data_9V6 # _chem_comp.id 9V6 _chem_comp.name "(2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H19 Cl N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-16 _chem_comp.pdbx_modified_date 2019-04-12 _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 314.765 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9V6 _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 6AB2 _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 9V6 C15 C1 C 0 1 Y N N 326.948 30.722 200.755 4.472 0.394 -0.029 C15 9V6 1 9V6 C20 C2 C 0 1 Y N N 327.651 30.563 198.448 5.299 2.630 -0.246 C20 9V6 2 9V6 C21 C3 C 0 1 Y N N 327.410 29.963 199.687 4.237 1.750 -0.156 C21 9V6 3 9V6 C C4 C 0 1 N N N 320.389 34.300 206.716 -7.674 0.507 0.153 C 9V6 4 9V6 CA C5 C 0 1 N N S 320.957 32.910 207.046 -6.495 -0.430 0.110 CA 9V6 5 9V6 CB C6 C 0 1 N N N 320.356 31.873 206.092 -5.201 0.382 0.026 CB 9V6 6 9V6 CG C7 C 0 1 N N N 321.242 30.636 205.907 -4.000 -0.562 0.109 CG 9V6 7 9V6 CD C8 C 0 1 N N N 321.007 30.005 204.528 -2.706 0.250 0.025 CD 9V6 8 9V6 CE C9 C 0 1 N N N 322.243 29.267 204.005 -1.505 -0.693 0.107 CE 9V6 9 9V6 C11 C10 C 0 1 N N N 324.538 29.693 203.143 0.927 -0.541 0.079 C11 9V6 10 9V6 C14 C11 C 0 1 N N N 326.701 30.059 202.091 3.314 -0.566 0.068 C14 9V6 11 9V6 C16 C12 C 0 1 Y N N 326.723 32.101 200.580 5.770 -0.083 0.003 C16 9V6 12 9V6 C18 C13 C 0 1 Y N N 326.963 32.693 199.341 6.833 0.798 -0.086 C18 9V6 13 9V6 C19 C14 C 0 1 Y N N 327.424 31.924 198.278 6.596 2.155 -0.208 C19 9V6 14 9V6 N N1 N 0 1 N N N 320.577 32.602 208.429 -6.603 -1.302 -1.067 N 9V6 15 9V6 NZ N2 N 0 1 N N N 323.220 30.218 203.488 -0.266 0.084 0.027 NZ 9V6 16 9V6 O O1 O 0 1 N N N 319.524 34.480 205.675 -8.313 0.719 -0.851 O 9V6 17 9V6 OXT O2 O 0 1 N Y N 320.741 35.363 207.490 -8.015 1.106 1.304 OXT 9V6 18 9V6 O12 O3 O 0 1 N N N 324.723 28.479 203.161 0.975 -1.750 0.194 O12 9V6 19 9V6 O13 O4 O 0 1 N N N 325.588 30.598 202.808 2.066 0.174 0.005 O13 9V6 20 9V6 CL CL1 CL 0 0 N N N 326.145 33.071 201.915 6.066 -1.787 0.156 CL 9V6 21 9V6 H20 H1 H 0 1 N N N 328.014 29.969 197.622 5.115 3.690 -0.345 H20 9V6 22 9V6 H21 H2 H 0 1 N N N 327.584 28.905 199.815 3.223 2.122 -0.186 H21 9V6 23 9V6 HA H3 H 0 1 N N N 322.052 32.923 206.939 -6.483 -1.040 1.014 HA 9V6 24 9V6 HB2 H4 H 0 1 N N N 320.207 32.346 205.110 -5.173 0.924 -0.919 HB2 9V6 25 9V6 HB3 H5 H 0 1 N N N 319.384 31.550 206.494 -5.163 1.092 0.853 HB3 9V6 26 9V6 HG2 H6 H 0 1 N N N 321.002 29.899 206.688 -4.028 -1.103 1.054 HG2 9V6 27 9V6 HG3 H7 H 0 1 N N N 322.298 30.931 205.994 -4.037 -1.271 -0.718 HG3 9V6 28 9V6 HD2 H8 H 0 1 N N N 320.743 30.801 203.816 -2.678 0.792 -0.921 HD2 9V6 29 9V6 HD3 H9 H 0 1 N N N 320.175 29.290 204.604 -2.668 0.960 0.851 HD3 9V6 30 9V6 HE2 H10 H 0 1 N N N 321.942 28.582 203.199 -1.533 -1.235 1.053 HE2 9V6 31 9V6 HE3 H11 H 0 1 N N N 322.696 28.691 204.826 -1.543 -1.403 -0.719 HE3 9V6 32 9V6 H12 H12 H 0 1 N N N 326.516 28.989 201.918 3.358 -1.274 -0.759 H12 9V6 33 9V6 H13 H13 H 0 1 N N N 327.603 30.180 202.709 3.368 -1.106 1.013 H13 9V6 34 9V6 H18 H14 H 0 1 N N N 326.791 33.751 199.206 7.846 0.427 -0.061 H18 9V6 35 9V6 H19 H15 H 0 1 N N N 327.606 32.385 197.318 7.426 2.843 -0.278 H19 9V6 36 9V6 H H16 H 0 1 N N N 320.974 33.284 209.044 -6.616 -0.760 -1.918 H 9V6 37 9V6 H2 H17 H 0 1 N Y N 319.581 32.618 208.512 -5.858 -1.982 -1.084 H2 9V6 38 9V6 HZ H19 H 0 1 N N N 322.997 31.186 203.375 -0.304 1.049 -0.065 HZ 9V6 39 9V6 HXT H20 H 0 1 N Y N 320.302 36.144 207.174 -8.779 1.698 1.282 HXT 9V6 40 # # 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 9V6 C19 C20 DOUB Y N 1 9V6 C19 C18 SING Y N 2 9V6 C20 C21 SING Y N 3 9V6 C18 C16 DOUB Y N 4 9V6 C21 C15 DOUB Y N 5 9V6 C16 C15 SING Y N 6 9V6 C16 CL SING N N 7 9V6 C15 C14 SING N N 8 9V6 C14 O13 SING N N 9 9V6 O13 C11 SING N N 10 9V6 C11 O12 DOUB N N 11 9V6 C11 NZ SING N N 12 9V6 NZ CE SING N N 13 9V6 CE CD SING N N 14 9V6 CD CG SING N N 15 9V6 O C DOUB N N 16 9V6 CG CB SING N N 17 9V6 CB CA SING N N 18 9V6 C CA SING N N 19 9V6 C OXT SING N N 20 9V6 CA N SING N N 21 9V6 C20 H20 SING N N 22 9V6 C21 H21 SING N N 23 9V6 CA HA SING N N 24 9V6 CB HB2 SING N N 25 9V6 CB HB3 SING N N 26 9V6 CG HG2 SING N N 27 9V6 CG HG3 SING N N 28 9V6 CD HD2 SING N N 29 9V6 CD HD3 SING N N 30 9V6 CE HE2 SING N N 31 9V6 CE HE3 SING N N 32 9V6 C14 H12 SING N N 33 9V6 C14 H13 SING N N 34 9V6 C18 H18 SING N N 35 9V6 C19 H19 SING N N 36 9V6 N H SING N N 37 9V6 N H2 SING N N 38 9V6 NZ HZ SING N N 39 9V6 OXT HXT SING N N 40 # # 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 9V6 InChI InChI 1.03 "InChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1" 9V6 InChIKey InChI 1.03 YCQVFPIEKSYHFI-LBPRGKRZSA-N 9V6 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O" 9V6 SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O" 9V6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Cl" 9V6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Cl" # _pdbx_chem_comp_identifier.comp_id 9V6 _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~{S})-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic 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 9V6 "Create component" 2018-08-16 PDBJ 9V6 "Initial release" 2019-04-17 RCSB ##