data_43O # _chem_comp.id 43O _chem_comp.name "N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-29 _chem_comp.pdbx_modified_date 2015-06-26 _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 262.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 43O _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 4XWY _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 43O CAN C1 C 0 1 N N N -48.832 10.976 13.060 -0.991 3.506 0.131 CAN 43O 1 43O CAH C2 C 0 1 Y N N -48.155 10.055 12.069 -1.730 2.194 0.064 CAH 43O 2 43O NAG N1 N 0 1 Y N N -46.850 9.880 11.939 -2.986 2.026 -0.452 NAG 43O 3 43O CAC C3 C 0 1 Y N N -46.681 9.011 10.934 -3.358 0.701 -0.357 CAC 43O 4 43O CAD C4 C 0 1 Y N N -45.572 8.510 10.402 -4.503 0.002 -0.722 CAD 43O 5 43O CAE C5 C 0 1 Y N N -45.654 7.570 9.365 -4.584 -1.353 -0.493 CAE 43O 6 43O CAF C6 C 0 1 Y N N -46.907 7.181 8.901 -3.528 -2.037 0.103 CAF 43O 7 43O OAM O1 O 0 1 N N N -47.027 6.277 7.887 -3.625 -3.375 0.322 OAM 43O 8 43O CAA C7 C 0 1 Y N N -48.037 7.763 9.456 -2.382 -1.361 0.472 CAA 43O 9 43O CAB C8 C 0 1 Y N N -47.898 8.646 10.457 -2.288 0.014 0.245 CAB 43O 10 43O CAI C9 C 0 1 Y N N -48.792 9.258 11.218 -1.252 1.018 0.497 CAI 43O 11 43O CAJ C10 C 0 1 N N N -50.298 9.223 11.037 0.097 0.775 1.125 CAJ 43O 12 43O CAK C11 C 0 1 N N N -50.965 8.538 12.222 1.115 0.440 0.033 CAK 43O 13 43O NAL N2 N 0 1 N N N -51.555 7.319 11.712 2.426 0.204 0.644 NAL 43O 14 43O CAO C12 C 0 1 N N N -52.803 7.222 11.288 3.483 -0.109 -0.131 CAO 43O 15 43O OAP O2 O 0 1 N N N -53.194 6.257 10.653 3.350 -0.196 -1.333 OAP 43O 16 43O CAQ C13 C 0 1 N N N -53.638 8.424 11.551 4.832 -0.352 0.497 CAQ 43O 17 43O OAR O3 O 0 1 N N N -55.014 8.137 11.317 5.783 -0.665 -0.523 OAR 43O 18 43O CAS C14 C 0 1 N N N -55.580 9.371 10.849 7.101 -0.914 -0.031 CAS 43O 19 43O H1 H1 H 0 1 N N N -49.011 10.435 14.001 -1.219 4.004 1.074 H1 43O 20 43O H2 H2 H 0 1 N N N -48.185 11.845 13.254 0.081 3.323 0.066 H2 43O 21 43O H3 H3 H 0 1 N N N -49.792 11.319 12.646 -1.302 4.141 -0.699 H3 43O 22 43O H4 H4 H 0 1 N N N -46.131 10.312 12.484 -3.533 2.733 -0.829 H4 43O 23 43O H5 H5 H 0 1 N N N -44.607 8.827 10.768 -5.329 0.522 -1.184 H5 43O 24 43O H6 H6 H 0 1 N N N -44.757 7.153 8.932 -5.476 -1.891 -0.779 H6 43O 25 43O H7 H7 H 0 1 N N N -47.947 6.130 7.701 -3.304 -3.918 -0.412 H7 43O 26 43O H8 H8 H 0 1 N N N -49.019 7.508 9.086 -1.563 -1.892 0.934 H8 43O 27 43O H9 H9 H 0 1 N N N -50.676 10.253 10.955 0.416 1.671 1.657 H9 43O 28 43O H10 H10 H 0 1 N N N -50.539 8.670 10.117 0.027 -0.058 1.825 H10 43O 29 43O H11 H11 H 0 1 N N N -50.219 8.304 12.996 0.795 -0.456 -0.499 H11 43O 30 43O H12 H12 H 0 1 N N N -51.744 9.188 12.648 1.185 1.273 -0.666 H12 43O 31 43O H13 H13 H 0 1 N N N -50.983 6.499 11.678 2.533 0.273 1.605 H13 43O 32 43O H14 H14 H 0 1 N N N -53.506 8.734 12.598 5.151 0.544 1.029 H14 43O 33 43O H15 H15 H 0 1 N N N -53.320 9.239 10.884 4.762 -1.184 1.197 H15 43O 34 43O H16 H16 H 0 1 N N N -56.651 9.229 10.644 7.468 -0.029 0.490 H16 43O 35 43O H17 H17 H 0 1 N N N -55.453 10.147 11.618 7.078 -1.758 0.658 H17 43O 36 43O H18 H18 H 0 1 N N N -55.069 9.682 9.926 7.763 -1.144 -0.866 H18 43O 37 # 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 43O OAM CAF SING N N 1 43O CAF CAE DOUB Y N 2 43O CAF CAA SING Y N 3 43O CAE CAD SING Y N 4 43O CAA CAB DOUB Y N 5 43O CAD CAC DOUB Y N 6 43O CAB CAC SING Y N 7 43O CAB CAI SING Y N 8 43O OAP CAO DOUB N N 9 43O CAS OAR SING N N 10 43O CAC NAG SING Y N 11 43O CAJ CAI SING N N 12 43O CAJ CAK SING N N 13 43O CAI CAH DOUB Y N 14 43O CAO CAQ SING N N 15 43O CAO NAL SING N N 16 43O OAR CAQ SING N N 17 43O NAL CAK SING N N 18 43O NAG CAH SING Y N 19 43O CAH CAN SING N N 20 43O CAN H1 SING N N 21 43O CAN H2 SING N N 22 43O CAN H3 SING N N 23 43O NAG H4 SING N N 24 43O CAD H5 SING N N 25 43O CAE H6 SING N N 26 43O OAM H7 SING N N 27 43O CAA H8 SING N N 28 43O CAJ H9 SING N N 29 43O CAJ H10 SING N N 30 43O CAK H11 SING N N 31 43O CAK H12 SING N N 32 43O NAL H13 SING N N 33 43O CAQ H14 SING N N 34 43O CAQ H15 SING N N 35 43O CAS H16 SING N N 36 43O CAS H17 SING N N 37 43O CAS H18 SING N N 38 # 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 43O SMILES ACDLabs 12.01 "O=C(NCCc2c1cc(O)ccc1nc2C)COC" 43O InChI InChI 1.03 "InChI=1S/C14H18N2O3/c1-9-11(5-6-15-14(18)8-19-2)12-7-10(17)3-4-13(12)16-9/h3-4,7,16-17H,5-6,8H2,1-2H3,(H,15,18)" 43O InChIKey InChI 1.03 YBXBWBBVLXZQBJ-UHFFFAOYSA-N 43O SMILES_CANONICAL CACTVS 3.385 "COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12" 43O SMILES CACTVS 3.385 "COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12" 43O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c2cc(ccc2[nH]1)O)CCNC(=O)COC" 43O SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c2cc(ccc2[nH]1)O)CCNC(=O)COC" # 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 43O "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide" 43O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methoxy-N-[2-(2-methyl-5-oxidanyl-1H-indol-3-yl)ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 43O "Create component" 2015-01-29 EBI 43O "Initial release" 2015-07-01 RCSB #