data_3BP # _chem_comp.id 3BP _chem_comp.name "2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H36 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-29 _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 592.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3BP _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 1WTG _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 3BP C15 C15 C 0 1 N N N 35.799 7.016 10.291 -0.274 -0.087 0.989 C15 3BP 1 3BP O1 O1 O 0 1 N N N 34.894 7.235 11.094 0.086 -0.250 2.136 O1 3BP 2 3BP N17 N17 N 0 1 N N N 35.845 7.486 9.022 0.635 -0.061 -0.005 N17 3BP 3 3BP C18 C18 C 0 1 N N S 34.743 8.267 8.504 2.058 -0.231 0.299 C18 3BP 4 3BP C19 C19 C 0 1 N N N 34.887 8.525 7.017 2.391 -1.723 0.368 C19 3BP 5 3BP C20 C20 C 0 1 N N N 36.180 9.260 6.634 1.647 -2.358 1.544 C20 3BP 6 3BP C28 C28 C 0 1 N N N 33.426 7.502 8.781 2.884 0.419 -0.781 C28 3BP 7 3BP O30 O30 O 0 1 N N N 33.314 6.289 8.601 2.337 0.969 -1.714 O30 3BP 8 3BP N31 N31 N 0 1 N N N 32.451 8.297 9.242 4.229 0.389 -0.711 N31 3BP 9 3BP C32 C32 C 0 1 N N N 31.187 7.660 9.495 5.032 1.020 -1.762 C32 3BP 10 3BP C16 C16 C 0 1 Y N N 31.791 6.507 11.658 7.174 -0.264 -1.919 C16 3BP 11 3BP C17 C17 C 0 1 Y N N 31.536 6.262 13.022 8.514 -0.429 -1.636 C17 3BP 12 3BP C22 C22 C 0 1 Y N N 30.489 6.941 13.695 9.185 0.526 -0.873 C22 3BP 13 3BP C23 C23 C 0 1 Y N N 29.656 7.793 12.962 8.497 1.644 -0.402 C23 3BP 14 3BP C24 C24 C 0 1 Y N N 29.892 8.017 11.605 7.158 1.801 -0.697 C24 3BP 15 3BP C25 C25 C 0 1 Y N N 30.962 7.384 10.948 6.496 0.846 -1.449 C25 3BP 16 3BP C26 C26 C 0 1 N N N 30.271 6.768 15.133 10.624 0.355 -0.565 C26 3BP 17 3BP N1 N1 N 0 1 N N N 30.822 5.758 15.792 11.264 -0.689 -1.006 N1 3BP 18 3BP C2 C2 C 0 1 N N N 36.063 9.559 5.157 1.975 -3.827 1.612 C2 3BP 19 3BP O2 O2 O 0 1 N N N 35.896 8.669 4.329 2.730 -4.318 0.799 O2 3BP 20 3BP N3 N3 N 0 1 N N N 36.058 10.854 4.882 1.430 -4.595 2.575 N3 3BP 21 3BP C1 C1 C 0 1 N N N 38.001 7.094 11.386 -2.312 -1.237 0.169 C1 3BP 22 3BP N4 N4 N 0 1 N N N 36.540 5.099 11.591 -2.451 0.496 1.889 N4 3BP 23 3BP C5 C5 C 0 1 N N R 37.011 6.153 10.709 -1.738 0.087 0.676 C5 3BP 24 3BP S1 S1 S 0 1 N N N 36.372 3.513 10.950 -2.729 2.102 2.184 S1 3BP 25 3BP O4 O4 O 0 1 N N N 35.739 3.716 9.687 -3.402 2.080 3.435 O4 3BP 26 3BP O3 O3 O 0 1 N N N 35.703 2.806 11.987 -1.439 2.678 2.030 O3 3BP 27 3BP C9 C9 C 0 1 N N N 37.981 2.852 10.701 -3.842 2.584 0.835 C9 3BP 28 3BP C8 C8 C 0 1 N N N 38.580 2.560 12.090 -4.196 4.066 0.971 C8 3BP 29 3BP N2 N2 N 0 1 N N N 29.498 7.594 15.822 11.284 1.301 0.188 N2 3BP 30 3BP C11 C11 C 0 1 Y N N 40.255 5.964 11.101 -4.767 -1.210 0.653 C11 3BP 31 3BP C7 C7 C 0 1 Y N N 39.180 6.358 11.930 -3.742 -1.033 -0.260 C7 3BP 32 3BP C3 C3 C 0 1 Y N N 39.276 6.017 13.296 -4.026 -0.676 -1.565 C3 3BP 33 3BP C4 C4 C 0 1 Y N N 40.377 5.282 13.796 -5.334 -0.488 -1.964 C4 3BP 34 3BP C13 C13 C 0 1 Y N N 41.432 4.855 12.965 -6.370 -0.660 -1.047 C13 3BP 35 3BP C6 C6 C 0 1 Y N N 41.350 5.235 11.616 -6.078 -1.020 0.267 C6 3BP 36 3BP C12 C12 C 0 1 Y N N 44.969 3.619 13.764 -9.419 0.766 -2.722 C12 3BP 37 3BP C10 C10 C 0 1 Y N N 43.886 4.296 13.144 -8.109 0.588 -2.328 C10 3BP 38 3BP C21 C21 C 0 1 Y N N 42.551 4.044 13.499 -7.778 -0.459 -1.469 C21 3BP 39 3BP C27 C27 C 0 1 Y N N 42.341 3.025 14.451 -8.776 -1.313 -1.004 C27 3BP 40 3BP C14 C14 C 0 1 Y N N 43.415 2.338 15.070 -10.084 -1.122 -1.400 C14 3BP 41 3BP C29 C29 C 0 1 Y N N 44.753 2.647 14.760 -10.406 -0.085 -2.257 C29 3BP 42 3BP H17 H17 H 0 1 N N N 36.678 7.261 8.477 0.348 0.069 -0.922 H17 3BP 43 3BP H18 H18 H 0 1 N N N 34.736 9.259 9.014 2.283 0.236 1.258 H18 3BP 44 3BP H191 1H19 H 0 0 N N N 33.996 9.070 6.626 2.085 -2.206 -0.560 H191 3BP 45 3BP H192 2H19 H 0 0 N N N 34.793 7.574 6.443 3.465 -1.849 0.506 H192 3BP 46 3BP H201 1H20 H 0 0 N N N 37.107 8.702 6.904 1.954 -1.874 2.472 H201 3BP 47 3BP H202 2H20 H 0 0 N N N 36.381 10.163 7.257 0.574 -2.231 1.406 H202 3BP 48 3BP H31 H31 H 0 1 N N N 32.651 9.287 9.386 4.667 -0.051 0.034 H31 3BP 49 3BP H321 1H32 H 0 0 N N N 31.079 6.730 8.889 4.808 0.554 -2.721 H321 3BP 50 3BP H322 2H32 H 0 0 N N N 30.347 8.253 9.065 4.795 2.083 -1.810 H322 3BP 51 3BP H16 H16 H 0 1 N N N 32.636 6.014 11.148 6.652 -1.004 -2.509 H16 3BP 52 3BP H1 H1 H 0 1 N N N 32.160 5.534 13.567 9.042 -1.297 -2.003 H1 3BP 53 3BP H23 H23 H 0 1 N N N 28.807 8.292 13.458 9.011 2.387 0.189 H23 3BP 54 3BP H24 H24 H 0 1 N N N 29.228 8.699 11.048 6.623 2.666 -0.332 H24 3BP 55 3BP HN1 HN1 H 0 1 N N N 30.361 5.002 15.285 12.206 -0.802 -0.805 HN1 3BP 56 3BP HN31 1HN3 H 0 0 N N N 35.979 11.056 3.885 0.827 -4.203 3.225 HN31 3BP 57 3BP HN32 2HN3 H 0 0 N N N 36.197 11.594 5.570 1.641 -5.541 2.619 HN32 3BP 58 3BP H11A 1H1 H 0 0 N N N 37.505 7.707 12.175 -1.725 -1.586 -0.680 H11A 3BP 59 3BP H12A 2H1 H 0 0 N N N 38.316 7.915 10.700 -2.274 -1.979 0.967 H12A 3BP 60 3BP HN4 HN4 H 0 1 N N N 35.654 5.385 12.007 -2.761 -0.173 2.518 HN4 3BP 61 3BP H5 H5 H 0 1 N N N 37.517 5.657 9.848 -1.857 0.852 -0.091 H5 3BP 62 3BP H91 1H9 H 0 1 N N N 38.630 3.510 10.077 -4.752 1.987 0.884 H91 3BP 63 3BP H92 2H9 H 0 1 N N N 37.987 1.962 10.029 -3.348 2.415 -0.122 H92 3BP 64 3BP H81 1H8 H 0 1 N N N 37.931 1.902 12.714 -4.865 4.356 0.160 H81 3BP 65 3BP H82 2H8 H 0 1 N N N 39.601 2.141 11.932 -4.690 4.235 1.928 H82 3BP 66 3BP H83 3H8 H 0 1 N N N 38.574 3.450 12.762 -3.286 4.663 0.922 H83 3BP 67 3BP HN21 1HN2 H 0 0 N N N 28.585 7.621 15.368 10.807 2.079 0.517 HN21 3BP 68 3BP HN22 2HN2 H 0 0 N N N 29.346 7.474 16.823 12.226 1.189 0.390 HN22 3BP 69 3BP H11 H11 H 0 1 N N N 40.239 6.231 10.031 -4.540 -1.489 1.671 H11 3BP 70 3BP H3 H3 H 0 1 N N N 38.475 6.331 13.986 -3.222 -0.542 -2.275 H3 3BP 71 3BP H4 H4 H 0 1 N N N 40.414 5.034 14.870 -5.555 -0.208 -2.983 H4 3BP 72 3BP H6 H6 H 0 1 N N N 42.173 4.952 10.939 -6.877 -1.154 0.981 H6 3BP 73 3BP H12 H12 H 0 1 N N N 46.004 3.854 13.464 -9.676 1.574 -3.392 H12 3BP 74 3BP H10 H10 H 0 1 N N N 44.089 5.044 12.359 -7.339 1.253 -2.691 H10 3BP 75 3BP H27 H27 H 0 1 N N N 41.305 2.757 14.720 -8.526 -2.124 -0.336 H27 3BP 76 3BP H14 H14 H 0 1 N N N 43.205 1.546 15.809 -10.859 -1.783 -1.040 H14 3BP 77 3BP H29 H29 H 0 1 N N N 45.593 2.151 15.274 -11.431 0.061 -2.565 H29 3BP 78 # 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 3BP C15 O1 DOUB N N 1 3BP C15 N17 SING N N 2 3BP C15 C5 SING N N 3 3BP N17 C18 SING N N 4 3BP N17 H17 SING N N 5 3BP C18 C19 SING N N 6 3BP C18 C28 SING N N 7 3BP C18 H18 SING N N 8 3BP C19 C20 SING N N 9 3BP C19 H191 SING N N 10 3BP C19 H192 SING N N 11 3BP C20 C2 SING N N 12 3BP C20 H201 SING N N 13 3BP C20 H202 SING N N 14 3BP C28 O30 DOUB N N 15 3BP C28 N31 SING N N 16 3BP N31 C32 SING N N 17 3BP N31 H31 SING N N 18 3BP C32 C25 SING N N 19 3BP C32 H321 SING N N 20 3BP C32 H322 SING N N 21 3BP C16 C17 SING Y N 22 3BP C16 C25 DOUB Y N 23 3BP C16 H16 SING N N 24 3BP C17 C22 DOUB Y N 25 3BP C17 H1 SING N N 26 3BP C22 C23 SING Y N 27 3BP C22 C26 SING N N 28 3BP C23 C24 DOUB Y N 29 3BP C23 H23 SING N N 30 3BP C24 C25 SING Y N 31 3BP C24 H24 SING N N 32 3BP C26 N1 DOUB N N 33 3BP C26 N2 SING N N 34 3BP N1 HN1 SING N N 35 3BP C2 O2 DOUB N N 36 3BP C2 N3 SING N N 37 3BP N3 HN31 SING N N 38 3BP N3 HN32 SING N N 39 3BP C1 C5 SING N N 40 3BP C1 C7 SING N N 41 3BP C1 H11A SING N N 42 3BP C1 H12A SING N N 43 3BP N4 C5 SING N N 44 3BP N4 S1 SING N N 45 3BP N4 HN4 SING N N 46 3BP C5 H5 SING N N 47 3BP S1 O4 DOUB N N 48 3BP S1 O3 DOUB N N 49 3BP S1 C9 SING N N 50 3BP C9 C8 SING N N 51 3BP C9 H91 SING N N 52 3BP C9 H92 SING N N 53 3BP C8 H81 SING N N 54 3BP C8 H82 SING N N 55 3BP C8 H83 SING N N 56 3BP N2 HN21 SING N N 57 3BP N2 HN22 SING N N 58 3BP C11 C7 SING Y N 59 3BP C11 C6 DOUB Y N 60 3BP C11 H11 SING N N 61 3BP C7 C3 DOUB Y N 62 3BP C3 C4 SING Y N 63 3BP C3 H3 SING N N 64 3BP C4 C13 DOUB Y N 65 3BP C4 H4 SING N N 66 3BP C13 C6 SING Y N 67 3BP C13 C21 SING Y N 68 3BP C6 H6 SING N N 69 3BP C12 C10 DOUB Y N 70 3BP C12 C29 SING Y N 71 3BP C12 H12 SING N N 72 3BP C10 C21 SING Y N 73 3BP C10 H10 SING N N 74 3BP C21 C27 DOUB Y N 75 3BP C27 C14 SING Y N 76 3BP C27 H27 SING N N 77 3BP C14 C29 DOUB Y N 78 3BP C14 H14 SING N N 79 3BP C29 H29 SING N N 80 # 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 3BP SMILES ACDLabs 10.04 "O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)Cc3ccc(c2ccccc2)cc3)CC" 3BP SMILES_CANONICAL CACTVS 3.341 "CC[S](=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N" 3BP SMILES CACTVS 3.341 "CC[S](=O)(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N" 3BP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCS(=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N" 3BP SMILES "OpenEye OEToolkits" 1.5.0 "CCS(=O)(=O)NC(Cc1ccc(cc1)c2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N" 3BP InChI InChI 1.03 "InChI=1S/C30H36N6O5S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39)/t25-,26+/m0/s1" 3BP InChIKey InChI 1.03 DSXLGZNVVMZNSK-IZZNHLLZSA-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 3BP "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-({(2R)-3-biphenyl-4-yl-2-[(ethylsulfonyl)amino]propanoyl}amino)-N~1~-(4-carbamimidoylbenzyl)pentanediamide (non-preferred name)" 3BP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(4-phenylphenyl)propanoyl]amino]pentanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3BP "Create component" 2004-11-29 RCSB 3BP "Modify aromatic_flag" 2011-06-04 RCSB 3BP "Modify descriptor" 2011-06-04 RCSB #