data_NO1 # _chem_comp.id NO1 _chem_comp.name "4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 205.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NO1 _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 2ZJP _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 NO1 C C C 0 1 N N N 124.558 84.540 117.697 -3.074 -0.251 0.000 C NO1 1 NO1 O O O 0 1 N N N 125.659 84.628 118.228 -3.368 -1.431 -0.002 O NO1 2 NO1 OXT OXT O 0 1 N Y N 123.947 83.665 117.974 -4.044 0.685 0.010 OXT NO1 3 NO1 CB CB C 0 1 N N N 125.926 87.143 116.564 -0.662 -2.199 -0.009 CB NO1 4 NO1 CG CG C 0 1 Y N N 124.605 86.553 116.180 -0.599 -0.693 -0.006 CG NO1 5 NO1 CD1 CD1 C 0 1 Y N N 123.969 85.467 116.739 -1.662 0.154 -0.002 CD1 NO1 6 NO1 NE1 NE1 N 0 1 Y N N 122.641 85.232 116.157 -1.202 1.457 0.000 NE1 NO1 7 NO1 CD2 CD2 C 0 1 Y N N 123.652 87.026 115.264 0.579 0.093 -0.001 CD2 NO1 8 NO1 CE2 CE2 C 0 1 Y N N 122.409 86.316 115.235 0.172 1.442 -0.003 CE2 NO1 9 NO1 CE3 CE3 C 0 1 Y N N 123.558 88.172 114.144 1.944 -0.220 0.003 CE3 NO1 10 NO1 CZ2 CZ2 C 0 1 Y N N 121.193 86.494 114.610 1.136 2.446 -0.004 CZ2 NO1 11 NO1 CZ3 CZ3 C 0 1 Y N N 122.438 88.377 113.542 2.870 0.782 0.008 CZ3 NO1 12 NO1 CH2 CH2 C 0 1 Y N N 121.166 87.573 113.707 2.472 2.113 -0.008 CH2 NO1 13 NO1 CF CF C 0 1 N N N 124.738 88.773 113.854 2.389 -1.660 0.002 CF NO1 14 NO1 OH OH O 0 1 N Y N 125.691 87.642 113.352 3.817 -1.717 0.006 OH NO1 15 NO1 HB1C HB1C H 0 0 N N N 126.539 87.288 115.663 -0.679 -2.560 -1.038 HB1C NO1 16 NO1 HB2C HB2C H 0 0 N N N 125.765 88.113 117.057 0.213 -2.600 0.502 HB2C NO1 17 NO1 HB3C HB3C H 0 0 N N N 126.445 86.462 117.255 -1.565 -2.526 0.506 HB3C NO1 18 NO1 HE1 HE1 H 0 1 N N N 122.022 84.473 116.359 -1.758 2.252 0.003 HE1 NO1 19 NO1 HZ2 HZ2 H 0 1 N N N 120.338 85.862 114.797 0.837 3.484 -0.001 HZ2 NO1 20 NO1 HZ3 HZ3 H 0 1 N N N 122.403 89.206 112.850 3.922 0.539 0.011 HZ3 NO1 21 NO1 HF1C HF1C H 0 0 N N N 124.601 89.538 113.075 2.003 -2.160 0.890 HF1C NO1 22 NO1 HF2C HF2C H 0 0 N N N 125.153 89.283 114.735 2.009 -2.157 -0.890 HF2C NO1 23 NO1 HH2 HH2 H 0 1 N N N 120.272 87.818 113.153 3.218 2.894 -0.008 HH2 NO1 24 NO1 HH HH H 0 1 N N N 125.884 87.776 112.432 4.175 -2.615 0.006 HH NO1 25 NO1 HXT HXT H 0 1 N N N 124.423 83.131 118.599 -4.958 0.370 0.015 HXT NO1 26 # 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 NO1 C O DOUB N N 1 NO1 C CD1 SING N N 2 NO1 CB CG SING N N 3 NO1 CG CD1 DOUB Y N 4 NO1 CG CD2 SING Y N 5 NO1 CD1 NE1 SING Y N 6 NO1 NE1 CE2 SING Y N 7 NO1 CD2 CE2 SING Y N 8 NO1 CD2 CE3 DOUB Y N 9 NO1 CE2 CZ2 DOUB Y N 10 NO1 CE3 CZ3 SING Y N 11 NO1 CE3 CF SING N N 12 NO1 CZ2 CH2 SING Y N 13 NO1 CZ3 CH2 DOUB Y N 14 NO1 CF OH SING N N 15 NO1 C OXT SING N N 16 NO1 CB HB1C SING N N 17 NO1 CB HB2C SING N N 18 NO1 CB HB3C SING N N 19 NO1 NE1 HE1 SING N N 20 NO1 CZ2 HZ2 SING N N 21 NO1 CZ3 HZ3 SING N N 22 NO1 CF HF1C SING N N 23 NO1 CF HF2C SING N N 24 NO1 CH2 HH2 SING N N 25 NO1 OH HH SING N N 26 NO1 OXT HXT SING N N 27 # 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 NO1 SMILES ACDLabs 10.04 "O=C(O)c2c(c1c(cccc1n2)CO)C" NO1 SMILES_CANONICAL CACTVS 3.352 "Cc1c([nH]c2cccc(CO)c12)C(O)=O" NO1 SMILES CACTVS 3.352 "Cc1c([nH]c2cccc(CO)c12)C(O)=O" NO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1c2c(cccc2[nH]c1C(=O)O)CO" NO1 SMILES "OpenEye OEToolkits" 1.6.1 "Cc1c2c(cccc2[nH]c1C(=O)O)CO" NO1 InChI InChI 1.03 "InChI=1S/C11H11NO3/c1-6-9-7(5-13)3-2-4-8(9)12-10(6)11(14)15/h2-4,12-13H,5H2,1H3,(H,14,15)" NO1 InChIKey InChI 1.03 BSECKLZXEJBFRE-UHFFFAOYSA-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 NO1 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid" NO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(hydroxymethyl)-3-methyl-1H-indole-2-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 NO1 "Create component" 2010-11-03 EBI NO1 "Modify aromatic_flag" 2011-06-04 RCSB NO1 "Modify descriptor" 2011-06-04 RCSB #