data_9V0 # _chem_comp.id 9V0 _chem_comp.name "(2S)-2-azanyl-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H19 N5 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 321.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9V0 _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 6AB1 _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 9V0 C15 C1 C 0 1 Y N N 263.551 35.586 140.131 4.200 -0.495 0.037 C15 9V0 1 9V0 C20 C2 C 0 1 Y N N 263.203 37.497 138.674 6.601 -0.969 0.093 C20 9V0 2 9V0 C21 C3 C 0 1 Y N N 263.408 36.701 137.559 6.319 -2.298 0.210 C21 9V0 3 9V0 C22 C4 C 0 1 Y N N 263.692 35.353 137.731 5.001 -2.735 0.247 C22 9V0 4 9V0 C C5 C 0 1 N N N 255.927 38.448 145.652 -7.946 -0.412 -0.163 C 9V0 5 9V0 CA C6 C 0 1 N N S 257.022 37.368 145.725 -6.751 0.506 -0.114 CA 9V0 6 9V0 CB C7 C 0 1 N N N 256.503 35.928 145.595 -5.471 -0.328 -0.033 CB 9V0 7 9V0 CG C8 C 0 1 N N N 256.984 35.229 144.312 -4.255 0.597 -0.108 CG 9V0 8 9V0 CD C9 C 0 1 N N N 258.425 35.575 143.911 -2.974 -0.236 -0.027 CD 9V0 9 9V0 CE C10 C 0 1 N N N 258.915 34.819 142.671 -1.758 0.689 -0.102 CE 9V0 10 9V0 C11 C11 C 0 1 N N N 261.401 34.659 142.253 0.671 0.497 -0.072 C11 9V0 11 9V0 C14 C12 C 0 1 N N N 263.651 34.922 141.450 3.058 0.483 -0.057 C14 9V0 12 9V0 C16 C13 C 0 1 Y N N 263.267 36.952 139.957 5.540 -0.032 0.003 C16 9V0 13 9V0 C23 C14 C 0 1 Y N N 263.763 34.802 139.000 3.951 -1.830 0.160 C23 9V0 14 9V0 N N1 N 0 1 N N N 257.736 37.525 147.000 -6.848 1.372 1.069 N 9V0 15 9V0 NZ N2 N 0 1 N N N 260.164 35.425 142.236 -0.532 -0.109 -0.024 NZ 9V0 16 9V0 N17 N3 N 0 1 N N N 263.033 37.833 141.023 5.798 1.262 -0.112 N17 9V0 17 9V0 N18 N4 N 1 1 N N N 262.791 39.051 140.676 6.863 1.623 -0.138 N18 9V0 18 9V0 N19 N5 N -1 1 N N N 262.578 40.118 140.342 7.927 1.984 -0.165 N19 9V0 19 9V0 OXT O1 O 0 1 N Y N 256.116 39.615 146.313 -8.294 -0.999 -1.319 OXT 9V0 20 9V0 O O2 O 0 1 N N N 254.782 38.270 144.934 -8.590 -0.620 0.837 O 9V0 21 9V0 O12 O3 O 0 1 N N N 261.358 33.437 142.179 0.739 1.705 -0.179 O12 9V0 22 9V0 O13 O4 O 0 1 N N N 262.634 35.369 142.349 1.798 -0.236 0.000 O13 9V0 23 9V0 H20 H1 H 0 1 N N N 262.992 38.549 138.549 7.627 -0.632 0.069 H20 9V0 24 9V0 H21 H2 H 0 1 N N N 263.348 37.124 136.567 7.125 -3.014 0.279 H21 9V0 25 9V0 H22 H3 H 0 1 N N N 263.859 34.728 136.867 4.791 -3.791 0.340 H22 9V0 26 9V0 HA H4 H 0 1 N N N 257.728 37.548 144.901 -6.728 1.120 -1.014 HA 9V0 27 9V0 HB2 H5 H 0 1 N N N 255.403 35.951 145.590 -5.453 -0.876 0.910 HB2 9V0 28 9V0 HB3 H6 H 0 1 N N N 256.854 35.349 146.462 -5.443 -1.033 -0.863 HB3 9V0 29 9V0 HG2 H7 H 0 1 N N N 256.317 35.522 143.488 -4.272 1.145 -1.051 HG2 9V0 30 9V0 HG3 H8 H 0 1 N N N 256.920 34.142 144.467 -4.282 1.302 0.722 HG3 9V0 31 9V0 HD2 H9 H 0 1 N N N 259.089 35.329 144.753 -2.956 -0.784 0.915 HD2 9V0 32 9V0 HD3 H10 H 0 1 N N N 258.479 36.654 143.704 -2.946 -0.942 -0.857 HD3 9V0 33 9V0 HE2 H11 H 0 1 N N N 258.166 34.893 141.869 -1.776 1.236 -1.045 HE2 9V0 34 9V0 HE3 H12 H 0 1 N N N 259.081 33.761 142.921 -1.786 1.394 0.728 HE3 9V0 35 9V0 H13 H13 H 0 1 N N N 263.550 33.836 141.310 3.112 1.186 0.774 H13 9V0 36 9V0 H14 H14 H 0 1 N N N 264.635 35.145 141.887 3.122 1.028 -0.998 H14 9V0 37 9V0 H23 H15 H 0 1 N N N 263.986 33.751 139.113 2.931 -2.186 0.190 H23 9V0 38 9V0 H H16 H 0 1 N N N 258.072 38.463 147.081 -6.871 0.825 1.916 H 9V0 39 9V0 H2 H17 H 0 1 N Y N 257.113 37.328 147.757 -6.092 2.040 1.090 H2 9V0 40 9V0 HZ H19 H 0 1 N N N 260.172 36.375 141.923 -0.586 -1.074 0.061 HZ 9V0 41 9V0 HXT H21 H 0 1 N Y N 255.369 40.184 146.171 -9.067 -1.579 -1.302 HXT 9V0 42 # # 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 9V0 C21 C22 DOUB Y N 1 9V0 C21 C20 SING Y N 2 9V0 C22 C23 SING Y N 3 9V0 C20 C16 DOUB Y N 4 9V0 C23 C15 DOUB Y N 5 9V0 C16 C15 SING Y N 6 9V0 C16 N17 SING N N 7 9V0 C15 C14 SING N N 8 9V0 N19 N18 DOUB N N 9 9V0 N18 N17 DOUB N N 10 9V0 C14 O13 SING N N 11 9V0 O12 C11 DOUB N N 12 9V0 NZ C11 SING N N 13 9V0 NZ CE SING N N 14 9V0 C11 O13 SING N N 15 9V0 CE CD SING N N 16 9V0 CD CG SING N N 17 9V0 CG CB SING N N 18 9V0 O C DOUB N N 19 9V0 CB CA SING N N 20 9V0 C CA SING N N 21 9V0 C OXT SING N N 22 9V0 CA N SING N N 23 9V0 C20 H20 SING N N 24 9V0 C21 H21 SING N N 25 9V0 C22 H22 SING N N 26 9V0 CA HA SING N N 27 9V0 CB HB2 SING N N 28 9V0 CB HB3 SING N N 29 9V0 CG HG2 SING N N 30 9V0 CG HG3 SING N N 31 9V0 CD HD2 SING N N 32 9V0 CD HD3 SING N N 33 9V0 CE HE2 SING N N 34 9V0 CE HE3 SING N N 35 9V0 C14 H13 SING N N 36 9V0 C14 H14 SING N N 37 9V0 C23 H23 SING N N 38 9V0 N H SING N N 39 9V0 N H2 SING N N 40 9V0 NZ HZ SING N N 41 9V0 OXT HXT SING N N 42 # # 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 9V0 InChI InChI 1.03 "InChI=1S/C14H19N5O4/c15-11(13(20)21)6-3-4-8-17-14(22)23-9-10-5-1-2-7-12(10)18-19-16/h1-2,5,7,11H,3-4,6,8-9,15H2,(H,17,22)(H,20,21)/t11-/m0/s1" 9V0 InChIKey InChI 1.03 PGNICAOCNIVZRV-NSHDSACASA-N 9V0 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)OCc1ccccc1N=[N+]=[N-])C(O)=O" 9V0 SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)OCc1ccccc1N=[N+]=[N-])C(O)=O" 9V0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)N=[N+]=[N-]" 9V0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)N=[N+]=[N-]" # _pdbx_chem_comp_identifier.comp_id 9V0 _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-azidophenyl)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 9V0 "Create component" 2018-08-16 PDBJ 9V0 "Initial release" 2019-04-17 RCSB ##