N N N 14.340 38.588 -77.438 3.550 -0.315 1.368 C19 1AD 19 1AD H2 H2 H 0 1 N N N 13.274 38.833 -83.089 -0.878 -0.724 -2.166 H2 1AD 20 1AD H3 H3 H 0 1 N N N 16.438 36.714 -83.901 -2.961 1.841 -0.291 H3 1AD 21 1AD H51 1H5 H 0 1 N N N 14.736 40.366 -84.786 -3.231 -0.268 -2.441 H51 1AD 22 1AD H52 2H5 H 0 1 N N N 14.263 38.760 -85.304 -3.267 -1.892 -1.675 H52 1AD 23 1AD H71 1H7 H 0 1 N N N 16.629 38.544 -85.537 -4.584 0.183 -0.497 H71 1AD 24 1AD H72 2H7 H 0 1 N N N 16.976 39.724 -84.277 -3.662 -0.976 0.516 H72 1AD 25 1AD H81 1H8 H 0 1 N N N 18.319 37.062 -82.897 -3.390 1.286 2.058 H81 1AD 26 1AD H82 2H8 H 0 1 N N N 18.124 38.907 -83.272 -2.188 -0.025 2.000 H82 1AD 27 1AD H9 H9 H 0 1 N N N 12.840 37.616 -81.449 0.813 0.388 -2.113 H9 1AD 28 1AD H121 1H12 H 0 0 N N N 17.768 37.451 -80.960 -1.720 2.828 1.667 H121 1AD 29 1AD H122 2H12 H 0 0 N N N 18.585 38.826 -81.294 -1.323 1.934 2.958 H122 1AD 30 1AD H13 H13 H 0 1 N N N 13.701 38.830 -80.080 1.076 -1.080 -0.108 H13 1AD 31 1AD H141 1H14 H 0 0 N N N 13.055 35.173 -81.472 2.097 2.384 -0.430 H141 1AD 32 1AD H142 2H14 H 0 0 N N N 13.839 35.202 -80.040 2.871 1.571 -1.597 H142 1AD 33 1AD H151 1H15 H 0 0 N N N 15.123 41.586 -79.421 -0.842 -3.855 2.079 H151 1AD 34 1AD H152 2H15 H 0 0 N N N 16.013 42.558 -80.642 -0.404 -4.799 0.634 H152 1AD 35 1AD H153 3H15 H 0 0 N N N 14.233 42.736 -80.475 0.802 -3.740 1.405 H153 1AD 36 1AD H161 1H16 H 0 0 N N N 11.462 38.095 -79.123 2.977 -1.818 -1.140 H161 1AD 37 1AD H162 2H16 H 0 0 N N N 12.158 36.737 -78.315 3.166 -0.226 -1.929 H162 1AD 38 1AD H171 1H17 H 0 0 N N N 14.738 36.568 -78.212 2.324 1.447 0.965 H171 1AD 39 1AD H172 2H17 H 0 0 N N N 15.727 37.763 -78.964 1.468 0.141 1.842 H172 1AD 40 1AD H181 1H18 H 0 0 N N N 12.482 39.722 -77.687 4.949 -1.209 -0.051 H181 1AD 41 1AD H182 2H18 H 0 0 N N N 12.337 38.399 -76.539 4.662 0.541 -0.306 H182 1AD 42 1AD H191 1H19 H 0 0 N N N 14.675 38.213 -76.460 3.395 -1.307 1.791 H191 1AD 43 1AD H192 2H19 H 0 0 N N N 14.820 39.569 -77.570 4.152 0.302 2.035 H192 1AD 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 1AD C2 C5 SING N N 1 1AD C2 C6 SING N N 2 1AD C2 N1 SING N N 3 1AD C2 H2 SING N N 4 1AD C3 C7 SING N N 5 1AD C3 C8 SING N N 6 1AD C3 N1 SING N N 7 1AD C3 H3 SING N N 8 1AD C4 C9 SING N N 9 1AD C4 N1 SING N N 10 1AD C4 O10 DOUB N N 11 1AD C5 C7 SING N N 12 1AD C5 H51 SING N N 13 1AD C5 H52 SING N N 14 1AD C6 C11 TRIP N N 15 1AD C7 H71 SING N N 16 1AD C7 H72 SING N N 17 1AD C8 N12 SING N N 18 1AD C8 H81 SING N N 19 1AD C8 H82 SING N N 20 1AD C9 C13 SING N N 21 1AD C9 N14 SING N N 22 1AD C9 H9 SING N N 23 1AD C11 C15 SING N N 24 1AD N12 H121 SING N N 25 1AD N12 H122 SING N N 26 1AD C13 C16 SING N N 27 1AD C13 C17 SING N N 28 1AD C13 H13 SING N N 29 1AD N14 H141 SING N N 30 1AD N14 H142 SING N N 31 1AD C15 H151 SING N N 32 1AD C15 H152 SING N N 33 1AD C15 H153 SING N N 34 1AD C16 C18 SING N N 35 1AD C16 H161 SING N N 36 1AD C16 H162 SING N N 37 1AD C17 C19 SING N N 38 1AD C17 H171 SING N N 39 1AD C17 H172 SING N N 40 1AD C18 C19 SING N N 41 1AD C18 H181 SING N N 42 1AD C18 H182 SING N N 43 1AD C19 H191 SING N N 44 1AD C19 H192 SING N N 45 # 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 1AD SMILES ACDLabs 10.04 "O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2" 1AD SMILES_CANONICAL CACTVS 3.341 "CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2CCCC2" 1AD SMILES CACTVS 3.341 "CC#C[CH]1CC[CH](CN)N1C(=O)[CH](N)C2CCCC2" 1AD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN" 1AD SMILES "OpenEye OEToolkits" 1.5.0 "CC#CC1CCC(N1C(=O)C(C2CCCC2)N)CN" 1AD InChI InChI 1.03 "InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1" 1AD InChIKey InChI 1.03 RIKCMKYTGBHVSX-IHRRRGAJSA-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 1AD "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" 1AD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-prop-1-ynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1AD "Create component" 2006-05-05 RCSB 1AD "Modify descriptor" 2011-06-04 RCSB #