data_N10 # _chem_comp.id N10 _chem_comp.name "O-[(HEXYLAMINO)CARBONYL]-L-SERINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-31 _chem_comp.pdbx_modified_date 2011-06-04 _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 232.277 _chem_comp.one_letter_code S _chem_comp.three_letter_code N10 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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.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 N10 C1 C1 C 0 1 N N N 21.880 58.021 31.018 -0.433 -0.303 0.119 C1 N10 1 N10 O2 O2 O 0 1 N N N 22.444 57.724 32.074 -0.508 -1.358 0.717 O2 N10 2 N10 N N N 0 1 N N N 23.706 60.288 32.512 -3.965 1.869 0.318 N N10 3 N10 CA CA C 0 1 N N S 23.894 60.681 31.111 -3.973 0.589 -0.403 CA N10 4 N10 CB CB C 0 1 N N N 23.516 59.532 30.190 -2.819 -0.284 0.094 CB N10 5 N10 OG OG O 0 1 N N N 22.151 59.141 30.354 -1.556 0.343 -0.250 OG N10 6 N10 N1 N1 N 0 1 N N N 20.947 57.330 30.383 0.773 0.224 -0.170 N1 N10 7 N10 CA1 CA1 C 0 1 N N N 20.455 56.029 30.798 1.995 -0.478 0.232 CA1 N10 8 N10 CB2 CB2 C 0 1 N N N 20.879 54.922 29.859 3.216 0.328 -0.213 CB2 N10 9 N10 CG3 CG3 C 0 1 N N N 22.388 54.657 29.844 4.492 -0.405 0.206 CG3 N10 10 N10 CD4 CD4 C 0 1 N N N 22.907 53.652 28.811 5.714 0.401 -0.239 CD4 N10 11 N10 CG5 CG5 C 0 1 N N N 24.401 53.443 28.895 6.989 -0.332 0.181 CG5 N10 12 N10 CD6 CD6 C 0 1 N N N 24.898 52.429 27.861 8.211 0.474 -0.265 CD6 N10 13 N10 C C C 0 1 N N N 23.090 61.899 30.720 -5.281 -0.118 -0.156 C N10 14 N10 O O O 0 1 N N N 23.435 62.566 29.763 -5.959 0.182 0.797 O N10 15 N10 OXT OXT O 0 1 N Y N 21.999 62.168 31.427 -5.692 -1.081 -0.996 OXT N10 16 N10 HN1A 1HN H 0 0 N N N 23.663 59.291 32.576 -4.678 2.489 -0.037 HN1A N10 17 N10 HN2 2HN H 0 1 N Y N 24.473 60.624 33.058 -4.073 1.725 1.311 HN2 N10 18 N10 HA HA H 0 1 N N N 24.959 60.936 31.005 -3.856 0.773 -1.471 HA N10 19 N10 HB1 1HB H 0 1 N N N 23.667 59.852 29.148 -2.888 -0.394 1.176 HB1 N10 20 N10 HB2 2HB H 0 1 N N N 24.151 58.670 30.442 -2.878 -1.266 -0.376 HB2 N10 21 N10 HN1 HN1 H 0 1 N N N 20.552 57.733 29.557 0.833 1.069 -0.643 HN1 N10 22 N10 HA11 1HA1 H 0 0 N N N 20.854 55.809 31.799 2.009 -0.591 1.316 HA11 N10 23 N10 HA12 2HA1 H 0 0 N N N 19.356 56.069 30.795 2.019 -1.462 -0.236 HA12 N10 24 N10 HB21 1HB2 H 0 0 N N N 20.376 53.997 30.176 3.202 0.441 -1.297 HB21 N10 25 N10 HB22 2HB2 H 0 0 N N N 20.600 55.240 28.844 3.193 1.312 0.255 HB22 N10 26 N10 HG31 1HG3 H 0 0 N N N 22.882 55.618 29.636 4.506 -0.518 1.290 HG31 N10 27 N10 HG32 2HG3 H 0 0 N N N 22.614 54.210 30.823 4.516 -1.389 -0.262 HG32 N10 28 N10 HD41 1HD4 H 0 0 N N N 22.411 52.686 28.988 5.699 0.514 -1.323 HD41 N10 29 N10 HD42 2HD4 H 0 0 N N N 22.683 54.056 27.813 5.690 1.385 0.229 HD42 N10 30 N10 HG51 1HG5 H 0 0 N N N 24.901 54.405 28.712 7.004 -0.445 1.265 HG51 N10 31 N10 HG52 2HG5 H 0 0 N N N 24.635 53.051 29.896 7.013 -1.316 -0.287 HG52 N10 32 N10 HD61 1HD6 H 0 0 N N N 25.017 52.926 26.887 8.196 0.587 -1.349 HD61 N10 33 N10 HD62 2HD6 H 0 0 N N N 25.867 52.020 28.185 8.187 1.458 0.204 HD62 N10 34 N10 HD63 3HD6 H 0 0 N N N 24.167 51.612 27.768 9.120 -0.049 0.034 HD63 N10 35 N10 HXT HXT H 0 1 N Y N 21.567 62.933 31.065 -6.538 -1.506 -0.797 HXT N10 36 # 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 N10 C1 OG SING N N 1 N10 C1 N1 SING N N 2 N10 C1 O2 DOUB N N 3 N10 N CA SING N N 4 N10 N HN1A SING N N 5 N10 N HN2 SING N N 6 N10 CA CB SING N N 7 N10 CA C SING N N 8 N10 CA HA SING N N 9 N10 CB OG SING N N 10 N10 CB HB1 SING N N 11 N10 CB HB2 SING N N 12 N10 N1 CA1 SING N N 13 N10 N1 HN1 SING N N 14 N10 CA1 CB2 SING N N 15 N10 CA1 HA11 SING N N 16 N10 CA1 HA12 SING N N 17 N10 CB2 CG3 SING N N 18 N10 CB2 HB21 SING N N 19 N10 CB2 HB22 SING N N 20 N10 CG3 CD4 SING N N 21 N10 CG3 HG31 SING N N 22 N10 CG3 HG32 SING N N 23 N10 CD4 CG5 SING N N 24 N10 CD4 HD41 SING N N 25 N10 CD4 HD42 SING N N 26 N10 CG5 CD6 SING N N 27 N10 CG5 HG51 SING N N 28 N10 CG5 HG52 SING N N 29 N10 CD6 HD61 SING N N 30 N10 CD6 HD62 SING N N 31 N10 CD6 HD63 SING N N 32 N10 C O DOUB N N 33 N10 C OXT SING N N 34 N10 OXT HXT SING N N 35 # 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 N10 SMILES ACDLabs 10.04 "O=C(O)C(N)COC(=O)NCCCCCC" N10 SMILES_CANONICAL CACTVS 3.341 "CCCCCCNC(=O)OC[C@H](N)C(O)=O" N10 SMILES CACTVS 3.341 "CCCCCCNC(=O)OC[CH](N)C(O)=O" N10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCNC(=O)OC[C@@H](C(=O)O)N" N10 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCNC(=O)OCC(C(=O)O)N" N10 InChI InChI 1.03 "InChI=1S/C10H20N2O4/c1-2-3-4-5-6-12-10(15)16-7-8(11)9(13)14/h8H,2-7,11H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1" N10 InChIKey InChI 1.03 XOZLSURLRCSCTN-QMMMGPOBSA-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 N10 "SYSTEMATIC NAME" ACDLabs 10.04 "O-(hexylcarbamoyl)-L-serine" N10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(hexylcarbamoyloxy)propanoic 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 N10 "Create component" 2007-05-31 RCSB N10 "Modify descriptor" 2011-06-04 RCSB #