data_C9K # _chem_comp.id C9K _chem_comp.name "2-[[(2~{S})-2-azanylpropyl]amino]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-23 _chem_comp.pdbx_modified_date 2024-09-27 _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 118.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9K _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 6EVH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 C9K C1 C1 C 0 1 N N S N N N 31.873 4.569 12.900 2.001 -0.162 0.417 C1 C9K 1 C9K C2 C2 C 0 1 N N N N N N 31.816 4.312 14.420 0.855 0.742 -0.042 C2 C9K 2 C9K C3 C3 C 0 1 N N N N N N 31.395 2.789 16.177 -1.523 0.811 -0.494 C3 C9K 3 C9K N2 N1 N 0 1 N N N N N N 31.476 2.960 14.763 -0.398 -0.026 -0.057 N2 C9K 4 C9K N N2 N 0 1 N N N Y Y N 30.605 4.085 12.323 2.056 -1.355 -0.437 N C9K 5 C9K C1B C4 C 0 1 N N N N N N 32.093 6.010 12.608 3.323 0.600 0.314 C1B C9K 6 C9K C4 C5 C 0 1 N N N N N N 31.791 1.338 16.342 -2.807 -0.021 -0.497 C4 C9K 7 C9K O O1 O 0 1 N N N N N N 32.816 0.817 16.172 -3.124 -0.413 0.840 O C9K 8 C9K H1 H1 H 0 1 N N N N N N 32.707 3.986 12.481 1.834 -0.463 1.452 H1 C9K 9 C9K H22 H2 H 0 1 N N N N N N 32.803 4.542 14.849 0.757 1.582 0.645 H22 C9K 10 C9K H21 H3 H 0 1 N N N N N N 31.061 4.982 14.858 1.065 1.114 -1.044 H21 C9K 11 C9K H31 H4 H 0 1 N N N N N N 32.095 3.456 16.701 -1.637 1.652 0.190 H31 C9K 12 C9K H32 H5 H 0 1 N N N N N N 30.373 2.969 16.543 -1.329 1.184 -1.500 H32 C9K 13 C9K H2 H6 H 0 1 N N N N N N 30.591 2.733 14.356 -0.312 -0.847 -0.637 H2 C9K 14 C9K H4 H9 H 0 1 N N N Y Y N 30.489 3.115 12.538 1.219 -1.910 -0.338 H4 C9K 15 C9K H5 H10 H 0 1 N Y N Y Y N 29.843 4.605 12.709 2.210 -1.103 -1.402 H5 C9K 16 C9K HB3 H11 H 0 1 N N N N N N 33.046 6.334 13.053 3.283 1.486 0.948 HB3 C9K 17 C9K HB2 H12 H 0 1 N N N N N N 32.127 6.162 11.519 4.140 -0.043 0.641 HB2 C9K 18 C9K HB1 H13 H 0 1 N N N N N N 31.269 6.601 13.036 3.490 0.901 -0.720 HB1 C9K 19 C9K H41 H14 H 0 1 N N N N N N 31.102 0.795 15.679 -3.624 0.573 -0.905 H41 C9K 20 C9K H42 H15 H 0 1 N N N N N N 31.546 1.111 17.390 -2.662 -0.910 -1.112 H42 C9K 21 C9K H H16 H 0 1 N N N N N N 32.736 -0.110 16.364 -3.928 -0.945 0.914 H C9K 22 # 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 C9K N C1 SING N N 1 C9K C1B C1 SING N N 2 C9K C1 C2 SING N N 3 C9K C2 N2 SING N N 4 C9K N2 C3 SING N N 5 C9K O C4 SING N N 6 C9K C3 C4 SING N N 7 C9K C1 H1 SING N N 8 C9K C2 H22 SING N N 9 C9K C2 H21 SING N N 10 C9K C3 H31 SING N N 11 C9K C3 H32 SING N N 12 C9K N2 H2 SING N N 13 C9K N H4 SING N N 14 C9K N H5 SING N N 15 C9K C1B HB3 SING N N 16 C9K C1B HB2 SING N N 17 C9K C1B HB1 SING N N 18 C9K C4 H41 SING N N 19 C9K C4 H42 SING N N 20 C9K O H SING N N 21 # 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 C9K InChI InChI 1.03 "InChI=1S/C5H14N2O/c1-5(6)4-7-2-3-8/h5,7-8H,2-4,6H2,1H3/t5-/m0/s1" C9K InChIKey InChI 1.03 XALTWITXELVMHP-YFKPBYRVSA-N C9K SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)CNCCO" C9K SMILES CACTVS 3.385 "C[CH](N)CNCCO" C9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CNCCO)N" C9K SMILES "OpenEye OEToolkits" 2.0.6 "CC(CNCCO)N" # _pdbx_chem_comp_identifier.comp_id C9K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[[(2~{S})-2-azanylpropyl]amino]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C9K "Create component" 2017-11-23 EBI C9K "Initial release" 2018-07-18 RCSB C9K "Modify backbone" 2023-11-03 PDBE C9K "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id C9K _pdbx_chem_comp_pcm.modified_residue_id ? _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Non-standard residue" _pdbx_chem_comp_pcm.position "Amino-acid side chain and backbone" _pdbx_chem_comp_pcm.polypeptide_position C-terminal _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #