data_NLO # _chem_comp.id NLO _chem_comp.name O-METHYL-L-NORLEUCINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-27 _chem_comp.pdbx_modified_date 2023-11-03 _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 145.199 _chem_comp.one_letter_code L _chem_comp.three_letter_code NLO _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 ? _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.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 NLO N N N 0 1 N N N Y Y N 33.798 6.021 11.000 1.937 -0.340 -0.063 N NLO 1 NLO CA CA C 0 1 N N S Y N N 34.987 5.357 10.490 0.501 -0.515 -0.320 CA NLO 2 NLO C C C 0 1 N N N Y N Y 36.150 6.336 10.641 0.167 0.015 -1.690 C NLO 3 NLO O O O 0 1 N N N Y N Y 35.896 7.538 10.720 0.807 0.928 -2.157 O NLO 4 NLO CB CB C 0 1 N N N N N N 34.723 4.964 9.027 -0.301 0.249 0.733 CB NLO 5 NLO CG CG C 0 1 N N N N N N 35.936 4.370 8.298 0.037 -0.290 2.124 CG NLO 6 NLO CD CD C 0 1 N N N N N N 35.624 4.072 6.826 -0.765 0.474 3.178 CD NLO 7 NLO CE CE C 0 1 N N N N N N 34.583 2.963 6.651 -0.426 -0.064 4.569 CE NLO 8 NLO OXT OH O 0 1 N N N Y N Y 37.406 5.791 10.682 -0.841 -0.524 -2.391 OH NLO 9 NLO C1 C1 C 0 1 N N N N N N 38.424 6.774 10.774 -1.163 -0.012 -3.711 C1 NLO 10 NLO H H H 0 1 N N N Y Y N 33.833 7.031 11.027 2.123 0.649 -0.119 H NLO 11 NLO H2 H2 H 0 1 N Y N Y Y N 33.622 6.922 10.556 2.096 -0.611 0.895 H2 NLO 12 NLO HA HA H 0 1 N N N Y N N 35.200 4.463 11.079 0.250 -1.575 -0.270 HA NLO 13 NLO HB2 HB2 H 0 1 N N N N N N 33.917 4.230 9.025 -1.366 0.119 0.543 HB2 NLO 14 NLO HB3 HB3 H 0 1 N N N N N N 34.377 5.843 8.485 -0.050 1.308 0.683 HB3 NLO 15 NLO HG2 HG2 H 0 1 N N N N N N 36.756 5.087 8.307 1.103 -0.160 2.314 HG2 NLO 16 NLO HG3 HG3 H 0 1 N N N N N N 36.259 3.458 8.801 -0.213 -1.349 2.174 HG3 NLO 17 NLO HD2 HD2 H 0 1 N N N N N N 35.267 4.980 6.338 -1.830 0.345 2.988 HD2 NLO 18 NLO HD3 HD3 H 0 1 N N N N N N 36.547 3.756 6.337 -0.514 1.534 3.128 HD3 NLO 19 NLO HE1 HE1 H 0 1 N N N N N N 34.501 2.711 5.593 -0.998 0.480 5.319 HE1 NLO 20 NLO HE2 HE2 H 0 1 N N N N N N 34.886 2.074 7.205 -0.677 -1.124 4.619 HE2 NLO 21 NLO HE3 HE3 H 0 1 N N N N N N 33.606 3.295 7.002 0.639 0.065 4.759 HE3 NLO 22 NLO H11 H11 H 0 1 N N N N N N 38.350 7.480 9.944 -2.004 -0.570 -4.123 H11 NLO 23 NLO H12 H12 H 0 1 N N N N N N 39.395 6.280 10.732 -1.429 1.042 -3.637 H12 NLO 24 NLO H13 H13 H 0 1 N N N N N N 38.345 7.314 11.719 -0.298 -0.123 -4.365 H13 NLO 25 # 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 NLO N CA SING N N 1 NLO N H SING N N 2 NLO N H2 SING N N 3 NLO CA C SING N N 4 NLO CA CB SING N N 5 NLO CA HA SING N N 6 NLO C O DOUB N N 7 NLO C OXT SING N N 8 NLO CB CG SING N N 9 NLO CB HB2 SING N N 10 NLO CB HB3 SING N N 11 NLO CG CD SING N N 12 NLO CG HG2 SING N N 13 NLO CG HG3 SING N N 14 NLO CD CE SING N N 15 NLO CD HD2 SING N N 16 NLO CD HD3 SING N N 17 NLO CE HE1 SING N N 18 NLO CE HE2 SING N N 19 NLO CE HE3 SING N N 20 NLO OXT C1 SING N N 21 NLO C1 H11 SING N N 22 NLO C1 H12 SING N N 23 NLO C1 H13 SING N N 24 # 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 NLO SMILES ACDLabs 10.04 "O=C(OC)C(N)CCCC" NLO SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](N)C(=O)OC" NLO SMILES CACTVS 3.341 "CCCC[CH](N)C(=O)OC" NLO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](C(=O)OC)N" NLO SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(C(=O)OC)N" NLO InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1" NLO InChIKey InChI 1.03 TVZNFYXAPXOARC-LURJTMIESA-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 NLO "SYSTEMATIC NAME" ACDLabs 10.04 "methyl L-norleucinate" NLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-2-aminohexanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NLO "Create component" 2004-01-27 RCSB NLO "Modify descriptor" 2011-06-04 RCSB NLO "Modify backbone" 2023-11-03 PDBE #