data_3DZ # _chem_comp.id 3DZ _chem_comp.name "(2S)-2-[3-(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 2014-08-01 _chem_comp.pdbx_modified_date 2014-09-05 _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 3DZ _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 4QUO _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 3DZ OAA OAA O 0 1 N N N -38.741 -11.911 -22.066 -2.732 0.999 1.361 OAA 3DZ 1 3DZ CAB CAB C 0 1 N N N -39.224 -13.030 -21.744 -1.729 0.659 0.780 CAB 3DZ 2 3DZ OAC OAC O 0 1 N N N -38.921 -13.541 -20.638 -0.689 1.503 0.685 OAC 3DZ 3 3DZ CAD CAD C 0 1 N N S -40.145 -13.815 -22.679 -1.642 -0.716 0.168 CAD 3DZ 4 3DZ CAE CAE C 0 1 N N N -39.280 -14.350 -23.799 -2.948 -1.471 0.423 CAE 3DZ 5 3DZ CAF CAF C 0 1 Y N N -38.217 -15.317 -23.323 -4.076 -0.782 -0.300 CAF 3DZ 6 3DZ CAK CAK C 0 1 Y N N -38.542 -16.660 -23.182 -4.390 -1.145 -1.596 CAK 3DZ 7 3DZ CAJ CAJ C 0 1 Y N N -37.578 -17.588 -22.784 -5.425 -0.514 -2.260 CAJ 3DZ 8 3DZ CAI CAI C 0 1 Y N N -36.275 -17.166 -22.530 -6.147 0.481 -1.627 CAI 3DZ 9 3DZ CAH CAH C 0 1 Y N N -35.944 -15.822 -22.685 -5.834 0.844 -0.330 CAH 3DZ 10 3DZ CAZ CAZ C 0 1 N N N -34.527 -15.404 -22.408 -6.620 1.928 0.360 CAZ 3DZ 11 3DZ NBA NBA N 0 1 N N N -34.444 -14.711 -21.119 -7.763 1.332 1.064 NBA 3DZ 12 3DZ CAG CAG C 0 1 Y N N -36.913 -14.882 -23.088 -4.802 0.209 0.335 CAG 3DZ 13 3DZ CAL CAL C 0 1 N N N -41.204 -13.007 -23.405 -0.478 -1.482 0.797 CAL 3DZ 14 3DZ PAM PAM P 0 1 N N N -42.899 -13.691 -23.390 1.097 -0.849 0.133 PAM 3DZ 15 3DZ OAN OAN O 0 1 N N N -43.298 -14.581 -24.525 1.074 -0.922 -1.345 OAN 3DZ 16 3DZ OAO OAO O 0 1 N N N -43.084 -14.409 -22.118 1.297 0.681 0.592 OAO 3DZ 17 3DZ CAP CAP C 0 1 N N R -44.085 -12.324 -23.414 2.475 -1.859 0.769 CAP 3DZ 18 3DZ NAQ NAQ N 0 1 N N N -45.466 -12.928 -23.314 2.293 -3.255 0.350 NAQ 3DZ 19 3DZ CAR CAR C 0 1 N N N -43.761 -11.331 -22.321 3.797 -1.328 0.211 CAR 3DZ 20 3DZ CAS CAS C 0 1 N N N -44.735 -10.181 -22.359 3.987 0.126 0.647 CAS 3DZ 21 3DZ CAT CAT C 0 1 Y N N -44.207 -8.772 -22.314 5.289 0.650 0.097 CAT 3DZ 22 3DZ CAU CAU C 0 1 Y N N -43.384 -8.299 -23.328 6.453 0.515 0.831 CAU 3DZ 23 3DZ CAY CAY C 0 1 Y N N -44.624 -7.932 -21.278 5.320 1.260 -1.142 CAY 3DZ 24 3DZ CAX CAX C 0 1 Y N N -44.165 -6.605 -21.283 6.514 1.740 -1.647 CAX 3DZ 25 3DZ CAW CAW C 0 1 Y N N -43.295 -6.138 -22.292 7.677 1.610 -0.911 CAW 3DZ 26 3DZ CAV CAV C 0 1 Y N N -42.898 -6.985 -23.325 7.647 0.995 0.327 CAV 3DZ 27 3DZ H1 H1 H 0 1 N N N -38.327 -12.963 -20.174 -0.790 2.372 1.097 H1 3DZ 28 3DZ H2 H2 H 0 1 N N N -40.613 -14.647 -22.132 -1.479 -0.625 -0.906 H2 3DZ 29 3DZ H3 H3 H 0 1 N N N -38.784 -13.502 -24.293 -2.853 -2.494 0.058 H3 3DZ 30 3DZ H4 H4 H 0 1 N N N -39.926 -14.869 -24.522 -3.156 -1.484 1.493 H4 3DZ 31 3DZ H5 H5 H 0 1 N N N -39.551 -16.990 -23.382 -3.826 -1.922 -2.091 H5 3DZ 32 3DZ H6 H6 H 0 1 N N N -37.842 -18.629 -22.673 -5.670 -0.797 -3.273 H6 3DZ 33 3DZ H7 H7 H 0 1 N N N -35.526 -17.877 -22.215 -6.956 0.975 -2.145 H7 3DZ 34 3DZ H8 H8 H 0 1 N N N -33.884 -16.296 -22.383 -5.980 2.441 1.077 H8 3DZ 35 3DZ H9 H9 H 0 1 N N N -34.185 -14.728 -23.206 -6.982 2.642 -0.380 H9 3DZ 36 3DZ H10 H10 H 0 1 N N N -33.497 -14.439 -20.947 -7.458 0.620 1.711 H10 3DZ 37 3DZ H11 H11 H 0 1 N N N -35.026 -13.898 -21.140 -8.307 2.039 1.535 H11 3DZ 38 3DZ H13 H13 H 0 1 N N N -36.650 -13.842 -23.213 -4.560 0.489 1.349 H13 3DZ 39 3DZ H14 H14 H 0 1 N N N -40.891 -12.911 -24.455 -0.496 -1.347 1.879 H14 3DZ 40 3DZ H15 H15 H 0 1 N N N -41.241 -12.010 -22.941 -0.571 -2.543 0.562 H15 3DZ 41 3DZ H16 H16 H 0 1 N N N -43.417 -15.282 -22.292 1.322 0.804 1.551 H16 3DZ 42 3DZ H17 H17 H 0 1 N N N -43.970 -11.838 -24.394 2.493 -1.806 1.857 H17 3DZ 43 3DZ H18 H18 H 0 1 N N N -46.151 -12.199 -23.324 1.459 -3.650 0.758 H18 3DZ 44 3DZ H19 H19 H 0 1 N N N -45.619 -13.540 -24.090 2.274 -3.331 -0.656 H19 3DZ 45 3DZ H21 H21 H 0 1 N N N -43.827 -11.831 -21.344 4.621 -1.932 0.591 H21 3DZ 46 3DZ H22 H22 H 0 1 N N N -42.740 -10.948 -22.468 3.780 -1.381 -0.878 H22 3DZ 47 3DZ H23 H23 H 0 1 N N N -45.312 -10.279 -23.290 3.163 0.730 0.267 H23 3DZ 48 3DZ H24 H24 H 0 1 N N N -45.407 -10.300 -21.497 4.004 0.180 1.736 H24 3DZ 49 3DZ H25 H25 H 0 1 N N N -43.112 -8.960 -24.138 6.429 0.034 1.798 H25 3DZ 50 3DZ H26 H26 H 0 1 N N N -45.279 -8.292 -20.498 4.411 1.362 -1.717 H26 3DZ 51 3DZ H27 H27 H 0 1 N N N -44.483 -5.930 -20.502 6.539 2.217 -2.615 H27 3DZ 52 3DZ H28 H28 H 0 1 N N N -42.936 -5.120 -22.263 8.611 1.984 -1.305 H28 3DZ 53 3DZ H29 H29 H 0 1 N N N -42.234 -6.638 -24.102 8.556 0.890 0.900 H29 3DZ 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 3DZ OAN PAM DOUB N N 1 3DZ CAE CAF SING N N 2 3DZ CAE CAD SING N N 3 3DZ CAP PAM SING N N 4 3DZ CAP NAQ SING N N 5 3DZ CAP CAR SING N N 6 3DZ CAL PAM SING N N 7 3DZ CAL CAD SING N N 8 3DZ PAM OAO SING N N 9 3DZ CAU CAV DOUB Y N 10 3DZ CAU CAT SING Y N 11 3DZ CAV CAW SING Y N 12 3DZ CAF CAK DOUB Y N 13 3DZ CAF CAG SING Y N 14 3DZ CAK CAJ SING Y N 15 3DZ CAG CAH DOUB Y N 16 3DZ CAJ CAI DOUB Y N 17 3DZ CAH CAI SING Y N 18 3DZ CAH CAZ SING N N 19 3DZ CAD CAB SING N N 20 3DZ CAZ NBA SING N N 21 3DZ CAS CAR SING N N 22 3DZ CAS CAT SING N N 23 3DZ CAT CAY DOUB Y N 24 3DZ CAW CAX DOUB Y N 25 3DZ OAA CAB DOUB N N 26 3DZ CAB OAC SING N N 27 3DZ CAX CAY SING Y N 28 3DZ OAC H1 SING N N 29 3DZ CAD H2 SING N N 30 3DZ CAE H3 SING N N 31 3DZ CAE H4 SING N N 32 3DZ CAK H5 SING N N 33 3DZ CAJ H6 SING N N 34 3DZ CAI H7 SING N N 35 3DZ CAZ H8 SING N N 36 3DZ CAZ H9 SING N N 37 3DZ NBA H10 SING N N 38 3DZ NBA H11 SING N N 39 3DZ CAG H13 SING N N 40 3DZ CAL H14 SING N N 41 3DZ CAL H15 SING N N 42 3DZ OAO H16 SING N N 43 3DZ CAP H17 SING N N 44 3DZ NAQ H18 SING N N 45 3DZ NAQ H19 SING N N 46 3DZ CAR H21 SING N N 47 3DZ CAR H22 SING N N 48 3DZ CAS H23 SING N N 49 3DZ CAS H24 SING N N 50 3DZ CAU H25 SING N N 51 3DZ CAY H26 SING N N 52 3DZ CAX H27 SING N N 53 3DZ CAW H28 SING N N 54 3DZ CAV H29 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 3DZ SMILES ACDLabs 12.01 "O=C(O)C(Cc1cccc(c1)CN)CP(=O)(O)C(N)CCc2ccccc2" 3DZ InChI InChI 1.03 "InChI=1S/C20H27N2O4P/c21-13-17-8-4-7-16(11-17)12-18(20(23)24)14-27(25,26)19(22)10-9-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1" 3DZ InChIKey InChI 1.03 OGZYJUYHRXGJNP-RTBURBONSA-N 3DZ SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)c1" 3DZ SMILES CACTVS 3.385 "NCc1cccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)c1" 3DZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2cccc(c2)CN)C(=O)O)O" 3DZ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC(N)P(=O)(CC(Cc2cccc(c2)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 3DZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid" 3DZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[3-(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 3DZ "Create component" 2014-08-01 RCSB 3DZ "Initial release" 2014-09-10 RCSB #