data_DV7 # _chem_comp.id DV7 _chem_comp.name "L-(7-hydroxycoumarin-4-yl)ethylglycine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-09 _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 263.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DV7 _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 6BJZ _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 DV7 C C C 0 1 N N N Y N Y 15.244 51.276 38.985 -4.354 0.276 0.566 C DV7 1 DV7 O O O 0 1 N N N Y N Y 15.444 52.259 39.733 -4.629 1.394 0.933 O DV7 2 DV7 CA CA C 0 1 N N S Y N N 15.123 49.892 39.572 -3.393 0.074 -0.578 CA DV7 3 DV7 N N N 0 1 N N N Y Y N 16.101 49.804 40.568 -3.306 1.309 -1.368 N DV7 4 DV7 CB CB C 0 1 N N N N N N 13.845 49.511 40.281 -2.010 -0.277 -0.026 CB DV7 5 DV7 CG CG C 0 1 N N N N N N 14.066 48.130 40.962 -1.067 -0.604 -1.185 CG DV7 6 DV7 CD CD C 0 1 N N N N N N 14.072 46.994 39.931 0.296 -0.950 -0.641 CD DV7 7 DV7 CE2 CE2 C 0 1 Y N N N N N 12.836 46.588 39.376 1.272 0.098 -0.337 CE2 DV7 8 DV7 CZ3 CZ3 C 0 1 Y N N N N N 11.589 47.164 39.725 0.968 1.448 -0.542 CZ3 DV7 9 DV7 CH2 CH2 C 0 1 Y N N N N N 10.449 46.734 39.164 1.897 2.405 -0.250 CH2 DV7 10 DV7 CT CT C 0 1 Y N N N N N 10.468 45.698 38.242 3.147 2.045 0.251 CT DV7 11 DV7 OI OI O 0 1 N N N N N N 9.316 45.302 37.710 4.060 3.008 0.536 OI DV7 12 DV7 CH1 CH1 C 0 1 Y N N N N N 11.656 45.077 37.835 3.464 0.714 0.461 CH1 DV7 13 DV7 CZ2 CZ2 C 0 1 Y N N N N N 12.826 45.540 38.423 2.532 -0.271 0.170 CZ2 DV7 14 DV7 OH1 OH1 O 0 1 N N N N N N 14.006 44.911 38.033 2.822 -1.575 0.368 OH1 DV7 15 DV7 CZ1 CZ1 C 0 1 N N N N N N 15.220 45.321 38.572 1.931 -2.540 0.091 CZ1 DV7 16 DV7 CE1 CE1 C 0 1 N N N N N N 15.214 46.386 39.541 0.649 -2.242 -0.415 CE1 DV7 17 DV7 OH2 OH2 O 0 1 N N N N N N 16.207 44.734 38.175 2.236 -3.703 0.286 OH2 DV7 18 DV7 HA H2 H 0 1 N N N Y N N 15.320 49.155 38.780 -3.749 -0.738 -1.212 H2 DV7 19 DV7 H H3 H 0 1 N N N Y Y N 16.064 48.899 40.993 -2.978 2.078 -0.802 H3 DV7 20 DV7 H2 H4 H 0 1 N Y N Y Y N 17.004 49.945 40.162 -2.718 1.180 -2.178 H4 DV7 21 DV7 H6 H6 H 0 1 N N N N N N 13.600 50.267 41.041 -1.617 0.571 0.535 H6 DV7 22 DV7 H7 H7 H 0 1 N N N N N N 13.022 49.442 39.555 -2.091 -1.142 0.632 H7 DV7 23 DV7 H8 H8 H 0 1 N N N N N N 13.256 47.953 41.685 -1.460 -1.452 -1.746 H8 DV7 24 DV7 H9 H9 H 0 1 N N N N N N 15.032 48.141 41.489 -0.986 0.261 -1.843 H9 DV7 25 DV7 H10 H10 H 0 1 N N N N N N 11.556 47.961 40.453 0.002 1.733 -0.931 H10 DV7 26 DV7 H11 H11 H 0 1 N N N N N N 9.511 47.197 39.432 1.662 3.447 -0.409 H11 DV7 27 DV7 H12 H12 H 0 1 N N N N N N 8.604 45.810 38.080 4.010 3.342 1.443 H12 DV7 28 DV7 H13 H13 H 0 1 N N N N N N 11.662 44.282 37.104 4.435 0.443 0.849 H13 DV7 29 DV7 H14 H14 H 0 1 N N N N N N 16.151 46.709 39.969 -0.048 -3.039 -0.628 H14 DV7 30 DV7 OXT O1 O 0 1 N Y N Y N Y 15.137 51.418 37.661 -4.900 -0.785 1.179 O1 DV7 31 DV7 HXT H1 H 0 1 N Y N Y N Y 15.236 52.335 37.431 -5.510 -0.606 1.908 H1 DV7 32 # 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 DV7 OI CT SING N N 1 DV7 CH1 CT DOUB Y N 2 DV7 CH1 CZ2 SING Y N 3 DV7 OH1 CZ2 SING N N 4 DV7 OH1 CZ1 SING N N 5 DV7 OH2 CZ1 DOUB N N 6 DV7 CT CH2 SING Y N 7 DV7 CZ2 CE2 DOUB Y N 8 DV7 CZ1 CE1 SING N N 9 DV7 C CA SING N N 10 DV7 C O DOUB N N 11 DV7 CH2 CZ3 DOUB Y N 12 DV7 CE2 CZ3 SING Y N 13 DV7 CE2 CD SING N N 14 DV7 CE1 CD DOUB N N 15 DV7 CA CB SING N N 16 DV7 CA N SING N N 17 DV7 CD CG SING N N 18 DV7 CB CG SING N N 19 DV7 CA HA SING N N 20 DV7 N H SING N N 21 DV7 N H2 SING N N 22 DV7 CB H6 SING N N 23 DV7 CB H7 SING N N 24 DV7 CG H8 SING N N 25 DV7 CG H9 SING N N 26 DV7 CZ3 H10 SING N N 27 DV7 CH2 H11 SING N N 28 DV7 OI H12 SING N N 29 DV7 CH1 H13 SING N N 30 DV7 CE1 H14 SING N N 31 DV7 C OXT SING N N 32 DV7 OXT HXT SING N N 33 # 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 DV7 SMILES ACDLabs 12.01 "C(C(CCC=2c1ccc(O)cc1OC(C=2)=O)N)(=O)O" DV7 InChI InChI 1.03 "InChI=1S/C13H13NO5/c14-10(13(17)18)4-1-7-5-12(16)19-11-6-8(15)2-3-9(7)11/h2-3,5-6,10,15H,1,4,14H2,(H,17,18)/t10-/m0/s1" DV7 InChIKey InChI 1.03 QEQAKQQRJFWPOR-JTQLQIEISA-N DV7 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O" DV7 SMILES CACTVS 3.385 "N[CH](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O" DV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1O)OC(=O)C=C2CC[C@@H](C(=O)O)N" DV7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1O)OC(=O)C=C2CCC(C(=O)O)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 DV7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid" DV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-4-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)butanoic 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 DV7 "Create component" 2017-11-09 RCSB DV7 "Modify name" 2017-12-05 RCSB DV7 "Initial release" 2018-11-14 RCSB DV7 "Other modification" 2020-02-14 RCSB DV7 "Modify synonyms" 2021-03-01 PDBE DV7 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DV7 _pdbx_chem_comp_synonyms.name "(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #