data_M80 # _chem_comp.id M80 _chem_comp.name "3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-31 _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 446.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M80 _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 2XAS _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 M80 C1B C1B C 0 1 N N N -7.888 57.290 81.276 -9.250 -1.319 0.404 C1B M80 1 M80 O1B O1B O 0 1 N N N -8.465 57.255 80.184 -9.564 -1.797 -0.660 O1B M80 2 M80 C2B C2B C 0 1 N N N -6.923 56.204 81.700 -7.868 -0.750 0.596 C2B M80 3 M80 C3B C3B C 0 1 N N N -6.048 56.643 82.856 -7.070 -0.900 -0.701 C3B M80 4 M80 CB1 CB1 C 0 1 Y N N -6.062 55.531 83.873 -5.688 -0.330 -0.510 CB1 M80 5 M80 CB6 CB6 C 0 1 Y N N -7.266 54.923 84.214 -4.664 -1.141 -0.057 CB6 M80 6 M80 CB5 CB5 C 0 1 Y N N -7.289 53.888 85.145 -3.397 -0.622 0.120 CB5 M80 7 M80 CB2 CB2 C 0 1 Y N N -4.867 55.095 84.456 -5.446 1.002 -0.793 CB2 M80 8 M80 CB3 CB3 C 0 1 Y N N -4.889 54.058 85.385 -4.180 1.527 -0.618 CB3 M80 9 M80 CB4 CB4 C 0 1 Y N N -6.109 53.449 85.753 -3.151 0.716 -0.158 CB4 M80 10 M80 NB4 NB4 N 0 1 N N N -6.173 52.365 86.681 -1.868 1.245 0.020 NB4 M80 11 M80 C4B C4B C 0 1 N N N -5.073 51.864 87.278 -0.785 0.475 -0.201 C4B M80 12 M80 O4B O4B O 0 1 N N N -3.941 52.334 87.087 -0.918 -0.646 -0.646 O4B M80 13 M80 CW CW C 0 1 N N S -5.222 50.676 88.205 0.592 1.006 0.104 CW M80 14 M80 CW1 CW1 C 0 1 N N N -3.802 50.087 88.322 0.853 2.259 -0.733 CW1 M80 15 M80 CW2 CW2 C 0 1 Y N N -3.615 48.662 88.807 2.178 2.860 -0.340 CW2 M80 16 M80 CW3 CW3 C 0 1 Y N N -3.162 47.686 87.913 3.334 2.468 -0.988 CW3 M80 17 M80 CW4 CW4 C 0 1 Y N N -2.964 46.374 88.349 4.550 3.018 -0.627 CW4 M80 18 M80 CW5 CW5 C 0 1 Y N N -3.195 46.052 89.685 4.609 3.962 0.382 CW5 M80 19 M80 CW6 CW6 C 0 1 Y N N -3.627 47.028 90.578 3.452 4.354 1.029 CW6 M80 20 M80 CW7 CW7 C 0 1 Y N N -3.837 48.333 90.144 2.236 3.807 0.665 CW7 M80 21 M80 NW NW N 0 1 N N N -6.090 49.626 87.671 1.592 -0.015 -0.221 NW M80 22 M80 CY CY C 0 1 N N N -5.908 48.931 86.515 2.789 -0.007 0.399 CY M80 23 M80 OY1 OY1 O 0 1 N N N -6.738 48.067 86.213 3.039 0.847 1.227 OY1 M80 24 M80 OY2 OY2 O 0 1 N N N -4.737 49.159 85.610 3.708 -0.945 0.101 OY2 M80 25 M80 CZ CZ C 0 1 N N N -4.688 48.870 84.190 4.975 -0.875 0.807 CZ M80 26 M80 CZ1 CZ1 C 0 1 Y N N -5.323 49.930 83.280 5.869 -1.996 0.346 CZ1 M80 27 M80 CZ2 CZ2 C 0 1 Y N N -6.660 49.794 82.854 6.720 -1.805 -0.727 CZ2 M80 28 M80 CZ3 CZ3 C 0 1 Y N N -7.262 50.745 82.019 7.541 -2.834 -1.150 CZ3 M80 29 M80 CZ4 CZ4 C 0 1 Y N N -6.509 51.848 81.607 7.511 -4.054 -0.500 CZ4 M80 30 M80 CZ5 CZ5 C 0 1 Y N N -5.174 51.994 82.016 6.660 -4.245 0.573 CZ5 M80 31 M80 CZ6 CZ6 C 0 1 Y N N -4.579 51.041 82.848 5.843 -3.215 0.998 CZ6 M80 32 M80 OXT OXT O 0 1 N Y N -8.257 58.396 82.158 -10.133 -1.292 1.415 OXT M80 33 M80 H2B1 H2B1 H 0 0 N N N -7.501 55.322 82.012 -7.943 0.306 0.856 H2B1 M80 34 M80 H2B2 H2B2 H 0 0 N N N -6.270 55.975 80.845 -7.361 -1.286 1.398 H2B2 M80 35 M80 HXT HXT H 0 1 N N N -8.912 58.937 81.732 -11.008 -1.666 1.243 HXT M80 36 M80 H3B1 H3B1 H 0 0 N N N -5.021 56.827 82.507 -6.995 -1.956 -0.961 H3B1 M80 37 M80 H3B2 H3B2 H 0 0 N N N -6.425 57.578 83.296 -7.577 -0.363 -1.503 H3B2 M80 38 M80 HB6 HB6 H 0 1 N N N -8.186 55.255 83.755 -4.856 -2.182 0.159 HB6 M80 39 M80 HB2 HB2 H 0 1 N N N -3.931 55.561 84.186 -6.247 1.632 -1.150 HB2 M80 40 M80 HB5 HB5 H 0 1 N N N -8.228 53.419 85.400 -2.597 -1.256 0.474 HB5 M80 41 M80 HB3 HB3 H 0 1 N N N -3.965 53.716 85.828 -3.992 2.567 -0.840 HB3 M80 42 M80 HB4 HB4 H 0 1 N N N -7.064 51.964 86.895 -1.758 2.167 0.303 HB4 M80 43 M80 HW HW H 0 1 N N N -5.670 51.007 89.153 0.659 1.256 1.163 HW M80 44 M80 HW11 HW11 H 0 0 N N N -3.370 50.126 87.311 0.874 1.992 -1.790 HW11 M80 45 M80 HW12 HW12 H 0 0 N N N -3.330 50.695 89.108 0.059 2.985 -0.558 HW12 M80 46 M80 HA HA H 0 1 N N N -6.900 49.395 88.211 1.393 -0.696 -0.881 HA M80 47 M80 HW3 HW3 H 0 1 N N N -2.965 47.948 86.884 3.288 1.731 -1.776 HW3 M80 48 M80 HW7 HW7 H 0 1 N N N -4.171 49.089 90.840 1.332 4.116 1.169 HW7 M80 49 M80 HW4 HW4 H 0 1 N N N -2.634 45.614 87.656 5.453 2.711 -1.133 HW4 M80 50 M80 HW5 HW5 H 0 1 N N N -3.038 45.040 90.029 5.558 4.391 0.664 HW5 M80 51 M80 HW6 HW6 H 0 1 N N N -3.800 46.771 91.613 3.499 5.091 1.818 HW6 M80 52 M80 HZ1C HZ1C H 0 0 N N N -3.629 48.781 83.906 5.454 0.082 0.599 HZ1C M80 53 M80 HZ2C HZ2C H 0 0 N N N -5.274 47.950 84.044 4.799 -0.968 1.878 HZ2C M80 54 M80 HZ2 HZ2 H 0 1 N N N -7.233 48.938 83.178 6.744 -0.852 -1.234 HZ2 M80 55 M80 HZ6 HZ6 H 0 1 N N N -3.551 51.158 83.158 5.181 -3.363 1.839 HZ6 M80 56 M80 HZ3 HZ3 H 0 1 N N N -8.287 50.628 81.700 8.206 -2.685 -1.988 HZ3 M80 57 M80 HZ4 HZ4 H 0 1 N N N -6.958 52.594 80.969 8.152 -4.858 -0.831 HZ4 M80 58 M80 HZ5 HZ5 H 0 1 N N N -4.602 52.849 81.686 6.637 -5.198 1.080 HZ5 M80 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 M80 C1B O1B DOUB N N 1 M80 C1B C2B SING N N 2 M80 C1B OXT SING N N 3 M80 C2B C3B SING N N 4 M80 C3B CB1 SING N N 5 M80 CB1 CB6 SING Y N 6 M80 CB1 CB2 DOUB Y N 7 M80 CB6 CB5 DOUB Y N 8 M80 CB5 CB4 SING Y N 9 M80 CB2 CB3 SING Y N 10 M80 CB3 CB4 DOUB Y N 11 M80 CB4 NB4 SING N N 12 M80 NB4 C4B SING N N 13 M80 C4B O4B DOUB N N 14 M80 C4B CW SING N N 15 M80 CW CW1 SING N N 16 M80 CW NW SING N N 17 M80 CW1 CW2 SING N N 18 M80 CW2 CW3 SING Y N 19 M80 CW2 CW7 DOUB Y N 20 M80 CW3 CW4 DOUB Y N 21 M80 CW4 CW5 SING Y N 22 M80 CW5 CW6 DOUB Y N 23 M80 CW6 CW7 SING Y N 24 M80 NW CY SING N N 25 M80 CY OY1 DOUB N N 26 M80 CY OY2 SING N N 27 M80 OY2 CZ SING N N 28 M80 CZ CZ1 SING N N 29 M80 CZ1 CZ2 SING Y N 30 M80 CZ1 CZ6 DOUB Y N 31 M80 CZ2 CZ3 DOUB Y N 32 M80 CZ3 CZ4 SING Y N 33 M80 CZ4 CZ5 DOUB Y N 34 M80 CZ5 CZ6 SING Y N 35 M80 C2B H2B1 SING N N 36 M80 C2B H2B2 SING N N 37 M80 OXT HXT SING N N 38 M80 C3B H3B1 SING N N 39 M80 C3B H3B2 SING N N 40 M80 CB6 HB6 SING N N 41 M80 CB2 HB2 SING N N 42 M80 CB5 HB5 SING N N 43 M80 CB3 HB3 SING N N 44 M80 NB4 HB4 SING N N 45 M80 CW HW SING N N 46 M80 CW1 HW11 SING N N 47 M80 CW1 HW12 SING N N 48 M80 NW HA SING N N 49 M80 CW3 HW3 SING N N 50 M80 CW7 HW7 SING N N 51 M80 CW4 HW4 SING N N 52 M80 CW5 HW5 SING N N 53 M80 CW6 HW6 SING N N 54 M80 CZ HZ1C SING N N 55 M80 CZ HZ2C SING N N 56 M80 CZ2 HZ2 SING N N 57 M80 CZ6 HZ6 SING N N 58 M80 CZ3 HZ3 SING N N 59 M80 CZ4 HZ4 SING N N 60 M80 CZ5 HZ5 SING N N 61 # 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 M80 SMILES ACDLabs 10.04 "O=C(O)CCc1ccc(cc1)NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3" M80 SMILES_CANONICAL CACTVS 3.352 "OC(=O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1" M80 SMILES CACTVS 3.352 "OC(=O)CCc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1" M80 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3" M80 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3" M80 InChI InChI 1.03 "InChI=1S/C26H26N2O5/c29-24(30)16-13-19-11-14-22(15-12-19)27-25(31)23(17-20-7-3-1-4-8-20)28-26(32)33-18-21-9-5-2-6-10-21/h1-12,14-15,23H,13,16-18H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1" M80 InChIKey InChI 1.03 UUUSYJRIAPGCQL-QHCPKHFHSA-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 M80 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)phenyl]propanoic acid" M80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[4-[[(2S)-3-phenyl-2-phenylmethoxycarbonylamino-propanoyl]amino]phenyl]propanoic 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 M80 "Create component" 2010-03-31 EBI M80 "Modify aromatic_flag" 2011-06-04 RCSB M80 "Modify descriptor" 2011-06-04 RCSB #