data_Y7N # _chem_comp.id Y7N _chem_comp.name "5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-07 _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 422.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y7N _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 4CIE _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 Y7N C1 C1 C 0 1 Y N N -30.826 28.958 -12.233 -2.943 -3.555 0.455 C1 Y7N 1 Y7N C2 C2 C 0 1 Y N N -30.860 27.849 -13.047 -2.127 -4.657 0.267 C2 Y7N 2 Y7N C3 C3 C 0 1 Y N N -31.764 29.958 -12.359 -2.454 -2.286 0.237 C3 Y7N 3 Y7N C4 C4 C 0 1 Y N N -33.228 32.367 -11.024 -2.450 0.088 1.505 C4 Y7N 4 Y7N C5 C5 C 0 1 Y N N -31.839 27.721 -14.005 -0.816 -4.490 -0.141 C5 Y7N 5 Y7N C6 C6 C 0 1 Y N N -32.462 33.120 -10.157 -3.673 0.315 2.103 C6 Y7N 6 Y7N C7 C7 C 0 1 Y N N -32.741 29.829 -13.319 -1.125 -2.107 -0.177 C7 Y7N 7 Y7N C8 C8 C 0 1 Y N N -33.367 32.736 -12.350 -2.174 0.624 0.247 C8 Y7N 8 Y7N C9 C9 C 0 1 Y N N -32.756 33.881 -12.837 -3.155 1.400 -0.411 C9 Y7N 9 Y7N C10 C10 C 0 1 Y N N -32.771 28.721 -14.120 -0.311 -3.222 -0.363 C10 Y7N 10 Y7N C11 C11 C 0 1 Y N N -31.857 34.245 -10.653 -4.642 1.075 1.465 C11 Y7N 11 Y7N C12 C12 C 0 1 Y N N -32.003 34.612 -11.953 -4.389 1.621 0.208 C12 Y7N 12 Y7N C13 C13 C 0 1 N N N -33.862 30.687 -13.665 -0.383 -0.867 -0.471 C13 Y7N 13 Y7N C14 C14 C 0 1 N N N -34.181 31.917 -13.234 -0.872 0.383 -0.390 C14 Y7N 14 Y7N C15 C15 C 0 1 N N N -32.866 34.338 -14.241 -2.879 1.972 -1.738 C15 Y7N 15 Y7N C16 C16 C 0 1 N N N -36.609 30.982 -15.656 3.256 -0.435 -0.350 C16 Y7N 16 Y7N C17 C17 C 0 1 N N N -33.894 28.742 -15.087 1.063 -2.779 -0.805 C17 Y7N 17 Y7N C18 C18 C 0 1 N N N -30.580 35.918 -11.027 -6.265 2.536 0.997 C18 Y7N 18 Y7N C19 C19 C 0 1 N N S -34.739 29.881 -14.565 1.020 -1.247 -0.877 C19 Y7N 19 Y7N C20 C20 C 0 1 N N N -37.078 31.461 -16.985 4.256 0.160 0.608 C20 Y7N 20 Y7N C21 C21 C 0 1 N N N -36.938 32.959 -17.019 5.604 0.321 -0.097 C21 Y7N 21 Y7N C22 C22 C 0 1 N N N -37.603 33.457 -18.279 6.619 0.925 0.876 C22 Y7N 22 Y7N C23 C23 C 0 1 N N N -36.602 34.193 -19.129 7.968 1.086 0.171 C23 Y7N 23 Y7N C24 C24 C 0 1 N N N -37.131 34.283 -20.534 8.983 1.690 1.144 C24 Y7N 24 Y7N N26 N26 N 0 1 N N N -35.267 30.677 -15.643 1.992 -0.668 0.054 N26 Y7N 25 Y7N N25 N25 N 0 1 N N N -36.245 35.213 -21.272 10.278 1.844 0.467 N25 Y7N 26 Y7N O31 O31 O 0 1 N N N -31.845 34.874 -14.750 -3.148 1.340 -2.740 O31 Y7N 27 Y7N O27 O27 O 0 1 N N N -33.972 34.177 -14.828 -2.328 3.198 -1.842 O27 Y7N 28 Y7N O28 O28 O 0 1 N N N -37.381 30.891 -14.715 3.590 -0.704 -1.485 O28 Y7N 29 Y7N O29 O29 O 0 1 N N N -31.064 35.110 -9.951 -5.903 1.432 1.848 O29 Y7N 30 Y7N O30 O30 O 0 1 N N N -31.319 35.758 -12.243 -5.489 2.317 -0.195 O30 Y7N 31 Y7N H1 H1 H 0 1 N N N -30.052 29.045 -11.484 -3.967 -3.690 0.769 H1 Y7N 32 Y7N H2 H2 H 0 1 N N N -30.115 27.076 -12.933 -2.514 -5.650 0.440 H2 Y7N 33 Y7N H3 H3 H 0 1 N N N -31.733 30.826 -11.717 -3.093 -1.429 0.384 H3 Y7N 34 Y7N H5 H5 H 0 1 N N N -31.873 26.855 -14.650 -0.184 -5.353 -0.286 H5 Y7N 35 Y7N H4 H4 H 0 1 N N N -33.725 31.479 -10.663 -1.702 -0.502 2.014 H4 Y7N 36 Y7N H6 H6 H 0 1 N N N -32.344 32.832 -9.123 -3.877 -0.105 3.077 H6 Y7N 37 Y7N H14 H14 H 0 1 N N N -35.119 32.333 -13.571 -0.307 1.210 -0.794 H14 Y7N 38 Y7N H171 H171 H 0 0 N N N -33.538 28.944 -16.108 1.811 -3.100 -0.080 H171 Y7N 39 Y7N H172 H172 H 0 0 N N N -34.450 27.793 -15.074 1.292 -3.193 -1.787 H172 Y7N 40 Y7N H19 H19 H 0 1 N N N -35.567 29.463 -13.974 1.223 -0.910 -1.893 H19 Y7N 41 Y7N H27 H27 H 0 1 N N N -33.915 34.522 -15.711 -2.165 3.532 -2.735 H27 Y7N 42 Y7N H201 H201 H 0 0 N N N -36.466 31.011 -17.781 3.902 1.136 0.943 H201 Y7N 43 Y7N H202 H202 H 0 0 N N N -38.132 31.182 -17.131 4.372 -0.499 1.468 H202 Y7N 44 Y7N H26 H26 H 0 1 N N N -34.666 31.004 -16.373 1.725 -0.453 0.962 H26 Y7N 45 Y7N H181 H181 H 0 0 N N N -30.637 36.973 -10.722 -7.331 2.511 0.771 H181 Y7N 46 Y7N H182 H182 H 0 0 N N N -29.531 35.648 -11.220 -5.992 3.483 1.462 H182 Y7N 47 Y7N H211 H211 H 0 0 N N N -37.427 33.400 -16.138 5.958 -0.654 -0.431 H211 Y7N 48 Y7N H212 H212 H 0 0 N N N -35.873 33.235 -17.024 5.489 0.980 -0.957 H212 Y7N 49 Y7N H221 H221 H 0 0 N N N -38.002 32.601 -18.844 6.266 1.901 1.211 H221 Y7N 50 Y7N H222 H222 H 0 0 N N N -38.426 34.137 -18.013 6.735 0.266 1.736 H222 Y7N 51 Y7N H231 H231 H 0 0 N N N -36.449 35.205 -18.726 8.321 0.111 -0.163 H231 Y7N 52 Y7N H232 H232 H 0 0 N N N -35.646 33.649 -19.128 7.852 1.745 -0.689 H232 Y7N 53 Y7N H241 H241 H 0 0 N N N -37.115 33.290 -21.008 8.629 2.665 1.478 H241 Y7N 54 Y7N H242 H242 H 0 0 N N N -38.161 34.669 -20.526 9.099 1.031 2.004 H242 Y7N 55 Y7N H251 H251 H 0 0 N N N -36.565 35.300 -22.216 10.184 2.399 -0.371 H251 Y7N 56 Y7N H252 H252 H 0 0 N N N -36.261 36.110 -20.830 10.965 2.242 1.089 H252 Y7N 57 # 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 Y7N C1 C2 SING Y N 1 Y7N C1 C3 DOUB Y N 2 Y7N C2 C5 DOUB Y N 3 Y7N C3 C7 SING Y N 4 Y7N C4 C6 SING Y N 5 Y7N C4 C8 DOUB Y N 6 Y7N C5 C10 SING Y N 7 Y7N C6 C11 DOUB Y N 8 Y7N C7 C10 DOUB Y N 9 Y7N C7 C13 SING N N 10 Y7N C8 C9 SING Y N 11 Y7N C8 C14 SING N N 12 Y7N C9 C12 DOUB Y N 13 Y7N C9 C15 SING N N 14 Y7N C10 C17 SING N N 15 Y7N C11 C12 SING Y N 16 Y7N C11 O29 SING N N 17 Y7N C12 O30 SING N N 18 Y7N C13 C14 DOUB N E 19 Y7N C13 C19 SING N N 20 Y7N C15 O31 DOUB N N 21 Y7N C15 O27 SING N N 22 Y7N C16 C20 SING N N 23 Y7N C16 N26 SING N N 24 Y7N C16 O28 DOUB N N 25 Y7N C17 C19 SING N N 26 Y7N C18 O29 SING N N 27 Y7N C18 O30 SING N N 28 Y7N C19 N26 SING N N 29 Y7N C20 C21 SING N N 30 Y7N C21 C22 SING N N 31 Y7N C22 C23 SING N N 32 Y7N C23 C24 SING N N 33 Y7N C24 N25 SING N N 34 Y7N C1 H1 SING N N 35 Y7N C2 H2 SING N N 36 Y7N C3 H3 SING N N 37 Y7N C5 H5 SING N N 38 Y7N C4 H4 SING N N 39 Y7N C6 H6 SING N N 40 Y7N C14 H14 SING N N 41 Y7N C17 H171 SING N N 42 Y7N C17 H172 SING N N 43 Y7N C19 H19 SING N N 44 Y7N O27 H27 SING N N 45 Y7N C20 H201 SING N N 46 Y7N C20 H202 SING N N 47 Y7N N26 H26 SING N N 48 Y7N C18 H181 SING N N 49 Y7N C18 H182 SING N N 50 Y7N C21 H211 SING N N 51 Y7N C21 H212 SING N N 52 Y7N C22 H221 SING N N 53 Y7N C22 H222 SING N N 54 Y7N C23 H231 SING N N 55 Y7N C23 H232 SING N N 56 Y7N C24 H241 SING N N 57 Y7N C24 H242 SING N N 58 Y7N N25 H251 SING N N 59 Y7N N25 H252 SING N N 60 # 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 Y7N SMILES ACDLabs 12.01 "O=C(NC2C(/c1ccccc1C2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN" Y7N InChI InChI 1.03 "InChI=1S/C24H26N2O5/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/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13-14,25H2,(H,26,27)(H,28,29)/b18-12+/t19-/m0/s1" Y7N InChIKey InChI 1.03 FRMVVXQYUFKPPV-GQEMFKIVSA-N Y7N SMILES_CANONICAL CACTVS 3.385 "NCCCCCC(=O)N[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O" Y7N SMILES CACTVS 3.385 "NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O" Y7N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN" Y7N SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CC(C2=Cc3ccc4c(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 Y7N "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(E)-{(2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-ylidene}methyl]-1,3-benzodioxole-4-carboxylic acid" Y7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]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 Y7N "Create component" 2013-12-07 EBI Y7N "Initial release" 2014-01-08 RCSB Y7N "Modify descriptor" 2014-09-05 RCSB #