data_NZL # _chem_comp.id NZL _chem_comp.name "5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-25 _chem_comp.pdbx_modified_date 2014-09-05 _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 424.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZL _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 4CGI _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 NZL C27 C27 C 0 1 Y N N 75.245 7.076 14.137 -2.649 4.625 -0.683 C27 NZL 1 NZL C26 C26 C 0 1 Y N N 76.083 7.963 13.499 -3.455 3.547 -0.368 C26 NZL 2 NZL C28 C28 C 0 1 Y N N 75.748 6.159 15.025 -1.278 4.468 -0.736 C28 NZL 3 NZL C25 C25 C 0 1 Y N N 77.433 7.969 13.732 -2.888 2.315 -0.108 C25 NZL 4 NZL C3 C3 C 0 1 Y N N 80.124 8.081 11.801 -3.624 0.151 1.626 C3 NZL 5 NZL C4 C4 C 0 1 Y N N 80.369 9.154 10.981 -4.880 -0.382 1.383 C4 NZL 6 NZL C1 C1 C 0 1 Y N N 81.262 9.130 13.647 -2.635 -1.521 0.210 C1 NZL 7 NZL C23 C23 C 0 1 Y N N 77.094 6.168 15.252 -0.707 3.234 -0.476 C23 NZL 8 NZL C24 C24 C 0 1 Y N N 77.920 7.051 14.623 -1.513 2.156 -0.161 C24 NZL 9 NZL C2 C2 C 0 1 Y N N 80.554 8.053 13.118 -2.506 -0.409 1.048 C2 NZL 10 NZL C5 C5 C 0 1 Y N N 81.066 10.200 11.502 -5.025 -1.482 0.555 C5 NZL 11 NZL C6 C6 C 0 1 Y N N 81.492 10.189 12.791 -3.904 -2.059 -0.037 C6 NZL 12 NZL C29 C29 C 0 1 N N N 81.772 9.220 15.038 -1.442 -2.123 -0.411 C29 NZL 13 NZL C14 C14 C 0 1 N N N 81.326 4.603 16.505 3.049 0.625 0.156 C14 NZL 14 NZL C22 C22 C 0 1 N N N 77.820 5.268 16.155 0.745 2.806 -0.469 C22 NZL 15 NZL C8 C8 C 0 1 N N N 81.980 12.091 11.879 -5.721 -2.934 -0.992 C8 NZL 16 NZL C11 C11 C 0 1 N N S 79.313 6.864 15.025 -0.658 0.930 0.079 C11 NZL 17 NZL C12 C12 C 0 1 N N S 79.231 5.482 15.661 0.769 1.471 0.306 C12 NZL 18 NZL C10 C10 C 0 1 N N N 80.211 6.778 13.835 -1.144 0.177 1.319 C10 NZL 19 NZL C16 C16 C 0 1 N N N 82.489 5.183 17.238 4.077 -0.312 -0.423 C16 NZL 20 NZL C17 C17 C 0 1 N N N 82.519 4.583 18.620 5.440 -0.031 0.213 C17 NZL 21 NZL C18 C18 C 0 1 N N N 83.372 5.432 19.536 6.483 -0.983 -0.376 C18 NZL 22 NZL C19 C19 C 0 1 N N N 82.873 5.224 20.945 7.846 -0.702 0.260 C19 NZL 23 NZL C20 C20 C 0 1 N N N 83.924 5.561 21.978 8.890 -1.653 -0.329 C20 NZL 24 NZL N13 N13 N 0 1 N N N 80.183 5.328 16.729 1.768 0.560 -0.257 N13 NZL 25 NZL N21 N21 N 0 1 N N N 84.140 7.025 21.976 10.198 -1.384 0.282 N21 NZL 26 NZL O31 O31 O 0 1 N N N 81.738 10.360 15.586 -1.018 -1.690 -1.615 O31 NZL 27 NZL O30 O30 O 0 1 N N N 82.195 8.177 15.598 -0.840 -3.009 0.162 O30 NZL 28 NZL O15 O15 O 0 1 N N N 81.404 3.608 15.801 3.375 1.438 0.996 O15 NZL 29 NZL O9 O9 O 0 1 N N N 81.388 11.333 10.817 -6.131 -2.180 0.164 O9 NZL 30 NZL O7 O7 O 0 1 N N N 82.160 11.346 13.090 -4.306 -3.116 -0.796 O7 NZL 31 NZL H27 H27 H 0 1 N N N 74.184 7.102 13.937 -3.091 5.588 -0.891 H27 NZL 32 NZL H26 H26 H 0 1 N N N 75.666 8.671 12.798 -4.528 3.668 -0.325 H26 NZL 33 NZL H28 H28 H 0 1 N N N 75.101 5.454 15.527 -0.649 5.311 -0.983 H28 NZL 34 NZL H25 H25 H 0 1 N N N 78.086 8.669 13.233 -3.518 1.473 0.138 H25 NZL 35 NZL H3 H3 H 0 1 N N N 79.581 7.234 11.409 -3.522 1.012 2.270 H3 NZL 36 NZL H4 H4 H 0 1 N N N 80.021 9.168 9.959 -5.750 0.064 1.841 H4 NZL 37 NZL H221 H221 H 0 0 N N N 77.706 5.567 17.207 1.100 2.658 -1.489 H221 NZL 38 NZL H222 H222 H 0 0 N N N 77.499 4.223 16.034 1.356 3.551 0.041 H222 NZL 39 NZL H11 H11 H 0 1 N N N 79.651 7.623 15.745 -0.680 0.277 -0.794 H11 NZL 40 NZL H101 H101 H 0 0 N N N 79.725 6.113 13.106 -1.206 0.866 2.161 H101 NZL 41 NZL H102 H102 H 0 0 N N N 81.156 6.326 14.170 -0.444 -0.624 1.555 H102 NZL 42 NZL H31 H31 H 0 1 N N N 82.078 10.297 16.471 -0.231 -2.115 -1.982 H31 NZL 43 NZL H161 H161 H 0 0 N N N 83.422 4.942 16.707 3.786 -1.342 -0.218 H161 NZL 44 NZL H162 H162 H 0 0 N N N 82.378 6.275 17.308 4.141 -0.160 -1.501 H162 NZL 45 NZL H13 H13 H 0 1 N N N 80.014 5.744 17.623 1.508 -0.090 -0.929 H13 NZL 46 NZL H12 H12 H 0 1 N N N 79.439 4.735 14.881 0.954 1.643 1.367 H12 NZL 47 NZL H81C H81C H 0 0 N N N 82.964 12.449 11.543 -6.230 -3.897 -1.023 H81C NZL 48 NZL H82C H82C H 0 0 N N N 81.330 12.952 12.095 -5.911 -2.369 -1.905 H82C NZL 49 NZL H171 H171 H 0 0 N N N 81.495 4.534 19.018 5.731 0.999 0.007 H171 NZL 50 NZL H172 H172 H 0 0 N N N 82.940 3.568 18.567 5.377 -0.183 1.290 H172 NZL 51 NZL H181 H181 H 0 0 N N N 84.425 5.123 19.461 6.192 -2.013 -0.171 H181 NZL 52 NZL H182 H182 H 0 0 N N N 83.280 6.492 19.258 6.547 -0.831 -1.454 H182 NZL 53 NZL H191 H191 H 0 0 N N N 81.996 5.867 21.109 8.137 0.328 0.055 H191 NZL 54 NZL H192 H192 H 0 0 N N N 82.582 4.170 21.066 7.783 -0.854 1.337 H192 NZL 55 NZL H201 H201 H 0 0 N N N 83.582 5.239 22.973 8.599 -2.684 -0.124 H201 NZL 56 NZL H202 H202 H 0 0 N N N 84.865 5.048 21.730 8.953 -1.502 -1.406 H202 NZL 57 NZL H211 H211 H 0 0 N N N 84.834 7.261 22.656 10.150 -1.455 1.287 H211 NZL 58 NZL H212 H212 H 0 0 N N N 84.449 7.315 21.070 10.905 -2.000 -0.091 H212 NZL 59 # 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 NZL C27 C26 SING Y N 1 NZL C27 C28 DOUB Y N 2 NZL C26 C25 DOUB Y N 3 NZL C28 C23 SING Y N 4 NZL C25 C24 SING Y N 5 NZL C3 C4 SING Y N 6 NZL C3 C2 DOUB Y N 7 NZL C4 C5 DOUB Y N 8 NZL C1 C2 SING Y N 9 NZL C1 C6 DOUB Y N 10 NZL C1 C29 SING N N 11 NZL C23 C24 DOUB Y N 12 NZL C23 C22 SING N N 13 NZL C24 C11 SING N N 14 NZL C2 C10 SING N N 15 NZL C5 C6 SING Y N 16 NZL C5 O9 SING N N 17 NZL C6 O7 SING N N 18 NZL C29 O31 SING N N 19 NZL C29 O30 DOUB N N 20 NZL C14 C16 SING N N 21 NZL C14 N13 SING N N 22 NZL C14 O15 DOUB N N 23 NZL C22 C12 SING N N 24 NZL C8 O9 SING N N 25 NZL C8 O7 SING N N 26 NZL C11 C12 SING N N 27 NZL C11 C10 SING N N 28 NZL C12 N13 SING N N 29 NZL C16 C17 SING N N 30 NZL C17 C18 SING N N 31 NZL C18 C19 SING N N 32 NZL C19 C20 SING N N 33 NZL C20 N21 SING N N 34 NZL C27 H27 SING N N 35 NZL C26 H26 SING N N 36 NZL C28 H28 SING N N 37 NZL C25 H25 SING N N 38 NZL C3 H3 SING N N 39 NZL C4 H4 SING N N 40 NZL C22 H221 SING N N 41 NZL C22 H222 SING N N 42 NZL C11 H11 SING N N 43 NZL C10 H101 SING N N 44 NZL C10 H102 SING N N 45 NZL O31 H31 SING N N 46 NZL C16 H161 SING N N 47 NZL C16 H162 SING N N 48 NZL N13 H13 SING N N 49 NZL C12 H12 SING N N 50 NZL C8 H81C SING N N 51 NZL C8 H82C SING N N 52 NZL C17 H171 SING N N 53 NZL C17 H172 SING N N 54 NZL C18 H181 SING N N 55 NZL C18 H182 SING N N 56 NZL C19 H191 SING N N 57 NZL C19 H192 SING N N 58 NZL C20 H201 SING N N 59 NZL C20 H202 SING N N 60 NZL N21 H211 SING N N 61 NZL N21 H212 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 NZL SMILES ACDLabs 12.01 "O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCCCN" NZL InChI InChI 1.03 "InChI=1S/C24H28N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,18-19H,1-2,5,8,11-14,25H2,(H,26,27)(H,28,29)/t18-,19-/m0/s1" NZL InChIKey InChI 1.03 SSXWUTMSZZTPIE-OALUTQOASA-N NZL SMILES_CANONICAL CACTVS 3.385 "NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O" NZL SMILES CACTVS 3.385 "NCCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O" NZL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C[C@@H]([C@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN" NZL SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN" # 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 NZL "SYSTEMATIC NAME" ACDLabs 12.01 "5-({(1S,2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid" NZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic 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 NZL "Create component" 2013-11-25 EBI NZL "Initial release" 2013-12-04 RCSB NZL "Modify descriptor" 2014-09-05 RCSB #