data_ALZ # _chem_comp.id ALZ _chem_comp.name ;2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2012-04-02 _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 334.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ALZ _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 1AFE _chem_comp.pdbx_subcomponent_list "PHQ PRO 01H" _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 ALZ C14 C14 C 0 1 N N N 17.988 -14.772 22.992 -1.566 0.344 -0.554 C1 PHQ 1 ALZ O14 O14 O 0 1 N N N 16.872 -14.249 23.169 -0.934 -0.458 -1.213 O1 PHQ 2 ALZ O15 O15 O 0 1 N N N 18.267 -15.983 23.442 -2.849 0.093 -0.236 O2 PHQ 3 ALZ C16 C16 C 0 1 N N N 17.498 -17.124 23.660 -3.415 -1.156 -0.715 C2 PHQ 4 ALZ C17 C17 C 0 1 Y N N 17.852 -17.671 24.984 -4.849 -1.263 -0.266 C3 PHQ 5 ALZ C18 C18 C 0 1 Y N N 17.755 -19.033 25.248 -5.863 -0.766 -1.064 C4 PHQ 6 ALZ C19 C19 C 0 1 Y N N 18.135 -19.549 26.483 -7.178 -0.864 -0.652 C5 PHQ 7 ALZ C20 C20 C 0 1 Y N N 18.630 -18.686 27.460 -7.481 -1.460 0.558 C6 PHQ 8 ALZ C21 C21 C 0 1 Y N N 18.743 -17.319 27.212 -6.468 -1.958 1.356 C7 PHQ 9 ALZ C22 C22 C 0 1 Y N N 18.368 -16.824 25.962 -5.152 -1.863 0.942 C8 PHQ 10 ALZ N8 N8 N 0 1 N N N 18.923 -14.227 22.217 -0.980 1.486 -0.140 N PRO 11 ALZ C9 C9 C 0 1 N N S 18.739 -12.986 21.398 0.408 1.885 -0.414 CA PRO 12 ALZ C8 C8 C 0 1 N N N 17.351 -12.923 20.754 1.358 0.885 0.193 C PRO 13 ALZ O8 O8 O 0 1 N N N 16.943 -13.905 20.174 0.973 0.133 1.063 O PRO 14 ALZ C10 C10 C 0 1 N N N 19.798 -13.067 20.280 0.622 3.270 0.230 CB PRO 15 ALZ C11 C11 C 0 1 N N N 20.588 -14.363 20.517 -0.821 3.827 0.346 CG PRO 16 ALZ C12 C12 C 0 1 N N N 20.000 -15.068 21.756 -1.626 2.541 0.661 CD PRO 17 ALZ N1 N1 N 0 1 N N N 10.524 -12.878 24.168 9.425 -1.811 -0.240 N1 01H 18 ALZ C2 C2 C 0 1 N N N 11.366 -12.995 22.982 8.090 -1.918 0.365 C2 01H 19 ALZ C3 C3 C 0 1 N N N 12.257 -11.798 22.770 7.156 -0.890 -0.276 C3 01H 20 ALZ C4 C4 C 0 1 N N N 13.008 -11.851 21.465 5.766 -1.002 0.354 C4 01H 21 ALZ C5 C5 C 0 1 N N N 14.386 -11.210 21.540 4.832 0.027 -0.286 C5 01H 22 ALZ N6 N6 N 0 1 N N N 15.310 -11.597 20.446 3.497 -0.080 0.319 N6 01H 23 ALZ N7 N7 N 0 1 N N N 16.665 -11.709 20.770 2.636 0.826 -0.231 N7 01H 24 ALZ H161 H161 H 0 0 N N N 16.429 -16.866 23.635 -3.372 -1.180 -1.804 H21 PHQ 25 ALZ H162 H162 H 0 0 N N N 17.705 -17.870 22.879 -2.844 -1.992 -0.311 H22 PHQ 26 ALZ H18 H18 H 0 1 N N N 17.380 -19.699 24.485 -5.626 -0.300 -2.010 H41 PHQ 27 ALZ H19 H19 H 0 1 N N N 18.047 -20.607 26.683 -7.970 -0.475 -1.275 H51 PHQ 28 ALZ H20 H20 H 0 1 N N N 18.929 -19.081 28.420 -8.509 -1.536 0.880 H61 PHQ 29 ALZ H21 H21 H 0 1 N N N 19.115 -16.653 27.976 -6.704 -2.423 2.302 H71 PHQ 30 ALZ H22 H22 H 0 1 N N N 18.479 -15.771 25.750 -4.361 -2.256 1.563 H81 PHQ 31 ALZ H9 H9 H 0 1 N N N 18.842 -12.094 22.034 0.571 1.944 -1.490 HA PRO 32 ALZ H101 H101 H 0 0 N N N 19.313 -13.088 19.293 1.077 3.171 1.215 HB2 PRO 33 ALZ H102 H102 H 0 0 N N N 20.468 -12.196 20.322 1.230 3.906 -0.414 HB3 PRO 34 ALZ H111 H111 H 0 0 N N N 20.503 -15.019 19.638 -0.899 4.546 1.161 HG2 PRO 35 ALZ H112 H112 H 0 0 N N N 21.649 -14.128 20.689 -1.146 4.269 -0.596 HG3 PRO 36 ALZ H121 H121 H 0 0 N N N 20.766 -15.182 22.538 -2.667 2.662 0.361 HD2 PRO 37 ALZ H122 H122 H 0 0 N N N 19.626 -16.068 21.492 -1.561 2.304 1.723 HD3 PRO 38 ALZ HN11 HN11 H 0 0 N N N 9.957 -13.697 24.257 9.785 -0.873 -0.157 HN11 01H 39 ALZ HN12 HN12 H 0 0 N N N 11.102 -12.783 24.979 10.061 -2.481 0.166 HN12 01H 40 ALZ H21A H21A H 0 0 N N N 12.004 -13.884 23.098 7.696 -2.921 0.199 H21A 01H 41 ALZ H22A H22A H 0 0 N N N 10.712 -13.099 22.103 8.161 -1.728 1.436 H22A 01H 42 ALZ H31 H31 H 0 1 N N N 11.630 -10.894 22.772 7.551 0.112 -0.110 H31 01H 43 ALZ H32 H32 H 0 1 N N N 12.989 -11.762 23.590 7.085 -1.081 -1.347 H32 01H 44 ALZ H41 H41 H 0 1 N N N 13.134 -12.907 21.183 5.372 -2.004 0.189 H41 01H 45 ALZ H42 H42 H 0 1 N N N 12.419 -11.314 20.707 5.837 -0.811 1.425 H42 01H 46 ALZ H51 H51 H 0 1 N N N 14.252 -10.119 21.496 5.227 1.029 -0.120 H51 01H 47 ALZ H52 H52 H 0 1 N N N 14.846 -11.514 22.492 4.761 -0.164 -1.357 H52 01H 48 ALZ HN6 HN6 H 0 1 N N N 15.013 -12.493 20.115 3.137 -1.019 0.235 HN6 01H 49 ALZ HN7 HN7 H 0 1 N N N 17.165 -10.881 21.025 2.944 1.427 -0.927 HN7 01H 50 # 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 ALZ N1 C2 SING N N 1 ALZ N1 HN11 SING N N 2 ALZ N1 HN12 SING N N 3 ALZ C2 C3 SING N N 4 ALZ C2 H21A SING N N 5 ALZ C2 H22A SING N N 6 ALZ C3 C4 SING N N 7 ALZ C3 H31 SING N N 8 ALZ C3 H32 SING N N 9 ALZ C4 C5 SING N N 10 ALZ C4 H41 SING N N 11 ALZ C4 H42 SING N N 12 ALZ C5 N6 SING N N 13 ALZ C5 H51 SING N N 14 ALZ C5 H52 SING N N 15 ALZ N6 N7 SING N N 16 ALZ N6 HN6 SING N N 17 ALZ N7 C8 SING N N 18 ALZ N7 HN7 SING N N 19 ALZ C8 O8 DOUB N N 20 ALZ C8 C9 SING N N 21 ALZ C9 N8 SING N N 22 ALZ C9 C10 SING N N 23 ALZ C9 H9 SING N N 24 ALZ N8 C12 SING N N 25 ALZ N8 C14 SING N N 26 ALZ C10 C11 SING N N 27 ALZ C10 H101 SING N N 28 ALZ C10 H102 SING N N 29 ALZ C11 C12 SING N N 30 ALZ C11 H111 SING N N 31 ALZ C11 H112 SING N N 32 ALZ C12 H121 SING N N 33 ALZ C12 H122 SING N N 34 ALZ C14 O14 DOUB N N 35 ALZ C14 O15 SING N N 36 ALZ O15 C16 SING N N 37 ALZ C16 C17 SING N N 38 ALZ C16 H161 SING N N 39 ALZ C16 H162 SING N N 40 ALZ C17 C18 DOUB Y N 41 ALZ C17 C22 SING Y N 42 ALZ C18 C19 SING Y N 43 ALZ C18 H18 SING N N 44 ALZ C19 C20 DOUB Y N 45 ALZ C19 H19 SING N N 46 ALZ C20 C21 SING Y N 47 ALZ C20 H20 SING N N 48 ALZ C21 C22 DOUB Y N 49 ALZ C21 H21 SING N N 50 ALZ C22 H22 SING N N 51 # 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 ALZ SMILES ACDLabs 12.01 "O=C(OCc1ccccc1)N2C(C(=O)NNCCCCN)CCC2" ALZ SMILES_CANONICAL CACTVS 3.370 "NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2" ALZ SMILES CACTVS 3.370 "NCCCCNNC(=O)[CH]1CCCN1C(=O)OCc2ccccc2" ALZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)NNCCCCN" ALZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCCN" ALZ InChI InChI 1.03 "InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1" ALZ InChIKey InChI 1.03 MOCIXHUQBOUBAK-HNNXBMFYSA-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 ALZ "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl (2S)-2-{[2-(4-aminobutyl)hydrazinyl]carbonyl}pyrrolidine-1-carboxylate (non-preferred name)" ALZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "phenylmethyl (2S)-2-[(4-azanylbutylamino)carbamoyl]pyrrolidine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ALZ "Create component" 1999-07-08 EBI ALZ "Modify subcomponent list" 2011-02-22 RCSB ALZ "Modify descriptor" 2011-06-04 RCSB ALZ "Modify subcomponent list" 2012-04-02 RCSB #