data_BLN # _chem_comp.id BLN _chem_comp.name "MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-10-04 _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 402.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BLN _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 1MS6 _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 BLN C1 C1 C 0 1 N N N 50.679 28.984 61.669 3.779 0.842 0.127 C1 BLN 1 BLN C2 C2 C 0 1 N N N 51.567 29.631 63.869 6.076 1.580 0.606 C2 BLN 2 BLN C3 C3 C 0 1 N N N 51.910 28.836 65.133 7.060 0.865 1.538 C3 BLN 3 BLN C5 C5 C 0 1 N N N 53.060 27.173 63.900 6.654 -1.216 0.635 C5 BLN 4 BLN C6 C6 C 0 1 N N N 52.705 27.816 62.546 5.632 -0.696 -0.375 C6 BLN 5 BLN O1 O1 O 0 1 N N N 49.779 29.817 61.776 3.374 1.941 0.451 O1 BLN 6 BLN O2 O2 O 0 1 N N N 53.152 28.155 64.936 7.663 -0.229 0.849 O2 BLN 7 BLN N1 N1 N 0 1 N N N 51.616 28.789 62.649 5.103 0.588 0.118 N1 BLN 8 BLN N N N 0 1 N N N 50.788 28.258 60.555 2.906 -0.123 -0.224 N BLN 9 BLN CA CA C 0 1 N N S 49.792 28.425 59.484 1.476 0.184 -0.318 CA BLN 10 BLN CB CB C 0 1 N N N 50.193 27.639 58.231 1.181 0.828 -1.674 CB BLN 11 BLN CG CG C 0 1 N N N 51.505 28.089 57.576 -0.294 1.228 -1.738 CG BLN 12 BLN CD1 CD1 C 0 1 N N N 51.832 27.198 56.367 -0.567 2.337 -0.720 CD1 BLN 13 BLN CD2 CD2 C 0 1 N N N 51.372 29.551 57.133 -0.625 1.735 -3.144 CD2 BLN 14 BLN C C C 0 1 N N N 48.477 27.897 60.064 0.680 -1.089 -0.183 C BLN 15 BLN O O O 0 1 N N N 48.468 26.842 60.685 1.211 -2.161 -0.384 O BLN 16 BLN "CB'" "CB'" C 0 1 N N N 45.350 29.445 60.958 -2.586 -2.066 1.193 "CB'" BLN 17 BLN "N'" "N'" N 0 1 N N N 47.370 28.610 59.857 -0.622 -1.036 0.161 "N'" BLN 18 BLN OG OG O 0 1 N N N 45.079 30.263 59.840 -3.472 -1.080 0.660 OG BLN 19 BLN CD CD C 0 1 N N N 44.786 31.603 60.223 -4.542 -0.936 1.597 CD BLN 20 BLN "C1'" "C1'" C 0 1 Y N N 44.039 32.240 59.090 -5.517 0.095 1.092 "C1'" BLN 21 BLN "C2'" "C2'" C 0 1 Y N N 42.660 32.165 59.027 -6.577 -0.290 0.292 "C2'" BLN 22 BLN "C3'" "C3'" C 0 1 Y N N 41.958 32.747 57.961 -7.472 0.656 -0.172 "C3'" BLN 23 BLN "C4'" "C4'" C 0 1 Y N N 42.648 33.410 56.955 -7.308 1.987 0.165 "C4'" BLN 24 BLN "C5'" "C5'" C 0 1 Y N N 44.035 33.492 57.007 -6.248 2.371 0.965 "C5'" BLN 25 BLN "C6'" "C6'" C 0 1 Y N N 44.723 32.908 58.071 -5.356 1.425 1.433 "C6'" BLN 26 BLN "C'" "C'" C 0 1 N N N 45.193 27.361 59.600 -1.924 -2.602 -1.105 "C'" BLN 27 BLN N40 N40 N 0 1 N N N 43.898 27.182 59.816 -2.320 -2.860 -2.139 N40 BLN 28 BLN "CA'" "CA'" C 0 1 N N R 46.097 28.203 60.477 -1.411 -2.268 0.233 "CA'" BLN 29 BLN HC21 1HC2 H 0 0 N N N 52.221 30.529 63.767 6.615 2.012 -0.237 HC21 BLN 30 BLN HC22 2HC2 H 0 0 N N N 50.581 30.141 63.968 5.556 2.366 1.153 HC22 BLN 31 BLN HC31 1HC3 H 0 0 N N N 51.090 28.143 65.433 7.834 1.565 1.855 HC31 BLN 32 BLN HC32 2HC3 H 0 0 N N N 51.918 29.475 66.047 6.527 0.494 2.413 HC32 BLN 33 BLN HC51 1HC5 H 0 0 N N N 53.991 26.563 63.831 7.113 -2.127 0.251 HC51 BLN 34 BLN HC52 2HC5 H 0 0 N N N 52.343 26.362 64.168 6.151 -1.432 1.577 HC52 BLN 35 BLN HC61 1HC6 H 0 0 N N N 52.474 27.037 61.782 4.819 -1.415 -0.480 HC61 BLN 36 BLN HC62 2HC6 H 0 0 N N N 53.605 28.273 62.072 6.114 -0.542 -1.341 HC62 BLN 37 BLN HN HN H 0 1 N N N 51.581 27.617 60.524 3.223 -1.019 -0.414 HN BLN 38 BLN HCA HCA H 0 1 N N N 49.705 29.491 59.167 1.198 0.872 0.480 HCA BLN 39 BLN HCB1 1HCB H 0 0 N N N 49.365 27.656 57.485 1.399 0.116 -2.470 HCB1 BLN 40 BLN HCB2 2HCB H 0 0 N N N 50.230 26.548 58.457 1.803 1.714 -1.798 HCB2 BLN 41 BLN HCG HCG H 0 1 N N N 52.336 27.998 58.314 -0.916 0.363 -1.509 HCG BLN 42 BLN HD11 1HD1 H 0 0 N N N 50.992 27.166 55.635 -1.591 2.691 -0.834 HD11 BLN 43 BLN HD12 2HD1 H 0 0 N N N 52.786 27.525 55.891 -0.428 1.946 0.288 HD12 BLN 44 BLN HD13 3HD1 H 0 0 N N N 51.854 26.117 56.641 0.124 3.163 -0.887 HD13 BLN 45 BLN HD21 1HD2 H 0 0 N N N 51.065 30.221 57.970 -0.003 2.600 -3.373 HD21 BLN 46 BLN HD22 2HD2 H 0 0 N N N 52.326 29.878 56.657 -0.430 0.945 -3.870 HD22 BLN 47 BLN HD23 3HD2 H 0 0 N N N 50.490 29.714 56.470 -1.676 2.020 -3.190 HD23 BLN 48 BLN "HB'1" "1HB'" H 0 0 N N N 44.432 29.195 61.539 -3.121 -3.007 1.316 "HB'1" BLN 49 BLN "HB'2" "2HB'" H 0 0 N N N 45.896 29.988 61.764 -2.210 -1.732 2.161 "HB'2" BLN 50 BLN "HN'" "HN'" H 0 1 N N N 47.491 29.425 59.255 -1.037 -0.182 0.360 "HN'" BLN 51 BLN HCD1 1HCD H 0 0 N N N 45.693 32.178 60.524 -5.052 -1.892 1.715 HCD1 BLN 52 BLN HCD2 2HCD H 0 0 N N N 44.243 31.669 61.194 -4.142 -0.617 2.559 HCD2 BLN 53 BLN "H2'C" "CH2'" H 0 0 N N N 42.118 31.639 59.831 -6.706 -1.329 0.029 "H2'C" BLN 54 BLN "H3'C" "CH3'" H 0 0 N N N 40.858 32.683 57.914 -8.300 0.356 -0.798 "H3'C" BLN 55 BLN "H4'C" "CH4'" H 0 0 N N N 42.096 33.870 56.118 -8.006 2.726 -0.198 "H4'C" BLN 56 BLN "H5'C" "CH5'" H 0 0 N N N 44.586 34.017 56.209 -6.120 3.411 1.228 "H5'C" BLN 57 BLN "H6'C" "CH6'" H 0 0 N N N 45.823 32.975 58.107 -4.528 1.725 2.058 "H6'C" BLN 58 BLN "HA'C" "CHA'" H 0 0 N N N 46.373 27.539 61.329 -0.783 -3.081 0.595 "HA'C" BLN 59 # 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 BLN C1 O1 DOUB N N 1 BLN C1 N1 SING N N 2 BLN C1 N SING N N 3 BLN C2 C3 SING N N 4 BLN C2 N1 SING N N 5 BLN C2 HC21 SING N N 6 BLN C2 HC22 SING N N 7 BLN C3 O2 SING N N 8 BLN C3 HC31 SING N N 9 BLN C3 HC32 SING N N 10 BLN C5 C6 SING N N 11 BLN C5 O2 SING N N 12 BLN C5 HC51 SING N N 13 BLN C5 HC52 SING N N 14 BLN C6 N1 SING N N 15 BLN C6 HC61 SING N N 16 BLN C6 HC62 SING N N 17 BLN N CA SING N N 18 BLN N HN SING N N 19 BLN CA CB SING N N 20 BLN CA C SING N N 21 BLN CA HCA SING N N 22 BLN CB CG SING N N 23 BLN CB HCB1 SING N N 24 BLN CB HCB2 SING N N 25 BLN CG CD1 SING N N 26 BLN CG CD2 SING N N 27 BLN CG HCG SING N N 28 BLN CD1 HD11 SING N N 29 BLN CD1 HD12 SING N N 30 BLN CD1 HD13 SING N N 31 BLN CD2 HD21 SING N N 32 BLN CD2 HD22 SING N N 33 BLN CD2 HD23 SING N N 34 BLN C O DOUB N N 35 BLN C "N'" SING N N 36 BLN "CB'" OG SING N N 37 BLN "CB'" "CA'" SING N N 38 BLN "CB'" "HB'1" SING N N 39 BLN "CB'" "HB'2" SING N N 40 BLN "N'" "CA'" SING N N 41 BLN "N'" "HN'" SING N N 42 BLN OG CD SING N N 43 BLN CD "C1'" SING N N 44 BLN CD HCD1 SING N N 45 BLN CD HCD2 SING N N 46 BLN "C1'" "C2'" DOUB Y N 47 BLN "C1'" "C6'" SING Y N 48 BLN "C2'" "C3'" SING Y N 49 BLN "C2'" "H2'C" SING N N 50 BLN "C3'" "C4'" DOUB Y N 51 BLN "C3'" "H3'C" SING N N 52 BLN "C4'" "C5'" SING Y N 53 BLN "C4'" "H4'C" SING N N 54 BLN "C5'" "C6'" DOUB Y N 55 BLN "C5'" "H5'C" SING N N 56 BLN "C6'" "H6'C" SING N N 57 BLN "C'" N40 TRIP N N 58 BLN "C'" "CA'" SING N N 59 BLN "CA'" "HA'C" 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 BLN SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(C#N)COCc1ccccc1)CC(C)C)N2CCOCC2" BLN SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc2ccccc2)C#N" BLN SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](COCc2ccccc2)C#N" BLN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N[C@@H](COCc1ccccc1)C#N)NC(=O)N2CCOCC2" BLN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NC(COCc1ccccc1)C#N)NC(=O)N2CCOCC2" BLN InChI InChI 1.03 "InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1" BLN InChIKey InChI 1.03 LXEDKIMJQBOMSU-MOPGFXCFSA-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 BLN "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide" BLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxy-ethyl]amino]-4-methyl-1-oxo-pentan-2-yl]morpholine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BLN "Create component" 2002-10-04 RCSB BLN "Modify descriptor" 2011-06-04 RCSB #