data_2CV # _chem_comp.id 2CV _chem_comp.name HEGA-10 _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H37 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-30 _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 379.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CV _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 2Y02 _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 2CV C9 C9 C 0 1 N N N -1.642 -21.778 29.024 8.927 0.994 -0.381 C9 2CV 1 2CV C12 C12 C 0 1 N N N -2.326 -22.297 30.288 7.550 1.296 0.214 C12 2CV 2 2CV C15 C15 C 0 1 N N N -3.843 -22.120 30.180 6.532 0.284 -0.316 C15 2CV 3 2CV C18 C18 C 0 1 N N N -4.560 -22.279 31.535 5.156 0.586 0.280 C18 2CV 4 2CV C21 C21 C 0 1 N N N -5.786 -23.203 31.387 4.138 -0.426 -0.251 C21 2CV 5 2CV C24 C24 C 0 1 N N N -7.036 -22.690 32.120 2.761 -0.124 0.345 C24 2CV 6 2CV C27 C27 C 0 1 N N N -6.970 -22.989 33.626 1.743 -1.136 -0.186 C27 2CV 7 2CV C30 C30 C 0 1 N N N -7.466 -24.406 34.004 0.387 -0.839 0.401 C30 2CV 8 2CV N33 N33 N 0 1 N N N -8.142 -24.541 35.163 -0.672 -1.606 0.073 N33 2CV 9 2CV O34 O34 O 0 1 N N N -7.183 -25.361 33.279 0.249 0.091 1.167 O34 2CV 10 2CV C35 C35 C 0 1 N N N -8.479 -23.369 36.004 -0.504 -2.729 -0.852 C35 2CV 11 2CV C36 C36 C 0 1 N N N -8.669 -25.878 35.551 -1.990 -1.317 0.643 C36 2CV 12 2CV C37 C37 C 0 1 N N R -8.428 -26.260 37.026 -2.738 -0.343 -0.269 C37 2CV 13 2CV C40 C40 C 0 1 N N R -8.907 -27.685 37.336 -4.062 0.056 0.386 C40 2CV 14 2CV C41 C41 C 0 1 N N S -10.285 -27.722 38.050 -4.810 1.029 -0.527 C41 2CV 15 2CV C42 C42 C 0 1 N N S -10.197 -27.989 39.584 -6.133 1.428 0.129 C42 2CV 16 2CV C43 C43 C 0 1 N N N -11.340 -28.850 40.151 -6.881 2.402 -0.784 C43 2CV 17 2CV O44 O44 O 0 1 N N N -11.332 -30.154 39.560 -8.167 2.684 -0.228 O44 2CV 18 2CV O47 O47 O 0 1 N N N -9.101 -25.343 37.898 -2.999 -0.973 -1.525 O47 2CV 19 2CV O49 O49 O 0 1 N N N -7.904 -28.333 38.120 -3.800 0.685 1.642 O49 2CV 20 2CV O51 O51 O 0 1 N N N -11.104 -28.690 37.385 -5.071 0.400 -1.783 O51 2CV 21 2CV O53 O53 O 0 1 N N N -10.194 -26.743 40.297 -5.872 2.058 1.385 O53 2CV 22 2CV C60 C60 C 0 1 N N N -7.414 -23.035 37.048 -0.157 -3.993 -0.064 C60 2CV 23 2CV O63 O63 O 0 1 N N N -7.799 -21.816 37.684 -1.260 -4.352 0.771 O63 2CV 24 2CV C1 C1 C 0 1 N N N -0.177 -22.207 28.966 9.945 2.006 0.149 C1 2CV 25 2CV C0 C0 C 0 1 N N N 0.534 -21.494 27.811 11.321 1.704 -0.446 C0 2CV 26 2CV H91C H91C H 0 0 N N N -2.165 -22.183 28.145 9.233 -0.013 -0.096 H91C 2CV 27 2CV H92C H92C H 0 0 N N N -1.681 -20.679 29.035 8.876 1.065 -1.468 H92C 2CV 28 2CV H121 H121 H 0 0 N N N -2.094 -23.365 30.413 7.601 1.225 1.301 H121 2CV 29 2CV H122 H122 H 0 0 N N N -1.959 -21.727 31.154 7.244 2.302 -0.070 H122 2CV 30 2CV H11C H11C H 0 0 N N N 0.316 -21.944 29.914 9.639 3.012 -0.135 H11C 2CV 31 2CV H12C H12C H 0 0 N N N -0.125 -23.294 28.805 9.995 1.935 1.236 H12C 2CV 32 2CV H151 H151 H 0 0 N N N -4.048 -21.110 29.795 6.482 0.355 -1.402 H151 2CV 33 2CV H152 H152 H 0 0 N N N -4.223 -22.903 29.508 6.839 -0.723 -0.031 H152 2CV 34 2CV H181 H181 H 0 0 N N N -3.863 -22.718 32.264 5.206 0.515 1.366 H181 2CV 35 2CV H182 H182 H 0 0 N N N -4.896 -21.290 31.880 4.849 1.592 -0.005 H182 2CV 36 2CV H211 H211 H 0 0 N N N -6.026 -23.284 30.317 4.087 -0.355 -1.337 H211 2CV 37 2CV H212 H212 H 0 0 N N N -5.520 -24.170 31.838 4.444 -1.433 0.034 H212 2CV 38 2CV H241 H241 H 0 0 N N N -7.108 -21.602 31.978 2.812 -0.195 1.431 H241 2CV 39 2CV H242 H242 H 0 0 N N N -7.916 -23.203 31.704 2.455 0.882 0.060 H242 2CV 40 2CV H271 H271 H 0 0 N N N -5.921 -22.898 33.946 1.693 -1.065 -1.272 H271 2CV 41 2CV H272 H272 H 0 0 N N N -7.635 -22.270 34.127 2.049 -2.143 0.099 H272 2CV 42 2CV H351 H351 H 0 0 N N N -8.595 -22.497 35.344 -1.431 -2.888 -1.403 H351 2CV 43 2CV H352 H352 H 0 0 N N N -9.401 -23.617 36.550 0.301 -2.505 -1.553 H352 2CV 44 2CV H361 H361 H 0 0 N N N -9.755 -25.874 35.378 -2.559 -2.243 0.731 H361 2CV 45 2CV H362 H362 H 0 0 N N N -8.129 -26.618 34.942 -1.869 -0.870 1.630 H362 2CV 46 2CV H601 H601 H 0 0 N N N -7.346 -23.844 37.791 0.055 -4.807 -0.757 H601 2CV 47 2CV H602 H602 H 0 0 N N N -6.429 -22.926 36.572 0.721 -3.805 0.555 H602 2CV 48 2CV H37 H37 H 0 1 N N N -7.342 -26.213 37.195 -2.128 0.546 -0.428 H37 2CV 49 2CV H40 H40 H 0 1 N N N -9.056 -28.217 36.385 -4.671 -0.834 0.545 H40 2CV 50 2CV H47 H47 H 0 1 N N N -9.250 -25.757 38.740 -3.537 -1.773 -1.460 H47 2CV 51 2CV H41 H41 H 0 1 N N N -10.737 -26.722 37.978 -4.200 1.919 -0.686 H41 2CV 52 2CV H49 H49 H 0 1 N N N -7.130 -28.477 37.588 -3.262 1.485 1.577 H49 2CV 53 2CV H42 H42 H 0 1 N N N -9.262 -28.552 39.723 -6.742 0.538 0.288 H42 2CV 54 2CV H51 H51 H 0 1 N N N -11.285 -28.397 36.500 -5.609 -0.401 -1.717 H51 2CV 55 2CV H431 H431 H 0 0 N N N -11.211 -28.948 41.239 -6.312 3.328 -0.872 H431 2CV 56 2CV H432 H432 H 0 0 N N N -12.299 -28.362 39.921 -7.002 1.955 -1.771 H432 2CV 57 2CV H53 H53 H 0 1 N N N -10.193 -26.913 41.232 -5.334 2.858 1.319 H53 2CV 58 2CV H44 H44 H 0 1 N N N -11.330 -30.073 38.613 -8.698 3.296 -0.755 H44 2CV 59 2CV H63 H63 H 0 1 N N N -7.885 -21.959 38.619 -1.110 -5.147 1.301 H63 2CV 60 2CV H01C H01C H 0 0 N N N 0.704 -20.441 28.079 11.628 0.697 -0.162 H01C 2CV 61 2CV H02C H02C H 0 0 N N N 1.500 -21.984 27.617 11.271 1.775 -1.533 H02C 2CV 62 2CV H03C H03C H 0 0 N N N -0.092 -21.546 26.908 12.047 2.425 -0.068 H03C 2CV 63 # 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 2CV C9 C12 SING N N 1 2CV C9 C1 SING N N 2 2CV C12 C15 SING N N 3 2CV C15 C18 SING N N 4 2CV C18 C21 SING N N 5 2CV C21 C24 SING N N 6 2CV C24 C27 SING N N 7 2CV C27 C30 SING N N 8 2CV C30 N33 SING N N 9 2CV C30 O34 DOUB N N 10 2CV N33 C35 SING N N 11 2CV N33 C36 SING N N 12 2CV C35 C60 SING N N 13 2CV C36 C37 SING N N 14 2CV C37 C40 SING N N 15 2CV C37 O47 SING N N 16 2CV C40 C41 SING N N 17 2CV C40 O49 SING N N 18 2CV C41 C42 SING N N 19 2CV C41 O51 SING N N 20 2CV C42 C43 SING N N 21 2CV C42 O53 SING N N 22 2CV C43 O44 SING N N 23 2CV C60 O63 SING N N 24 2CV C1 C0 SING N N 25 2CV C9 H91C SING N N 26 2CV C9 H92C SING N N 27 2CV C12 H121 SING N N 28 2CV C12 H122 SING N N 29 2CV C1 H11C SING N N 30 2CV C1 H12C SING N N 31 2CV C15 H151 SING N N 32 2CV C15 H152 SING N N 33 2CV C18 H181 SING N N 34 2CV C18 H182 SING N N 35 2CV C21 H211 SING N N 36 2CV C21 H212 SING N N 37 2CV C24 H241 SING N N 38 2CV C24 H242 SING N N 39 2CV C27 H271 SING N N 40 2CV C27 H272 SING N N 41 2CV C35 H351 SING N N 42 2CV C35 H352 SING N N 43 2CV C36 H361 SING N N 44 2CV C36 H362 SING N N 45 2CV C60 H601 SING N N 46 2CV C60 H602 SING N N 47 2CV C37 H37 SING N N 48 2CV C40 H40 SING N N 49 2CV O47 H47 SING N N 50 2CV C41 H41 SING N N 51 2CV O49 H49 SING N N 52 2CV C42 H42 SING N N 53 2CV O51 H51 SING N N 54 2CV C43 H431 SING N N 55 2CV C43 H432 SING N N 56 2CV O53 H53 SING N N 57 2CV O44 H44 SING N N 58 2CV O63 H63 SING N N 59 2CV C0 H01C SING N N 60 2CV C0 H02C SING N N 61 2CV C0 H03C SING N N 62 # 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 2CV SMILES_CANONICAL CACTVS 3.352 "CCCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO" 2CV SMILES CACTVS 3.352 "CCCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO" 2CV SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O" 2CV SMILES "OpenEye OEToolkits" 1.6.1 "CCCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O" 2CV InChI InChI 1.03 "InChI=1S/C18H37NO7/c1-2-3-4-5-6-7-8-9-16(24)19(10-11-20)12-14(22)17(25)18(26)15(23)13-21/h14-15,17-18,20-23,25-26H,2-13H2,1H3/t14-,15+,17-,18+/m1/s1" 2CV InChIKey InChI 1.03 ITEIKACYSCODFV-ATLSCFEFSA-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 2CV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]decanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2CV "Create component" 2010-11-30 EBI 2CV "Modify descriptor" 2011-06-04 RCSB #