data_AYC # _chem_comp.id AYC _chem_comp.name "ALAREMYCIN 2" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 187.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AYC _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 2WOQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 AYC OAD OAD O 0 1 N N N -21.720 23.384 17.529 3.650 -1.105 0.815 OAD AYC 1 AYC CAQ CAQ C 0 1 N N N -22.637 23.380 18.355 3.540 0.036 0.418 CAQ AYC 2 AYC CAB CAB C 0 1 N N N -22.751 24.475 19.368 4.702 0.988 0.532 CAB AYC 3 AYC NAP NAP N 0 1 N N N -23.538 22.410 18.532 2.381 0.450 -0.130 NAP AYC 4 AYC CAR CAR C 0 1 N N R -23.749 21.206 17.717 1.253 -0.478 -0.246 CAR AYC 5 AYC CAA CAA C 0 1 N N N -23.444 19.911 18.434 1.397 -1.298 -1.530 CAA AYC 6 AYC CAU CAU C 0 1 N N N -23.260 21.283 16.273 -0.036 0.302 -0.290 CAU AYC 7 AYC CAM CAM C 0 1 N N N -23.949 22.277 15.387 -1.339 -0.378 0.042 CAM AYC 8 AYC CAL CAL C 0 1 N N N -25.088 21.570 14.593 -2.485 0.629 -0.078 CAL AYC 9 AYC CAS CAS C 0 1 N N N -25.684 22.495 13.536 -3.788 -0.051 0.255 CAS AYC 10 AYC OAG OAG O 0 1 N N N -25.165 23.595 13.236 -4.936 0.643 0.215 OAG AYC 11 AYC OAE OAE O 0 1 N N N -26.702 22.090 12.995 -3.800 -1.221 0.556 OAE AYC 12 AYC OXT OXT O 0 1 N Y N -22.340 20.489 15.838 -0.025 1.471 -0.592 OXT AYC 13 AYC HAB1 HAB1 H 0 0 N N N -22.779 24.040 20.378 5.313 0.927 -0.369 HAB1 AYC 14 AYC HAB2 HAB2 H 0 0 N N N -21.883 25.146 19.282 4.328 2.006 0.649 HAB2 AYC 15 AYC HAB3 HAB3 H 0 0 N N N -23.675 25.045 19.189 5.307 0.722 1.399 HAB3 AYC 16 AYC HAP HAP H 0 1 N N N -24.146 22.517 19.319 2.293 1.362 -0.448 HAP AYC 17 AYC HAR HAR H 0 1 N N N -24.840 21.185 17.581 1.243 -1.148 0.613 HAR AYC 18 AYC HAA1 HAA1 H 0 0 N N N -23.370 19.094 17.701 0.558 -1.988 -1.617 HAA1 AYC 19 AYC HAA2 HAA2 H 0 0 N N N -22.490 20.007 18.974 1.407 -0.627 -2.390 HAA2 AYC 20 AYC HAA3 HAA3 H 0 0 N N N -24.250 19.690 19.149 2.330 -1.861 -1.498 HAA3 AYC 21 AYC HAM1 HAM1 H 0 0 N N N -24.378 23.081 16.004 -1.506 -1.202 -0.651 HAM1 AYC 22 AYC HAM2 HAM2 H 0 0 N N N -23.221 22.702 14.680 -1.299 -0.763 1.061 HAM2 AYC 23 AYC HAL1 HAL1 H 0 0 N N N -24.675 20.680 14.095 -2.318 1.453 0.616 HAL1 AYC 24 AYC HAL2 HAL2 H 0 0 N N N -25.883 21.291 15.300 -2.525 1.014 -1.097 HAL2 AYC 25 AYC HAG HAG H 0 1 N N N -25.682 24.015 12.558 -5.747 0.164 0.437 HAG AYC 26 # # 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 AYC OAD CAQ DOUB N N 1 AYC CAQ CAB SING N N 2 AYC CAQ NAP SING N N 3 AYC NAP CAR SING N N 4 AYC CAR CAA SING N N 5 AYC CAR CAU SING N N 6 AYC CAU CAM SING N N 7 AYC CAU OXT DOUB N N 8 AYC CAM CAL SING N N 9 AYC CAL CAS SING N N 10 AYC CAS OAG SING N N 11 AYC CAS OAE DOUB N N 12 AYC CAB HAB1 SING N N 13 AYC CAB HAB2 SING N N 14 AYC CAB HAB3 SING N N 15 AYC NAP HAP SING N N 16 AYC CAR HAR SING N N 17 AYC CAA HAA1 SING N N 18 AYC CAA HAA2 SING N N 19 AYC CAA HAA3 SING N N 20 AYC CAM HAM1 SING N N 21 AYC CAM HAM2 SING N N 22 AYC CAL HAL1 SING N N 23 AYC CAL HAL2 SING N N 24 AYC OAG HAG SING N N 25 # # 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 AYC SMILES ACDLabs 10.04 "O=C(C(NC(=O)C)C)CCC(=O)O" AYC SMILES_CANONICAL CACTVS 3.352 "C[C@@H](NC(C)=O)C(=O)CCC(O)=O" AYC SMILES CACTVS 3.352 "C[CH](NC(C)=O)C(=O)CCC(O)=O" AYC SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@H](C(=O)CCC(=O)O)NC(=O)C" AYC SMILES "OpenEye OEToolkits" 1.6.1 "CC(C(=O)CCC(=O)O)NC(=O)C" AYC InChI InChI 1.03 "InChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/t5-/m1/s1" AYC InChIKey InChI 1.03 QSRUAKBTZTXXLM-RXMQYKEDSA-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 AYC "SYSTEMATIC NAME" ACDLabs 10.04 "(5R)-5-(acetylamino)-4-oxohexanoic acid" AYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5R)-5-acetamido-4-oxo-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 AYC "Create component" 2009-07-27 EBI AYC "Modify descriptor" 2011-06-04 RCSB AYC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AYC _pdbx_chem_comp_synonyms.name "(5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##