data_3AI # _chem_comp.id 3AI _chem_comp.name "N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H38 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-17 _chem_comp.pdbx_modified_date 2011-07-13 _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 466.637 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3AI _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 1E5O _chem_comp.pdbx_subcomponent_list "5DM ALA ILE" _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 3AI O O O 0 1 N N N 37.708 -12.110 4.498 -0.357 0.399 1.301 O 5DM 1 3AI C1 C1 C 0 1 N N N 37.064 -11.553 5.390 -0.139 -0.040 0.192 C1 5DM 2 3AI N1 N1 N 0 1 N N N 35.470 -9.701 5.674 -2.557 -0.097 -0.042 N1 5DM 3 3AI SD SD S 0 1 N N N 34.537 -14.553 4.571 -1.178 -4.467 -0.229 SD 5DM 4 3AI CE CE C 0 1 N N N 35.102 -14.887 6.218 -1.142 -5.280 1.393 CE 5DM 5 3AI CA1 CA1 C 0 1 N N R 35.653 -11.041 5.122 -1.286 -0.383 -0.722 CA1 5DM 6 3AI CB1 CB1 C 0 1 N N N 34.632 -12.010 5.722 -1.225 -1.869 -1.083 CB1 5DM 7 3AI CG1 CG1 C 0 1 N N N 33.910 -12.870 4.704 -1.194 -2.704 0.199 CG1 5DM 8 3AI C C C 0 1 N N N 34.928 -8.800 4.676 -3.622 0.185 -1.013 C 5DM 9 3AI N N N 0 1 N N N 35.585 -8.558 2.305 -4.590 1.739 0.614 N 5DM 10 3AI CA CA C 0 1 N N S 36.013 -8.393 3.683 -4.892 0.605 -0.270 CA 5DM 11 3AI CB CB C 0 1 N N N 37.084 -7.334 3.833 -5.962 1.018 -1.282 CB 5DM 12 3AI CG CG C 0 1 Y N N 37.454 -6.614 2.570 -7.250 1.314 -0.558 CG 5DM 13 3AI CZ CZ C 0 1 Y N N 38.171 -5.250 0.250 -9.614 1.856 0.770 CZ 5DM 14 3AI CD1 CD1 C 0 1 Y N N 37.019 -5.318 2.347 -7.512 2.594 -0.107 CD1 5DM 15 3AI CD2 CD2 C 0 1 Y N N 38.260 -7.212 1.617 -8.173 0.306 -0.350 CD2 5DM 16 3AI CE1 CE1 C 0 1 Y N N 37.367 -4.639 1.196 -8.693 2.865 0.557 CE1 5DM 17 3AI CE2 CE2 C 0 1 Y N N 38.615 -6.543 0.461 -9.355 0.577 0.314 CE2 5DM 18 3AI N2 N2 N 0 1 N N N 37.540 -11.372 6.617 1.131 -0.228 -0.220 N ALA 19 3AI CA2 CA2 C 0 1 N N S 38.898 -11.860 6.957 2.247 0.100 0.670 CA ALA 20 3AI C2 C2 C 0 1 N N N 38.943 -13.371 6.729 3.474 0.398 -0.151 C ALA 21 3AI O1 O1 O 0 1 N N N 37.987 -14.077 7.054 3.422 0.343 -1.361 O ALA 22 3AI CB2 CB2 C 0 1 N N N 39.173 -11.550 8.426 2.527 -1.087 1.594 CB ALA 23 3AI N3 N3 N 0 1 N N N 40.042 -13.863 6.164 4.630 0.727 0.460 N ILE 24 3AI CA3 CA3 C 0 1 N N S 40.166 -15.294 5.899 5.824 1.017 -0.339 CA ILE 25 3AI C3 C3 C 0 1 N N N 41.309 -15.913 6.719 6.532 -0.271 -0.669 C ILE 26 3AI O2 O2 O 0 1 N N N 41.564 -17.115 6.564 6.086 -1.324 -0.278 O ILE 27 3AI CB3 CB3 C 0 1 N N S 40.375 -15.599 4.417 6.762 1.926 0.458 CB ILE 28 3AI CG2 CG2 C 0 1 N N N 39.375 -16.655 3.935 7.948 2.330 -0.420 CG1 ILE 29 3AI CG3 CG3 C 0 1 N N N 41.801 -16.040 4.130 7.272 1.176 1.691 CG2 ILE 30 3AI CD3 CD3 C 0 1 N N N 38.143 -16.073 3.278 8.821 3.336 0.333 CD1 ILE 31 3AI OXT OXT O 0 1 N N N 41.951 -15.192 7.522 7.659 -0.249 -1.398 OXT ILE 32 3AI HN1 HN1 H 0 1 N N N 34.836 -9.751 6.446 -2.818 -0.855 0.571 HN1 5DM 33 3AI HE HE H 0 1 N N N 35.515 -15.905 6.265 -2.027 -4.995 1.961 HE 5DM 34 3AI HEA HEA H 0 1 N N N 35.883 -14.162 6.492 -1.130 -6.361 1.257 HEA 5DM 35 3AI HEB HEB H 0 1 N N N 34.259 -14.801 6.919 -0.247 -4.971 1.934 HEB 5DM 36 3AI HA1 HA1 H 0 1 N N N 35.500 -10.982 4.034 -1.218 0.215 -1.631 HA1 5DM 37 3AI HB1 HB1 H 0 1 N N N 35.168 -12.680 6.410 -2.103 -2.137 -1.670 HB1 5DM 38 3AI HB1A HB1A H 0 0 N N N 33.877 -11.415 6.257 -0.325 -2.064 -1.666 HB1A 5DM 39 3AI HG1 HG1 H 0 1 N N N 34.019 -12.391 3.720 -2.078 -2.484 0.797 HG1 5DM 40 3AI HG1A HG1A H 0 0 N N N 32.852 -12.927 5.000 -0.298 -2.460 0.770 HG1A 5DM 41 3AI H H H 0 1 N N N 34.115 -9.307 4.135 -3.306 0.991 -1.675 H 5DM 42 3AI HA HA H 0 1 N N N 34.539 -7.900 5.175 -3.824 -0.710 -1.601 HA 5DM 43 3AI HN HN H 0 1 N N N 36.324 -8.281 1.691 -3.933 1.472 1.332 HN 5DM 44 3AI HNA HNA H 0 1 N N N 35.357 -9.517 2.140 -4.248 2.528 0.086 HNA 5DM 45 3AI HAA HAA H 0 1 N N N 36.696 -9.125 4.139 -5.258 -0.232 0.325 HAA 5DM 46 3AI HB HB H 0 1 N N N 36.712 -6.584 4.546 -5.633 1.910 -1.815 HB 5DM 47 3AI HBA HBA H 0 1 N N N 37.991 -7.829 4.211 -6.122 0.208 -1.993 HBA 5DM 48 3AI HZ HZ H 0 1 N N N 38.450 -4.720 -0.649 -10.537 2.068 1.289 HZ 5DM 49 3AI HD1 HD1 H 0 1 N N N 36.398 -4.831 3.085 -6.793 3.382 -0.273 HD1 5DM 50 3AI HD2 HD2 H 0 1 N N N 38.617 -8.218 1.779 -7.971 -0.693 -0.707 HD2 5DM 51 3AI HE1 HE1 H 0 1 N N N 37.012 -3.632 1.034 -8.896 3.864 0.914 HE1 5DM 52 3AI HE2 HE2 H 0 1 N N N 39.238 -7.029 -0.276 -10.074 -0.212 0.480 HE2 5DM 53 3AI HN2 HN2 H 0 1 N N N 36.985 -10.909 7.308 1.306 -0.579 -1.107 H ALA 54 3AI HA2 HA2 H 0 1 N N N 39.657 -11.370 6.330 1.989 0.974 1.269 HA ALA 55 3AI HB2 HB2 H 0 1 N N N 39.139 -10.462 8.584 2.785 -1.960 0.995 HB1 ALA 56 3AI HB2A HB2A H 0 0 N N N 38.410 -12.035 9.052 3.357 -0.843 2.257 HB2 ALA 57 3AI HB2B HB2B H 0 0 N N N 40.168 -11.930 8.701 1.639 -1.303 2.188 HB3 ALA 58 3AI HN3 HN3 H 0 1 N N N 40.791 -13.247 5.918 4.672 0.771 1.428 H ILE 59 3AI HA3 HA3 H 0 1 N N N 39.211 -15.747 6.205 5.530 1.518 -1.262 HA ILE 60 3AI HB3 HB3 H 0 1 N N N 40.197 -14.668 3.859 6.222 2.819 0.774 HB ILE 61 3AI HG2 HG2 H 0 1 N N N 39.883 -17.296 3.199 8.539 1.446 -0.662 HG12 ILE 62 3AI HG2A HG2A H 0 0 N N N 39.051 -17.242 4.807 7.581 2.784 -1.340 HG13 ILE 63 3AI HG3 HG3 H 0 1 N N N 41.911 -16.250 3.056 7.940 1.823 2.259 HG21 ILE 64 3AI HG3A HG3A H 0 0 N N N 42.498 -15.240 4.421 6.427 0.888 2.316 HG22 ILE 65 3AI HG3B HG3B H 0 0 N N N 42.026 -16.950 4.706 7.812 0.283 1.376 HG23 ILE 66 3AI HD3 HD3 H 0 1 N N N 37.476 -16.888 2.960 8.230 4.220 0.575 HD11 ILE 67 3AI HD3A HD3A H 0 0 N N N 37.616 -15.427 3.995 9.188 2.881 1.253 HD12 ILE 68 3AI HD3B HD3B H 0 0 N N N 38.441 -15.480 2.401 9.665 3.624 -0.292 HD13 ILE 69 3AI H38 H38 H 0 1 N N N 42.619 -15.713 7.952 8.078 -1.101 -1.584 HXT ILE 70 # 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 3AI O C1 DOUB N N 1 3AI C1 N2 SING N N 2 3AI C1 CA1 SING N N 3 3AI N1 CA1 SING N N 4 3AI N1 C SING N N 5 3AI N1 HN1 SING N N 6 3AI O1 C2 DOUB N N 7 3AI C2 N3 SING N N 8 3AI C2 CA2 SING N N 9 3AI N2 CA2 SING N N 10 3AI N2 HN2 SING N N 11 3AI O2 C3 DOUB N N 12 3AI C3 CA3 SING N N 13 3AI C3 OXT SING N N 14 3AI N3 CA3 SING N N 15 3AI N3 HN3 SING N N 16 3AI SD CE SING N N 17 3AI SD CG1 SING N N 18 3AI CE HE SING N N 19 3AI CE HEA SING N N 20 3AI CE HEB SING N N 21 3AI CA1 CB1 SING N N 22 3AI CA1 HA1 SING N N 23 3AI CA2 CB2 SING N N 24 3AI CA2 HA2 SING N N 25 3AI CA3 CB3 SING N N 26 3AI CA3 HA3 SING N N 27 3AI CB1 CG1 SING N N 28 3AI CB1 HB1 SING N N 29 3AI CB1 HB1A SING N N 30 3AI CB2 HB2 SING N N 31 3AI CB2 HB2A SING N N 32 3AI CB2 HB2B SING N N 33 3AI CB3 CG2 SING N N 34 3AI CB3 CG3 SING N N 35 3AI CB3 HB3 SING N N 36 3AI CD3 CG2 SING N N 37 3AI CD3 HD3 SING N N 38 3AI CD3 HD3A SING N N 39 3AI CD3 HD3B SING N N 40 3AI CG1 HG1 SING N N 41 3AI CG1 HG1A SING N N 42 3AI CG2 HG2 SING N N 43 3AI CG2 HG2A SING N N 44 3AI CG3 HG3 SING N N 45 3AI CG3 HG3A SING N N 46 3AI CG3 HG3B SING N N 47 3AI C CA SING N N 48 3AI C H SING N N 49 3AI C HA SING N N 50 3AI N CA SING N N 51 3AI N HN SING N N 52 3AI N HNA SING N N 53 3AI CA CB SING N N 54 3AI CA HAA SING N N 55 3AI CB CG SING N N 56 3AI CB HB SING N N 57 3AI CB HBA SING N N 58 3AI CG CD1 DOUB Y N 59 3AI CG CD2 SING Y N 60 3AI CZ CE1 DOUB Y N 61 3AI CZ CE2 SING Y N 62 3AI CZ HZ SING N N 63 3AI CD1 CE1 SING Y N 64 3AI CD1 HD1 SING N N 65 3AI CD2 CE2 DOUB Y N 66 3AI CD2 HD2 SING N N 67 3AI CE1 HE1 SING N N 68 3AI CE2 HE2 SING N N 69 3AI OXT H38 SING N N 70 # 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 3AI SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)C(NC(=O)C(NCC(N)Cc1ccccc1)CCSC)C)C(C)CC" 3AI SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@@H](N)Cc1ccccc1)C(O)=O" 3AI SMILES CACTVS 3.370 "CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)[CH](CCSC)NC[CH](N)Cc1ccccc1)C(O)=O" 3AI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@H](Cc1ccccc1)N" 3AI SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NCC(Cc1ccccc1)N" 3AI InChI InChI 1.03 "InChI=1S/C23H38N4O4S/c1-5-15(2)20(23(30)31)27-21(28)16(3)26-22(29)19(11-12-32-4)25-14-18(24)13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,5,11-14,24H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t15-,16-,18-,19+,20-/m0/s1" 3AI InChIKey InChI 1.03 WTDYTUSSFIIXMV-HNULKUCHSA-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 3AI "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine" 3AI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-phenyl-propyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoic 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 3AI "Create component" 2011-02-17 RCSB 3AI "Modify aromatic_flag" 2011-06-04 RCSB 3AI "Modify descriptor" 2011-06-04 RCSB #