data_NMH # _chem_comp.id NMH _chem_comp.name "(R)-N-(1-METHYL-HEXYL)-FORMAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-16 _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 143.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NMH _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 1P1R _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 NMH C7 C7 C 0 1 N N N 17.202 6.355 14.540 0.296 0.067 4.790 C7 NMH 1 NMH C6 C6 C 0 1 N N N 18.453 5.614 14.094 0.757 -0.157 3.349 C6 NMH 2 NMH C5 C5 C 0 1 N N N 18.206 4.731 12.863 -0.426 0.035 2.399 C5 NMH 3 NMH C4 C4 C 0 1 N N N 19.337 3.741 12.603 0.035 -0.189 0.957 C4 NMH 4 NMH C3 C3 C 0 1 N N N 18.759 2.513 11.916 -1.148 0.003 0.007 C3 NMH 5 NMH C2 C2 C 0 1 N N R 19.745 1.417 11.520 -0.687 -0.221 -1.433 C2 NMH 6 NMH C1 C1 C 0 1 N N N 20.370 0.789 12.745 -1.871 -0.028 -2.383 C1 NMH 7 NMH N N N 0 1 N N N 19.036 0.375 10.791 0.365 0.741 -1.764 N NMH 8 NMH C C C 0 1 N N N 19.488 -0.295 9.737 1.320 0.415 -2.658 C NMH 9 NMH O O O 0 1 N N N 20.551 -0.054 9.190 1.307 -0.675 -3.188 O NMH 10 NMH HC71 1HC7 H 0 0 N N N 17.381 6.996 15.434 1.139 -0.069 5.467 HC71 NMH 11 NMH HC72 2HC7 H 0 0 N N N 16.766 6.947 13.702 -0.091 1.080 4.894 HC72 NMH 12 NMH HC73 3HC7 H 0 0 N N N 16.358 5.647 14.716 -0.487 -0.649 5.037 HC73 NMH 13 NMH HC61 1HC6 H 0 0 N N N 19.296 6.321 13.917 1.541 0.559 3.103 HC61 NMH 14 NMH HC62 2HC6 H 0 0 N N N 18.888 5.021 14.932 1.145 -1.170 3.245 HC62 NMH 15 NMH HC51 1HC5 H 0 0 N N N 17.226 4.204 12.941 -1.210 -0.681 2.645 HC51 NMH 16 NMH HC52 2HC5 H 0 0 N N N 18.006 5.353 11.959 -0.814 1.048 2.503 HC52 NMH 17 NMH HC41 1HC4 H 0 0 N N N 20.178 4.194 12.029 0.818 0.527 0.711 HC41 NMH 18 NMH HC42 2HC4 H 0 0 N N N 19.902 3.485 13.529 0.423 -1.202 0.854 HC42 NMH 19 NMH HC31 1HC3 H 0 0 N N N 17.951 2.077 12.548 -1.932 -0.713 0.254 HC31 NMH 20 NMH HC32 2HC3 H 0 0 N N N 18.172 2.827 11.021 -1.536 1.016 0.111 HC32 NMH 21 NMH HC2 HC2 H 0 1 N N N 20.542 1.874 10.889 -0.299 -1.234 -1.537 HC2 NMH 22 NMH HC11 1HC1 H 0 0 N N N 21.090 -0.011 12.455 -2.259 0.984 -2.280 HC11 NMH 23 NMH HC12 2HC1 H 0 0 N N N 20.845 1.553 13.403 -1.542 -0.188 -3.410 HC12 NMH 24 NMH HC13 3HC1 H 0 0 N N N 19.597 0.412 13.455 -2.655 -0.745 -2.137 HC13 NMH 25 NMH "HN'" HN* H 0 1 N N N 18.097 0.074 11.053 0.376 1.614 -1.340 "HN'" NMH 26 NMH "HC'" HC* H 0 1 N N N 18.930 -1.126 9.274 2.097 1.125 -2.902 "HC'" NMH 27 # 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 NMH C7 C6 SING N N 1 NMH C7 HC71 SING N N 2 NMH C7 HC72 SING N N 3 NMH C7 HC73 SING N N 4 NMH C6 C5 SING N N 5 NMH C6 HC61 SING N N 6 NMH C6 HC62 SING N N 7 NMH C5 C4 SING N N 8 NMH C5 HC51 SING N N 9 NMH C5 HC52 SING N N 10 NMH C4 C3 SING N N 11 NMH C4 HC41 SING N N 12 NMH C4 HC42 SING N N 13 NMH C3 C2 SING N N 14 NMH C3 HC31 SING N N 15 NMH C3 HC32 SING N N 16 NMH C2 C1 SING N N 17 NMH C2 N SING N N 18 NMH C2 HC2 SING N N 19 NMH C1 HC11 SING N N 20 NMH C1 HC12 SING N N 21 NMH C1 HC13 SING N N 22 NMH N C SING N N 23 NMH N "HN'" SING N N 24 NMH C O DOUB N N 25 NMH C "HC'" SING N N 26 # 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 NMH SMILES ACDLabs 10.04 "O=CNC(CCCCC)C" NMH SMILES_CANONICAL CACTVS 3.341 "CCCCC[C@@H](C)NC=O" NMH SMILES CACTVS 3.341 "CCCCC[CH](C)NC=O" NMH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[C@@H](C)NC=O" NMH SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(C)NC=O" NMH InChI InChI 1.03 "InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m1/s1" NMH InChIKey InChI 1.03 GFVRKPKAQHTAQK-MRVPVSSYSA-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 NMH "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R)-1-methylhexyl]formamide" NMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R)-heptan-2-yl]methanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NMH "Create component" 2003-04-16 RCSB NMH "Modify descriptor" 2011-06-04 RCSB #