data_ILV # _chem_comp.id ILV _chem_comp.name "(2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Indolactam V" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 301.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ILV _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 4YLA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 ILV CG2 C1 C 0 1 N N N -7.361 8.873 -14.607 3.482 -1.197 -0.772 CG2 ILV 1 ILV CB C2 C 0 1 N N N -6.602 9.040 -13.287 2.256 -1.915 -0.205 CB ILV 2 ILV CG1 C3 C 0 1 N N N -5.261 9.699 -13.633 2.667 -2.737 1.019 CG1 ILV 3 ILV CA C4 C 0 1 N N S -6.356 7.686 -12.569 1.196 -0.876 0.207 CA ILV 4 ILV C C5 C 0 1 N N N -5.619 7.807 -11.362 0.788 -0.089 -1.011 C ILV 5 ILV O O1 O 0 1 N N N -5.597 8.842 -10.687 0.609 -0.678 -2.072 O ILV 6 ILV NAO N1 N 0 1 N N N -4.889 6.702 -10.890 0.617 1.251 -0.965 NAO ILV 7 ILV CAQ C6 C 0 1 N N S -4.892 5.343 -11.502 1.017 2.126 0.157 CAQ ILV 8 ILV CAS C7 C 0 1 N N N -3.974 4.449 -10.663 2.527 2.124 0.382 CAS ILV 9 ILV OAV O2 O 0 1 N N N -4.397 4.408 -9.270 3.179 2.697 -0.753 OAV ILV 10 ILV CAJ C8 C 0 1 N N N -4.586 5.284 -13.062 0.248 1.644 1.404 CAJ ILV 11 ILV CAI C9 C 0 1 Y N N -5.657 4.635 -13.781 -1.124 1.390 0.833 CAI ILV 12 ILV CAE C10 C 0 1 Y N N -7.019 4.892 -13.761 -1.660 0.152 0.302 CAE ILV 13 ILV CAH C11 C 0 1 Y N N -5.480 3.588 -14.597 -2.086 2.326 0.720 CAH ILV 14 ILV NAG N2 N 0 1 Y N N -6.641 3.184 -15.089 -3.180 1.786 0.100 NAG ILV 15 ILV CAD C12 C 0 1 Y N N -7.590 3.951 -14.565 -2.947 0.456 -0.176 CAD ILV 16 ILV CAC C13 C 0 1 Y N N -8.904 3.860 -14.762 -3.706 -0.526 -0.803 CAC ILV 17 ILV CAB C14 C 0 1 Y N N -9.779 4.749 -14.159 -3.203 -1.801 -0.939 CAB ILV 18 ILV CAA C15 C 0 1 Y N N -9.219 5.722 -13.340 -1.950 -2.121 -0.443 CAA ILV 19 ILV CAF C16 C 0 1 Y N N -7.847 5.801 -13.108 -1.174 -1.166 0.200 CAF ILV 20 ILV N N3 N 0 1 N N N -7.560 6.873 -12.314 0.029 -1.565 0.747 N ILV 21 ILV CAL C17 C 0 1 N N N -8.585 7.548 -11.505 0.014 -1.717 2.194 CAL ILV 22 ILV H1 H1 H 0 1 N N N -8.336 8.402 -14.413 3.898 -0.535 -0.013 H1 ILV 23 ILV H2 H2 H 0 1 N N N -7.516 9.860 -15.068 4.231 -1.933 -1.064 H2 ILV 24 ILV H3 H3 H 0 1 N N N -6.776 8.238 -15.288 3.189 -0.612 -1.644 H3 ILV 25 ILV H4 H4 H 0 1 N N N -7.172 9.703 -12.620 1.839 -2.578 -0.964 H4 ILV 26 ILV H5 H5 H 0 1 N N N -4.674 9.842 -12.714 3.083 -2.075 1.778 H5 ILV 27 ILV H6 H6 H 0 1 N N N -4.703 9.053 -14.327 1.793 -3.249 1.423 H6 ILV 28 ILV H7 H7 H 0 1 N N N -5.444 10.675 -14.107 3.416 -3.473 0.727 H7 ILV 29 ILV H8 H8 H 0 1 N N N -5.734 7.100 -13.262 1.644 -0.232 0.961 H8 ILV 30 ILV H9 H9 H 0 1 N N N -4.322 6.839 -10.078 0.205 1.681 -1.755 H9 ILV 31 ILV H10 H10 H 0 1 N N N -5.909 4.942 -11.382 0.702 3.161 -0.070 H10 ILV 32 ILV H11 H11 H 0 1 N N N -3.996 3.429 -11.073 2.762 2.710 1.270 H11 ILV 33 ILV H12 H12 H 0 1 N N N -2.948 4.843 -10.714 2.872 1.099 0.520 H12 ILV 34 ILV H13 H13 H 0 1 N N N -3.810 3.847 -8.777 4.142 2.729 -0.679 H13 ILV 35 ILV H14 H14 H 0 1 N N N -3.654 4.723 -13.224 0.684 0.775 1.866 H14 ILV 36 ILV H15 H15 H 0 1 N N N -4.468 6.309 -13.443 0.192 2.458 2.145 H15 ILV 37 ILV H16 H16 H 0 1 N N N -4.525 3.137 -14.822 -1.990 3.348 1.051 H16 ILV 38 ILV H17 H17 H 0 1 N N N -6.778 2.436 -15.738 -3.997 2.261 -0.113 H17 ILV 39 ILV H18 H18 H 0 1 N N N -9.293 3.082 -15.401 -4.692 -0.292 -1.176 H18 ILV 40 ILV H19 H19 H 0 1 N N N -10.846 4.689 -14.318 -3.796 -2.560 -1.429 H19 ILV 41 ILV H20 H20 H 0 1 N N N -9.870 6.442 -12.867 -1.568 -3.127 -0.546 H20 ILV 42 ILV H21 H21 H 0 1 N N N -8.126 8.379 -10.950 0.038 -0.733 2.662 H21 ILV 43 ILV H22 H22 H 0 1 N N N -9.374 7.939 -12.165 -0.893 -2.241 2.494 H22 ILV 44 ILV H23 H23 H 0 1 N N N -9.023 6.831 -10.795 0.887 -2.290 2.508 H23 ILV 45 # # 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 ILV NAG CAH SING Y N 1 ILV NAG CAD SING Y N 2 ILV CAC CAD DOUB Y N 3 ILV CAC CAB SING Y N 4 ILV CG2 CB SING N N 5 ILV CAH CAI DOUB Y N 6 ILV CAD CAE SING Y N 7 ILV CAB CAA DOUB Y N 8 ILV CAI CAE SING Y N 9 ILV CAI CAJ SING N N 10 ILV CAE CAF DOUB Y N 11 ILV CG1 CB SING N N 12 ILV CAA CAF SING Y N 13 ILV CB CA SING N N 14 ILV CAF N SING N N 15 ILV CAJ CAQ SING N N 16 ILV CA N SING N N 17 ILV CA C SING N N 18 ILV N CAL SING N N 19 ILV CAQ NAO SING N N 20 ILV CAQ CAS SING N N 21 ILV C NAO SING N N 22 ILV C O DOUB N N 23 ILV CAS OAV SING N N 24 ILV CG2 H1 SING N N 25 ILV CG2 H2 SING N N 26 ILV CG2 H3 SING N N 27 ILV CB H4 SING N N 28 ILV CG1 H5 SING N N 29 ILV CG1 H6 SING N N 30 ILV CG1 H7 SING N N 31 ILV CA H8 SING N N 32 ILV NAO H9 SING N N 33 ILV CAQ H10 SING N N 34 ILV CAS H11 SING N N 35 ILV CAS H12 SING N N 36 ILV OAV H13 SING N N 37 ILV CAJ H14 SING N N 38 ILV CAJ H15 SING N N 39 ILV CAH H16 SING N N 40 ILV NAG H17 SING N N 41 ILV CAC H18 SING N N 42 ILV CAB H19 SING N N 43 ILV CAA H20 SING N N 44 ILV CAL H21 SING N N 45 ILV CAL H22 SING N N 46 ILV CAL H23 SING N N 47 # # 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 ILV SMILES ACDLabs 12.01 "CC(C1N(c3c2c(CC(NC1=O)CO)cnc2ccc3)C)C" ILV InChI InChI 1.03 "InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1" ILV InChIKey InChI 1.03 LUZOFMGZMUZSSK-LRDDRELGSA-N ILV SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23" ILV SMILES CACTVS 3.385 "CC(C)[CH]1N(C)c2cccc3[nH]cc(C[CH](CO)NC1=O)c23" ILV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2c(ccc3)N1C)CO" ILV SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(ccc3)N1C)CO" # _pdbx_chem_comp_identifier.comp_id ILV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ILV "Create component" 2015-03-19 PDBJ ILV "Modify synonyms" 2015-07-14 PDBJ ILV "Initial release" 2016-03-16 RCSB ILV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ILV _pdbx_chem_comp_synonyms.name "Indolactam V" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##