data_32Q # _chem_comp.id 32Q _chem_comp.name "(2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N2 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-29 _chem_comp.pdbx_modified_date 2014-09-19 _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 390.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32Q _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 4QHP _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 32Q P11 P11 P 0 1 N N N 9.513 44.083 -4.218 -1.178 0.839 -0.103 P11 32Q 1 32Q C1 C1 C 0 1 N N N 12.015 43.711 -3.107 -3.866 1.244 -0.467 C1 32Q 2 32Q C3 C3 C 0 1 N N R 11.255 44.426 -4.215 -2.591 1.989 -0.066 C3 32Q 3 32Q C6 C6 C 0 1 N N N 13.540 43.944 -3.102 -4.116 0.097 0.515 C6 32Q 4 32Q C8 C8 C 0 1 Y N N 14.469 42.769 -3.046 -5.372 -0.637 0.120 C8 32Q 5 32Q N10 N10 N 0 1 N N N 11.410 45.955 -4.139 -2.351 3.090 -1.009 N10 32Q 6 32Q C11 C11 C 0 1 N N N 9.258 42.318 -4.373 0.341 1.727 0.375 C11 32Q 7 32Q O12 O12 O 0 1 N N N 8.903 44.929 -5.316 -1.021 0.293 -1.470 O12 32Q 8 32Q C13 C13 C 0 1 N N S 8.032 41.731 -3.644 1.545 0.795 0.224 C13 32Q 9 32Q O13 O13 O 0 1 N N N 8.963 44.533 -2.918 -1.441 -0.368 0.930 O13 32Q 10 32Q C15 C15 C 0 1 N N N 8.152 40.168 -3.445 1.556 -0.199 1.356 C15 32Q 11 32Q C16 C16 C 0 1 N N N 6.791 41.944 -4.428 2.834 1.619 0.257 C16 32Q 12 32Q C17 C17 C 0 1 Y N N 14.461 41.751 -4.015 -5.301 -1.707 -0.753 C17 32Q 13 32Q C18 C18 C 0 1 Y N N 5.463 41.874 -3.726 4.012 0.719 -0.014 C18 32Q 14 32Q C19 C19 C 0 1 Y N N 15.367 40.645 -3.989 -6.453 -2.380 -1.115 C19 32Q 15 32Q C20 C20 C 0 1 Y N N 16.308 40.558 -2.962 -7.675 -1.984 -0.604 C20 32Q 16 32Q C21 C21 C 0 1 Y N N 16.344 41.569 -1.986 -7.745 -0.915 0.269 C21 32Q 17 32Q C22 C22 C 0 1 Y N N 15.434 42.653 -2.029 -6.593 -0.244 0.635 C22 32Q 18 32Q C23 C23 C 0 1 N N N 1.557 41.757 -1.665 7.352 -1.832 -0.782 C23 32Q 19 32Q O23 O23 O 0 1 N N N 7.179 39.431 -3.755 0.689 -0.166 2.197 O23 32Q 20 32Q O24 O24 O 0 1 N N N 9.256 39.787 -2.999 2.528 -1.122 1.430 O24 32Q 21 32Q N24 N24 N 0 1 N N N 0.378 41.637 -2.497 8.589 -1.042 -0.751 N24 32Q 22 32Q C36 C36 C 0 1 Y N N 5.340 42.004 -2.337 4.446 0.519 -1.311 C36 32Q 23 32Q C37 C37 C 0 1 Y N N 4.088 41.965 -1.708 5.527 -0.306 -1.560 C37 32Q 24 32Q C38 C38 C 0 1 Y N N 2.894 41.792 -2.435 6.174 -0.932 -0.511 C38 32Q 25 32Q C39 C39 C 0 1 Y N N 3.022 41.663 -3.809 5.740 -0.732 0.786 C39 32Q 26 32Q C40 C40 C 0 1 Y N N 4.274 41.704 -4.424 4.663 0.097 1.035 C40 32Q 27 32Q H11 H11 H 0 1 N N N 11.615 44.056 -2.142 -4.711 1.932 -0.445 H11 32Q 28 32Q H12 H12 H 0 1 N N N 11.836 42.631 -3.213 -3.751 0.842 -1.474 H12 32Q 29 32Q H31 H31 H 0 1 N N N 11.636 44.081 -5.188 -2.707 2.391 0.940 H31 32Q 30 32Q H61 H61 H 0 1 N N N 13.781 44.498 -4.021 -3.271 -0.591 0.493 H61 32Q 31 32Q H62 H62 H 0 1 N N N 13.764 44.571 -2.226 -4.232 0.499 1.521 H62 32Q 32 32Q H101 H101 H 0 0 N N N 12.381 46.192 -4.135 -2.241 2.743 -1.950 H101 32Q 33 32Q H102 H102 H 0 0 N N N 10.968 46.375 -4.932 -3.091 3.775 -0.960 H102 32Q 34 32Q H111 H111 H 0 0 N N N 9.151 42.089 -5.444 0.471 2.596 -0.270 H111 32Q 35 32Q H112 H112 H 0 0 N N N 10.153 41.815 -3.978 0.261 2.052 1.412 H112 32Q 36 32Q H131 H131 H 0 0 N N N 7.938 42.206 -2.656 1.477 0.264 -0.725 H131 32Q 37 32Q H132 H132 H 0 0 N N N 8.354 45.248 -3.062 -1.553 -0.083 1.847 H132 32Q 38 32Q H161 H161 H 0 0 N N N 6.864 42.944 -4.881 2.788 2.396 -0.506 H161 32Q 39 32Q H162 H162 H 0 0 N N N 6.776 41.182 -5.221 2.947 2.079 1.238 H162 32Q 40 32Q H171 H171 H 0 0 N N N 13.738 41.807 -4.815 -4.347 -2.016 -1.152 H171 32Q 41 32Q H191 H191 H 0 0 N N N 15.324 39.885 -4.756 -6.398 -3.216 -1.797 H191 32Q 42 32Q H201 H201 H 0 0 N N N 16.997 39.728 -2.918 -8.575 -2.510 -0.887 H201 32Q 43 32Q H211 H211 H 0 0 N N N 17.075 41.518 -1.193 -8.700 -0.606 0.669 H211 32Q 44 32Q H221 H221 H 0 0 N N N 15.482 43.411 -1.261 -6.647 0.589 1.320 H221 32Q 45 32Q H231 H231 H 0 0 N N N 1.472 42.687 -1.084 7.239 -2.293 -1.763 H231 32Q 46 32Q H232 H232 H 0 0 N N N 1.580 40.898 -0.979 7.398 -2.609 -0.019 H232 32Q 47 32Q H3 H3 H 0 1 N N N 9.258 38.840 -2.925 2.493 -1.738 2.174 H3 32Q 48 32Q H241 H241 H 0 0 N N N -0.438 41.622 -1.919 8.685 -0.553 0.126 H241 32Q 49 32Q H242 H242 H 0 0 N N N 0.330 42.417 -3.121 9.394 -1.624 -0.930 H242 32Q 50 32Q H361 H361 H 0 0 N N N 6.229 42.137 -1.738 3.940 1.008 -2.131 H361 32Q 51 32Q H371 H371 H 0 0 N N N 4.037 42.071 -0.634 5.865 -0.463 -2.573 H371 32Q 52 32Q H391 H391 H 0 0 N N N 2.138 41.528 -4.414 6.246 -1.221 1.606 H391 32Q 53 32Q H401 H401 H 0 0 N N N 4.321 41.598 -5.498 4.327 0.257 2.049 H401 32Q 54 # 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 32Q P11 C3 SING N N 1 32Q P11 C11 SING N N 2 32Q P11 O12 DOUB N N 3 32Q P11 O13 SING N N 4 32Q C1 C3 SING N N 5 32Q C1 C6 SING N N 6 32Q C3 N10 SING N N 7 32Q C6 C8 SING N N 8 32Q C8 C17 DOUB Y N 9 32Q C8 C22 SING Y N 10 32Q C11 C13 SING N N 11 32Q C13 C15 SING N N 12 32Q C13 C16 SING N N 13 32Q C15 O23 DOUB N N 14 32Q C15 O24 SING N N 15 32Q C16 C18 SING N N 16 32Q C17 C19 SING Y N 17 32Q C18 C36 DOUB Y N 18 32Q C18 C40 SING Y N 19 32Q C19 C20 DOUB Y N 20 32Q C20 C21 SING Y N 21 32Q C21 C22 DOUB Y N 22 32Q C23 N24 SING N N 23 32Q C23 C38 SING N N 24 32Q C36 C37 SING Y N 25 32Q C37 C38 DOUB Y N 26 32Q C38 C39 SING Y N 27 32Q C39 C40 DOUB Y N 28 32Q C1 H11 SING N N 29 32Q C1 H12 SING N N 30 32Q C3 H31 SING N N 31 32Q C6 H61 SING N N 32 32Q C6 H62 SING N N 33 32Q N10 H101 SING N N 34 32Q N10 H102 SING N N 35 32Q C11 H111 SING N N 36 32Q C11 H112 SING N N 37 32Q C13 H131 SING N N 38 32Q O13 H132 SING N N 39 32Q C16 H161 SING N N 40 32Q C16 H162 SING N N 41 32Q C17 H171 SING N N 42 32Q C19 H191 SING N N 43 32Q C20 H201 SING N N 44 32Q C21 H211 SING N N 45 32Q C22 H221 SING N N 46 32Q C23 H231 SING N N 47 32Q C23 H232 SING N N 48 32Q O24 H3 SING N N 49 32Q N24 H241 SING N N 50 32Q N24 H242 SING N N 51 32Q C36 H361 SING N N 52 32Q C37 H371 SING N N 53 32Q C39 H391 SING N N 54 32Q C40 H401 SING N N 55 # 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 32Q SMILES ACDLabs 12.01 "O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2ccccc2" 32Q InChI InChI 1.03 "InChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1" 32Q InChIKey InChI 1.03 XZFPYKBNMOQQLL-RTBURBONSA-N 32Q SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)cc1" 32Q SMILES CACTVS 3.385 "NCc1ccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)cc1" 32Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccc(cc2)CN)C(=O)O)O" 32Q SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccc(cc2)CN)C(=O)O)O" # 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 32Q "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid" 32Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-azanyl-3-phenyl-propyl]-oxidanyl-phosphoryl]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 32Q "Create component" 2014-05-29 RCSB 32Q "Initial release" 2014-09-24 RCSB #