data_CWL # _chem_comp.id CWL _chem_comp.name "(3R)-3-[(1R)-1-azanylethyl]nonanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H21 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-24 _chem_comp.pdbx_modified_date 2020-02-21 _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 231.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWL _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 6K37 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CWL OAD O1 O 0 1 N N N 8.767 -13.055 -13.422 -4.289 -0.305 -1.312 OAD CWL 1 CWL CAN C1 C 0 1 N N N 8.217 -13.744 -12.517 -4.390 0.529 -0.444 CAN CWL 2 CWL OAF O2 O 0 1 N N N 7.544 -14.795 -12.664 -5.603 0.966 -0.071 OAF CWL 3 CWL CAL C2 C 0 1 N N N 8.322 -13.239 -11.091 -3.154 1.074 0.224 CAL CWL 4 CWL CAP C3 C 0 1 N N R 9.174 -11.994 -11.019 -1.938 0.247 -0.199 CAP CWL 5 CWL CAO C4 C 0 1 N N R 10.609 -12.145 -11.646 -2.021 -1.143 0.434 CAO CWL 6 CWL CAA C5 C 0 1 N N N 11.137 -13.540 -11.425 -2.196 -1.005 1.947 CAA CWL 7 CWL NAB N1 N 0 1 N N N 10.727 -11.851 -13.077 -3.169 -1.869 -0.127 NAB CWL 8 CWL CAK C6 C 0 1 N N N 9.333 -11.583 -9.558 -0.659 0.944 0.268 CAK CWL 9 CWL CAI C7 C 0 1 N N N 8.018 -11.699 -8.827 0.559 0.177 -0.250 CAI CWL 10 CWL CAG C8 C 0 1 N N N 8.340 -11.771 -7.362 1.835 0.806 0.312 CAG CWL 11 CWL CAH C9 C 0 1 N N N 8.891 -10.429 -6.836 3.053 0.038 -0.207 CAH CWL 12 CWL CAJ C10 C 0 1 N N N 7.954 -9.794 -5.805 4.329 0.668 0.355 CAJ CWL 13 CWL CAM C11 C 0 1 N N N 8.736 -9.227 -4.631 5.529 -0.088 -0.155 CAM CWL 14 CWL OAE O3 O 0 1 N N N 8.706 -7.993 -4.471 5.378 -1.033 -0.893 OAE CWL 15 CWL OAC O4 O 0 1 N N N 9.256 -10.051 -3.853 6.765 0.288 0.209 OAC CWL 16 CWL H1 H1 H 0 1 N N N 7.499 -15.016 -13.587 -6.366 0.584 -0.526 H1 CWL 17 CWL H2 H2 H 0 1 N N N 7.314 -13.007 -10.716 -3.008 2.112 -0.073 H2 CWL 18 CWL H3 H3 H 0 1 N N N 8.775 -14.022 -10.465 -3.272 1.018 1.306 H3 CWL 19 CWL H4 H4 H 0 1 N N N 8.657 -11.184 -11.553 -1.924 0.152 -1.285 H4 CWL 20 CWL H5 H5 H 0 1 N N N 11.267 -11.452 -11.101 -1.105 -1.694 0.222 H5 CWL 21 CWL H6 H6 H 0 1 N N N 11.064 -13.796 -10.358 -3.157 -0.537 2.161 H6 CWL 22 CWL H7 H7 H 0 1 N N N 10.543 -14.254 -12.015 -2.162 -1.992 2.409 H7 CWL 23 CWL H8 H8 H 0 1 N N N 12.189 -13.588 -11.742 -1.393 -0.388 2.351 H8 CWL 24 CWL H9 H9 H 0 1 N N N 10.384 -10.929 -13.258 -3.028 -2.068 -1.106 H9 CWL 25 CWL H10 H10 H 0 1 N N N 11.687 -11.909 -13.351 -3.350 -2.716 0.391 H10 CWL 26 CWL H12 H12 H 0 1 N N N 10.073 -12.239 -9.077 -0.638 1.963 -0.119 H12 CWL 27 CWL H13 H13 H 0 1 N N N 9.682 -10.541 -9.512 -0.636 0.969 1.357 H13 CWL 28 CWL H14 H14 H 0 1 N N N 7.391 -10.819 -9.034 0.495 -0.863 0.068 H14 CWL 29 CWL H15 H15 H 0 1 N N N 7.488 -12.610 -9.143 0.580 0.222 -1.339 H15 CWL 30 CWL H16 H16 H 0 1 N N N 7.424 -12.023 -6.807 1.898 1.846 -0.007 H16 CWL 31 CWL H17 H17 H 0 1 N N N 9.095 -12.555 -7.200 1.814 0.761 1.400 H17 CWL 32 CWL H18 H18 H 0 1 N N N 9.870 -10.606 -6.366 2.990 -1.002 0.112 H18 CWL 33 CWL H19 H19 H 0 1 N N N 9.010 -9.737 -7.683 3.075 0.084 -1.296 H19 CWL 34 CWL H20 H20 H 0 1 N N N 7.388 -8.982 -6.286 4.393 1.708 0.036 H20 CWL 35 CWL H21 H21 H 0 1 N N N 7.255 -10.559 -5.435 4.308 0.622 1.444 H21 CWL 36 CWL H22 H22 H 0 1 N N N 9.631 -9.593 -3.110 7.503 -0.227 -0.144 H22 CWL 37 # # 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 CWL OAD CAN DOUB N N 1 CWL NAB CAO SING N N 2 CWL OAF CAN SING N N 3 CWL CAN CAL SING N N 4 CWL CAO CAA SING N N 5 CWL CAO CAP SING N N 6 CWL CAL CAP SING N N 7 CWL CAP CAK SING N N 8 CWL CAK CAI SING N N 9 CWL CAI CAG SING N N 10 CWL CAG CAH SING N N 11 CWL CAH CAJ SING N N 12 CWL CAJ CAM SING N N 13 CWL CAM OAE DOUB N N 14 CWL CAM OAC SING N N 15 CWL OAF H1 SING N N 16 CWL CAL H2 SING N N 17 CWL CAL H3 SING N N 18 CWL CAP H4 SING N N 19 CWL CAO H5 SING N N 20 CWL CAA H6 SING N N 21 CWL CAA H7 SING N N 22 CWL CAA H8 SING N N 23 CWL NAB H9 SING N N 24 CWL NAB H10 SING N N 25 CWL CAK H12 SING N N 26 CWL CAK H13 SING N N 27 CWL CAI H14 SING N N 28 CWL CAI H15 SING N N 29 CWL CAG H16 SING N N 30 CWL CAG H17 SING N N 31 CWL CAH H18 SING N N 32 CWL CAH H19 SING N N 33 CWL CAJ H20 SING N N 34 CWL CAJ H21 SING N N 35 CWL OAC H22 SING N N 36 # # 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 CWL InChI InChI 1.03 "InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1" CWL InChIKey InChI 1.03 NHQUUILSXUJSSP-RKDXNWHRSA-N CWL SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N)[C@H](CCCCCC(O)=O)CC(O)=O" CWL SMILES CACTVS 3.385 "C[CH](N)[CH](CCCCCC(O)=O)CC(O)=O" CWL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@H](CCCCCC(=O)O)CC(=O)O)N" CWL SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(CCCCCC(=O)O)CC(=O)O)N" # _pdbx_chem_comp_identifier.comp_id CWL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{R})-3-[(1~{R})-1-azanylethyl]nonanedioic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CWL "Create component" 2019-05-24 PDBJ CWL "Initial release" 2020-02-26 RCSB ##