data_DMC # _chem_comp.id DMC _chem_comp.name "3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 249.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DMC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4GCH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 DMC O O O 0 1 N N N 36.765 76.144 83.644 -0.609 0.810 4.901 O DMC 1 DMC C C C 0 1 N N N 37.217 76.489 84.739 0.214 0.022 4.475 C DMC 2 DMC CA CA C 0 1 N N N 36.519 76.496 86.141 0.299 -0.228 3.085 CA DMC 3 DMC CB1 CB1 C 0 1 N N N 37.681 77.074 87.179 -0.535 0.407 2.230 CB1 DMC 4 DMC CB2 CB2 C 0 1 N N N 35.194 75.967 86.064 1.318 -1.204 2.556 CB2 DMC 5 DMC CG CG C 0 1 Y N N 37.437 77.228 88.872 -0.330 0.291 0.783 CG DMC 6 DMC CD1 CD1 C 0 1 Y N N 38.488 77.718 89.609 -1.435 0.216 -0.083 CD1 DMC 7 DMC CE1 CE1 C 0 1 Y N N 38.335 77.787 90.989 -1.229 0.113 -1.446 CE1 DMC 8 DMC CZ CZ C 0 1 Y N N 37.127 77.409 91.611 0.065 0.074 -1.951 CZ DMC 9 DMC CE2 CE2 C 0 1 Y N N 36.121 76.909 90.851 1.158 0.150 -1.089 CE2 DMC 10 DMC CD2 CD2 C 0 1 Y N N 36.255 76.805 89.522 0.968 0.256 0.257 CD2 DMC 11 DMC OH OH O 0 1 N N N 39.443 78.054 89.287 -2.696 0.249 0.415 OH DMC 12 DMC N N N 0 1 N N N 36.962 77.492 92.818 0.270 -0.033 -3.322 N DMC 13 DMC CH1 CH1 C 0 1 N N N 35.567 77.393 93.374 1.626 -0.216 -3.847 CH1 DMC 14 DMC CH2 CH2 C 0 1 N N N 38.349 78.518 93.511 -0.867 0.035 -4.241 CH2 DMC 15 DMC CM1 CM1 C 0 1 N N N 34.327 77.186 93.624 2.256 1.151 -4.119 CM1 DMC 16 DMC CM2 CM2 C 0 1 N N N 39.712 79.176 92.586 -1.424 -1.371 -4.469 CM2 DMC 17 DMC OXT OXT O 0 1 N Y N 38.658 76.947 84.513 1.046 -0.611 5.327 OXT DMC 18 DMC HB1 HB1 H 0 1 N N N 38.645 77.364 86.729 -1.353 0.999 2.614 HB1 DMC 19 DMC HB21 1HB2 H 0 0 N N N 34.697 75.972 87.062 1.813 -1.700 3.391 HB21 DMC 20 DMC HB22 2HB2 H 0 0 N N N 34.583 76.502 85.300 0.821 -1.948 1.935 HB22 DMC 21 DMC HB23 3HB2 H 0 0 N N N 35.185 74.949 85.607 2.059 -0.669 1.961 HB23 DMC 22 DMC HE1 HE1 H 0 1 N N N 39.182 78.145 91.597 -2.073 0.054 -2.118 HE1 DMC 23 DMC HE2 HE2 H 0 1 N N N 35.178 76.581 91.321 2.160 0.123 -1.489 HE2 DMC 24 DMC HD2 HD2 H 0 1 N N N 35.402 76.376 88.969 1.819 0.314 0.919 HD2 DMC 25 DMC HO HO H 0 1 N N N 40.169 78.392 89.796 -2.961 1.178 0.444 HO DMC 26 DMC HH11 1HH1 H 0 0 N N N 35.906 76.902 94.316 1.582 -0.787 -4.775 HH11 DMC 27 DMC HH12 2HH1 H 0 0 N N N 35.485 78.492 93.541 2.229 -0.755 -3.117 HH12 DMC 28 DMC HH21 1HH2 H 0 0 N N N 37.874 79.381 94.032 -1.643 0.668 -3.812 HH21 DMC 29 DMC HH22 2HH2 H 0 0 N N N 38.790 77.929 94.349 -0.541 0.455 -5.193 HH22 DMC 30 DMC HM11 1HM1 H 0 0 N N N 33.293 77.112 94.035 3.265 1.015 -4.510 HM11 DMC 31 DMC HM12 2HM1 H 0 0 N N N 33.987 77.676 92.681 1.653 1.690 -4.850 HM12 DMC 32 DMC HM13 3HM1 H 0 0 N N N 34.408 76.086 93.456 2.300 1.722 -3.192 HM13 DMC 33 DMC HM21 1HM2 H 0 0 N N N 40.543 79.791 93.001 -2.272 -1.320 -5.153 HM21 DMC 34 DMC HM22 2HM2 H 0 0 N N N 40.187 78.312 92.064 -0.648 -2.004 -4.899 HM22 DMC 35 DMC HM23 3HM2 H 0 0 N N N 39.271 79.764 91.747 -1.750 -1.791 -3.518 HM23 DMC 36 DMC HXT HXT H 0 1 N N N 39.006 77.212 85.356 0.825 -0.301 6.216 HXT DMC 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 DMC O C DOUB N N 1 DMC C CA SING N N 2 DMC C OXT SING N N 3 DMC CA CB1 DOUB N E 4 DMC CA CB2 SING N N 5 DMC CB1 CG SING N N 6 DMC CB1 HB1 SING N N 7 DMC CB2 HB21 SING N N 8 DMC CB2 HB22 SING N N 9 DMC CB2 HB23 SING N N 10 DMC CG CD1 DOUB Y N 11 DMC CG CD2 SING Y N 12 DMC CD1 CE1 SING Y N 13 DMC CD1 OH SING N N 14 DMC CE1 CZ DOUB Y N 15 DMC CE1 HE1 SING N N 16 DMC CZ CE2 SING Y N 17 DMC CZ N SING N N 18 DMC CE2 CD2 DOUB Y N 19 DMC CE2 HE2 SING N N 20 DMC CD2 HD2 SING N N 21 DMC OH HO SING N N 22 DMC N CH1 SING N N 23 DMC N CH2 SING N N 24 DMC CH1 CM1 SING N N 25 DMC CH1 HH11 SING N N 26 DMC CH1 HH12 SING N N 27 DMC CH2 CM2 SING N N 28 DMC CH2 HH21 SING N N 29 DMC CH2 HH22 SING N N 30 DMC CM1 HM11 SING N N 31 DMC CM1 HM12 SING N N 32 DMC CM1 HM13 SING N N 33 DMC CM2 HM21 SING N N 34 DMC CM2 HM22 SING N N 35 DMC CM2 HM23 SING N N 36 DMC OXT HXT SING N N 37 # # 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 DMC SMILES ACDLabs 10.04 "O=C(O)/C(=C/c1ccc(cc1O)N(CC)CC)C" DMC SMILES_CANONICAL CACTVS 3.341 "CCN(CC)c1ccc(/C=C(C)/C(O)=O)c(O)c1" DMC SMILES CACTVS 3.341 "CCN(CC)c1ccc(C=C(C)C(O)=O)c(O)c1" DMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)c1ccc(c(c1)O)\C=C(/C)\C(=O)O" DMC SMILES "OpenEye OEToolkits" 1.5.0 "CCN(CC)c1ccc(c(c1)O)C=C(C)C(=O)O" DMC InChI InChI 1.03 "InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+" DMC InChIKey InChI 1.03 JAEWDFYDSACHDN-CSKARUKUSA-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 DMC "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid" DMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-(4-diethylamino-2-hydroxy-phenyl)-2-methyl-prop-2-enoic 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 DMC "Create component" 1999-07-08 RCSB DMC "Modify descriptor" 2011-06-04 RCSB DMC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DMC _pdbx_chem_comp_synonyms.name "PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##