data_1NB # _chem_comp.id 1NB _chem_comp.name "2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GR143783 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 168.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NB _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 1BRU _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 1NB C7 C7 C 0 1 N N R 23.543 47.997 16.605 -0.117 0.056 -0.708 C7 1NB 1 1NB C8 C8 C 0 1 N N R 22.804 47.553 17.883 0.293 -0.413 0.688 C8 1NB 2 1NB C9 C9 C 0 1 N N N 21.308 47.386 17.676 1.761 -0.014 0.984 C9 1NB 3 1NB C17 C17 C 0 1 N N N 23.699 49.612 14.640 0.366 -0.154 -3.131 C17 1NB 4 1NB O5 O5 O 0 1 N N N 25.738 47.595 15.941 -2.369 0.551 -1.190 O5 1NB 5 1NB O4 O4 O 0 1 N N N 24.051 46.355 19.716 -1.609 -0.500 2.205 O4 1NB 6 1NB C26 C26 C 0 1 N N N 20.900 46.436 18.805 1.805 0.002 2.533 C26 1NB 7 1NB C29 C29 C 0 1 N N S 23.284 46.196 18.510 -0.523 0.320 1.771 C29 1NB 8 1NB C27 C27 C 0 1 N N N 23.089 49.332 16.008 0.771 -0.618 -1.755 C27 1NB 9 1NB C28 C28 C 0 1 N N N 22.023 45.410 18.862 0.437 0.584 2.944 C28 1NB 10 1NB C19 C19 C 0 1 N N N 22.971 50.048 13.600 1.232 0.463 -3.895 C19 1NB 11 1NB C30 C30 C 0 1 N N N 25.043 47.998 16.836 -1.557 -0.311 -0.959 C30 1NB 12 1NB H7 H7 H 0 1 N N N 23.266 47.237 15.836 -0.001 1.138 -0.776 H7 1NB 13 1NB H8 H8 H 0 1 N N N 23.048 48.392 18.575 0.165 -1.492 0.779 H8 1NB 14 1NB H91 1H9 H 0 1 N N N 20.735 48.342 17.645 1.981 0.973 0.581 H91 1NB 15 1NB H92 2H9 H 0 1 N N N 21.016 47.044 16.655 2.452 -0.758 0.586 H92 1NB 16 1NB H17 H17 H 0 1 N N N 24.763 49.487 14.379 -0.637 -0.332 -3.487 H17 1NB 17 1NB HO4 HO4 H 0 1 N N N 24.341 45.533 20.095 -2.081 -0.003 2.887 HO4 1NB 18 1NB H261 1H26 H 0 0 N N N 20.697 46.943 19.776 2.614 0.643 2.884 H261 1NB 19 1NB H262 2H26 H 0 0 N N N 19.884 45.993 18.682 1.922 -1.009 2.922 H262 1NB 20 1NB H29 H29 H 0 1 N N N 23.945 45.687 17.769 -0.902 1.263 1.378 H29 1NB 21 1NB H271 1H27 H 0 0 N N N 21.976 49.391 15.967 1.812 -0.351 -1.574 H271 1NB 22 1NB H272 2H27 H 0 0 N N N 23.290 50.172 16.712 0.655 -1.699 -1.687 H272 1NB 23 1NB H281 1H28 H 0 0 N N N 22.086 44.860 19.829 0.525 1.656 3.119 H281 1NB 24 1NB H282 2H28 H 0 0 N N N 21.852 44.514 18.219 0.074 0.087 3.843 H282 1NB 25 1NB H191 1H19 H 0 0 N N N 21.906 50.172 13.860 0.942 0.795 -4.881 H191 1NB 26 1NB H192 2H19 H 0 0 N N N 23.412 50.250 12.609 2.236 0.641 -3.539 H192 1NB 27 1NB H30 H30 H 0 1 N N N 25.658 48.307 17.697 -1.862 -1.346 -0.932 H30 1NB 28 # # 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 1NB C7 C8 SING N N 1 1NB C7 C27 SING N N 2 1NB C7 C30 SING N N 3 1NB C7 H7 SING N N 4 1NB C8 C9 SING N N 5 1NB C8 C29 SING N N 6 1NB C8 H8 SING N N 7 1NB C9 C26 SING N N 8 1NB C9 H91 SING N N 9 1NB C9 H92 SING N N 10 1NB C17 C27 SING N N 11 1NB C17 C19 DOUB N N 12 1NB C17 H17 SING N N 13 1NB O5 C30 DOUB N N 14 1NB O4 C29 SING N N 15 1NB O4 HO4 SING N N 16 1NB C26 C28 SING N N 17 1NB C26 H261 SING N N 18 1NB C26 H262 SING N N 19 1NB C29 C28 SING N N 20 1NB C29 H29 SING N N 21 1NB C27 H271 SING N N 22 1NB C27 H272 SING N N 23 1NB C28 H281 SING N N 24 1NB C28 H282 SING N N 25 1NB C19 H191 SING N N 26 1NB C19 H192 SING N N 27 1NB C30 H30 SING N N 28 # # 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 1NB SMILES ACDLabs 10.04 "O=CC(C/C=C)C1CCCC1O" 1NB SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CCC[C@@H]1[C@@H](CC=C)C=O" 1NB SMILES CACTVS 3.341 "O[CH]1CCC[CH]1[CH](CC=C)C=O" 1NB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CC[C@@H](C=O)[C@H]1CCC[C@@H]1O" 1NB SMILES "OpenEye OEToolkits" 1.5.0 "C=CCC(C=O)C1CCCC1O" 1NB InChI InChI 1.03 "InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1" 1NB InChIKey InChI 1.03 NEWBFDLFXDTFGD-AEJSXWLSSA-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 1NB "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal" 1NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1NB "Create component" 1999-07-08 RCSB 1NB "Modify descriptor" 2011-06-04 RCSB 1NB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1NB _pdbx_chem_comp_synonyms.name GR143783 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##