data_ZZI # _chem_comp.id ZZI _chem_comp.name "(2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H21 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-03 _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 219.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZI _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 2WPB _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 ZZI CAA CAA C 0 1 N N N -10.958 -35.459 38.278 4.832 -1.088 -0.511 CAA ZZI 1 ZZI CAB CAB C 0 1 N N N -11.376 -36.424 39.402 3.535 -0.821 0.255 CAB ZZI 2 ZZI CAC CAC C 0 1 N N N -10.278 -37.471 39.696 2.516 -0.166 -0.679 CAC ZZI 3 ZZI NAH NAH N 0 1 N N N -10.043 -37.611 41.149 1.274 0.089 0.054 NAH ZZI 4 ZZI CAG CAG C 0 1 N N N -10.396 -38.896 41.755 1.085 1.363 0.753 CAG ZZI 5 ZZI CAF CAF C 0 1 N N N -11.820 -38.815 42.291 0.585 2.418 -0.235 CAF ZZI 6 ZZI CAE CAE C 0 1 N N N -12.036 -39.929 43.296 0.526 3.780 0.459 CAE ZZI 7 ZZI CAI CAI C 0 1 N N N -9.545 -36.592 41.868 0.305 -0.847 0.086 CAI ZZI 8 ZZI OAD OAD O 0 1 N N N -9.236 -35.511 41.368 0.504 -1.942 -0.397 OAD ZZI 9 ZZI CAJ CAJ C 0 1 N N R -9.333 -36.829 43.386 -1.024 -0.535 0.723 CAJ ZZI 10 ZZI OAN OAN O 0 1 N N N -9.741 -35.686 44.170 -1.309 -1.505 1.733 OAN ZZI 11 ZZI CAK CAK C 0 1 N N R -7.855 -37.139 43.633 -2.122 -0.572 -0.343 CAK ZZI 12 ZZI OAO OAO O 0 1 N N N -7.555 -38.352 42.932 -1.774 0.307 -1.415 OAO ZZI 13 ZZI CAL CAL C 0 1 N N N -7.579 -37.321 45.129 -3.448 -0.124 0.275 CAL ZZI 14 ZZI OAM OAM O 0 1 N N N -8.113 -38.578 45.552 -4.494 -0.269 -0.688 OAM ZZI 15 ZZI HAA1 HAA1 H 0 0 N N N -10.858 -34.442 38.685 5.558 -1.554 0.155 HAA1 ZZI 16 ZZI HAA2 HAA2 H 0 0 N N N -9.994 -35.782 37.858 4.628 -1.753 -1.350 HAA2 ZZI 17 ZZI HAA3 HAA3 H 0 0 N N N -11.723 -35.464 37.488 5.234 -0.146 -0.884 HAA3 ZZI 18 ZZI HAB1 HAB1 H 0 0 N N N -11.562 -35.841 40.316 3.133 -1.763 0.628 HAB1 ZZI 19 ZZI HAB2 HAB2 H 0 0 N N N -12.282 -36.958 39.078 3.739 -0.156 1.094 HAB2 ZZI 20 ZZI HAC1 HAC1 H 0 0 N N N -10.597 -38.443 39.292 2.918 0.776 -1.052 HAC1 ZZI 21 ZZI HAC2 HAC2 H 0 0 N N N -9.343 -37.136 39.223 2.312 -0.832 -1.518 HAC2 ZZI 22 ZZI HAG1 HAG1 H 0 0 N N N -10.330 -39.692 40.999 0.351 1.235 1.550 HAG1 ZZI 23 ZZI HAG2 HAG2 H 0 0 N N N -9.701 -39.123 42.577 2.033 1.687 1.182 HAG2 ZZI 24 ZZI HAF1 HAF1 H 0 0 N N N -11.975 -37.842 42.780 1.266 2.472 -1.084 HAF1 ZZI 25 ZZI HAF2 HAF2 H 0 0 N N N -12.535 -38.921 41.461 -0.411 2.145 -0.585 HAF2 ZZI 26 ZZI HAE1 HAE1 H 0 0 N N N -12.088 -40.893 42.770 -0.220 3.751 1.253 HAE1 ZZI 27 ZZI HAE2 HAE2 H 0 0 N N N -11.199 -39.946 44.010 1.502 4.013 0.885 HAE2 ZZI 28 ZZI HAE3 HAE3 H 0 0 N N N -12.977 -39.756 43.838 0.254 4.546 -0.267 HAE3 ZZI 29 ZZI HAJ HAJ H 0 1 N N N -9.959 -37.677 43.700 -0.988 0.457 1.172 HAJ ZZI 30 ZZI HAN HAN H 0 1 N N N -9.831 -35.942 45.081 -1.356 -2.413 1.404 HAN ZZI 31 ZZI HAK HAK H 0 1 N N N -7.227 -36.308 43.278 -2.223 -1.588 -0.725 HAK ZZI 32 ZZI HAO HAO H 0 1 N N N -7.489 -38.172 42.001 -1.647 1.227 -1.144 HAO ZZI 33 ZZI HAL1 HAL1 H 0 0 N N N -6.494 -37.301 45.310 -3.668 -0.739 1.147 HAL1 ZZI 34 ZZI HAL2 HAL2 H 0 0 N N N -8.054 -36.506 45.696 -3.374 0.921 0.576 HAL2 ZZI 35 ZZI HAM HAM H 0 1 N N N -8.231 -39.142 44.797 -5.366 -0.003 -0.364 HAM ZZI 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 ZZI CAA CAB SING N N 1 ZZI CAB CAC SING N N 2 ZZI CAC NAH SING N N 3 ZZI NAH CAG SING N N 4 ZZI NAH CAI SING N N 5 ZZI CAG CAF SING N N 6 ZZI CAF CAE SING N N 7 ZZI CAI OAD DOUB N N 8 ZZI CAI CAJ SING N N 9 ZZI CAJ OAN SING N N 10 ZZI CAJ CAK SING N N 11 ZZI CAK OAO SING N N 12 ZZI CAK CAL SING N N 13 ZZI CAL OAM SING N N 14 ZZI CAA HAA1 SING N N 15 ZZI CAA HAA2 SING N N 16 ZZI CAA HAA3 SING N N 17 ZZI CAB HAB1 SING N N 18 ZZI CAB HAB2 SING N N 19 ZZI CAC HAC1 SING N N 20 ZZI CAC HAC2 SING N N 21 ZZI CAG HAG1 SING N N 22 ZZI CAG HAG2 SING N N 23 ZZI CAF HAF1 SING N N 24 ZZI CAF HAF2 SING N N 25 ZZI CAE HAE1 SING N N 26 ZZI CAE HAE2 SING N N 27 ZZI CAE HAE3 SING N N 28 ZZI CAJ HAJ SING N N 29 ZZI OAN HAN SING N N 30 ZZI CAK HAK SING N N 31 ZZI OAO HAO SING N N 32 ZZI CAL HAL1 SING N N 33 ZZI CAL HAL2 SING N N 34 ZZI OAM HAM 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 ZZI SMILES ACDLabs 10.04 "O=C(N(CCC)CCC)C(O)C(O)CO" ZZI SMILES_CANONICAL CACTVS 3.352 "CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO" ZZI SMILES CACTVS 3.352 "CCCN(CCC)C(=O)[CH](O)[CH](O)CO" ZZI SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCN(CCC)C(=O)[C@@H]([C@@H](CO)O)O" ZZI SMILES "OpenEye OEToolkits" 1.6.1 "CCCN(CCC)C(=O)C(C(CO)O)O" ZZI InChI InChI 1.03 "InChI=1S/C10H21NO4/c1-3-5-11(6-4-2)10(15)9(14)8(13)7-12/h8-9,12-14H,3-7H2,1-2H3/t8-,9-/m1/s1" ZZI InChIKey InChI 1.03 JYHQCIGUBKFYNN-RKDXNWHRSA-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 ZZI "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-2,3,4-trihydroxy-N,N-dipropylbutanamide" ZZI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3R)-2,3,4-trihydroxy-N,N-dipropyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZZI "Create component" 2009-08-03 EBI ZZI "Modify descriptor" 2011-06-04 RCSB #