data_BM2 # _chem_comp.id BM2 _chem_comp.name ;S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H32 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BMS-186282 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 504.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BM2 _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 1BMM _chem_comp.pdbx_subcomponent_list "ALG P2Y SER NAS" _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 BM2 C27 C27 C 0 1 N N N 14.868 43.562 18.206 4.555 0.006 0.289 C ALG 1 BM2 O28 O28 O 0 1 N N N 14.824 42.227 18.434 4.591 -1.034 -0.334 O ALG 2 BM2 C29 C29 C 0 1 N N N 14.620 43.773 16.925 5.789 0.864 0.396 CA ALG 3 BM2 C30 C30 C 0 1 N N N 13.126 43.707 16.862 6.939 0.200 -0.364 CB ALG 4 BM2 C31 C31 C 0 1 N N N 12.703 43.750 15.535 8.192 1.071 -0.255 CD ALG 5 BM2 N32 N32 N 0 1 N N N 11.421 43.739 15.354 9.293 0.435 -0.983 NE ALG 6 BM2 C33 C33 C 0 1 N N N 10.898 44.043 14.169 10.528 1.038 -1.026 CZ ALG 7 BM2 N35 N35 N 0 1 N N N 9.695 43.982 14.128 10.719 2.175 -0.419 NH1 ALG 8 BM2 N34 N34 N 0 1 N N N 11.721 44.291 13.218 11.561 0.441 -1.709 NH2 ALG 9 BM2 N26 N26 N 0 1 N N N 15.180 44.703 19.028 3.410 0.394 0.885 NA P2Y 10 BM2 C25 C25 C 0 1 N N N 15.412 44.907 20.535 2.210 -0.439 0.781 C P2Y 11 BM2 C24 C24 C 0 1 N N S 14.956 45.915 21.408 1.098 0.158 1.645 CA P2Y 12 BM2 N20 N20 N 0 1 N N N 13.735 45.621 21.818 -0.144 -0.608 1.461 N P2Y 13 BM2 C21 C21 C 0 1 N N N 13.742 45.074 23.263 -0.530 -1.200 2.755 CD P2Y 14 BM2 C22 C22 C 0 1 N N N 15.059 44.590 23.391 0.131 -0.291 3.820 CG P2Y 15 BM2 C23 C23 C 0 1 N N N 15.600 45.625 22.647 1.479 0.061 3.138 CB P2Y 16 BM2 N14 N14 N 0 1 N N N 10.635 45.575 20.918 -2.558 -1.646 -1.130 N SER 17 BM2 C15 C15 C 0 1 N N S 11.547 44.897 21.359 -2.009 -1.666 0.228 CA SER 18 BM2 C18 C18 C 0 1 N N N 12.648 45.705 20.968 -0.815 -0.749 0.301 C SER 19 BM2 O19 O19 O 0 1 N N N 12.510 46.194 19.773 -0.458 -0.139 -0.684 O SER 20 BM2 C16 C16 C 0 1 N N N 11.898 43.690 20.561 -1.580 -3.091 0.584 CB SER 21 BM2 O17 O17 O 0 1 N N N 10.685 43.068 20.435 -0.502 -3.490 -0.266 OG SER 22 BM2 S11 S11 S 0 1 N N N 9.981 46.514 21.715 -4.192 -1.773 -1.364 S NAS 23 BM2 O13 O13 O 0 1 N N N 9.574 45.963 22.953 -4.404 -1.687 -2.767 O1S NAS 24 BM2 O12 O12 O 0 1 N N N 8.680 46.886 21.135 -4.626 -2.875 -0.579 O2S NAS 25 BM2 C2 C2 C 0 1 Y N N 11.346 48.820 21.146 -5.111 0.771 -1.429 C1 NAS 26 BM2 C1 C1 C 0 1 Y N N 10.913 47.923 22.017 -4.933 -0.338 -0.660 C2 NAS 27 BM2 C8 C8 C 0 1 Y N N 11.306 47.915 23.199 -5.335 -0.358 0.675 C3 NAS 28 BM2 C7 C7 C 0 1 Y N N 12.109 48.697 23.653 -5.915 0.732 1.248 C4 NAS 29 BM2 C6 C6 C 0 1 Y N N 13.651 50.315 23.607 -6.712 3.039 1.042 C5 NAS 30 BM2 C5 C5 C 0 1 Y N N 14.309 51.121 22.805 -6.889 4.148 0.273 C6 NAS 31 BM2 C4 C4 C 0 1 Y N N 13.914 51.174 21.453 -6.488 4.168 -1.061 C7 NAS 32 BM2 C3 C3 C 0 1 Y N N 12.890 50.472 20.823 -5.907 3.079 -1.635 C8 NAS 33 BM2 C9 C9 C 0 1 Y N N 12.251 49.682 21.608 -5.707 1.915 -0.872 C9 NAS 34 BM2 C10 C10 C 0 1 Y N N 12.636 49.614 22.954 -6.115 1.895 0.485 C10 NAS 35 BM2 H291 H291 H 0 0 N N N 15.000 44.750 16.592 5.588 1.845 -0.034 HA1 ALG 36 BM2 H292 H292 H 0 0 N N N 15.089 43.009 16.287 6.064 0.976 1.445 HA2 ALG 37 BM2 H301 H301 H 0 0 N N N 12.784 42.768 17.322 7.140 -0.782 0.066 HB1 ALG 38 BM2 H302 H302 H 0 0 N N N 12.701 44.563 17.407 6.664 0.088 -1.413 HB2 ALG 39 BM2 H311 H311 H 0 0 N N N 13.090 44.681 15.095 7.991 2.052 -0.685 HD1 ALG 40 BM2 H312 H312 H 0 0 N N N 13.115 42.865 15.029 8.467 1.183 0.794 HD2 ALG 41 BM2 HN2 HN2 H 0 1 N N N 10.817 43.499 16.114 9.151 -0.412 -1.435 HNE ALG 42 BM2 HN5 HN5 H 0 1 N N N 9.342 44.155 13.208 11.590 2.601 -0.449 HH1 ALG 43 BM2 HN41 HN41 H 0 0 N N N 11.380 44.466 12.294 11.419 -0.405 -2.161 HH21 ALG 44 BM2 HN42 HN42 H 0 0 N N N 12.704 44.310 13.400 12.432 0.867 -1.739 HH22 ALG 45 BM2 HN6 HN6 H 0 1 N N N 15.264 45.550 18.503 3.381 1.226 1.384 HNA1 P2Y 46 BM2 H251 H251 H 0 0 N N N 16.506 44.998 20.605 2.437 -1.448 1.127 H1 P2Y 47 BM2 H252 H252 H 0 0 N N N 14.989 43.992 20.975 1.883 -0.477 -0.258 H2 P2Y 48 BM2 H24 H24 H 0 1 N N N 15.084 46.896 20.927 0.934 1.201 1.373 HA P2Y 49 BM2 H211 H211 H 0 0 N N N 13.518 45.858 24.001 -1.614 -1.191 2.868 HD3 P2Y 50 BM2 H212 H212 H 0 0 N N N 12.995 44.279 23.406 -0.148 -2.218 2.835 HD2 P2Y 51 BM2 H221 H221 H 0 0 N N N 15.431 44.510 24.423 -0.465 0.605 3.993 HG3 P2Y 52 BM2 H222 H222 H 0 0 N N N 15.229 43.582 22.985 0.294 -0.834 4.751 HG2 P2Y 53 BM2 H231 H231 H 0 0 N N N 15.545 46.534 23.264 1.859 1.015 3.503 HB2 P2Y 54 BM2 H232 H232 H 0 0 N N N 16.641 45.353 22.418 2.209 -0.733 3.294 HB3 P2Y 55 BM2 HN4 HN4 H 0 1 N N N 9.930 44.927 20.629 -1.964 -1.558 -1.892 H SER 56 BM2 H15 H15 H 0 1 N N N 11.314 44.619 22.397 -2.769 -1.329 0.932 HA SER 57 BM2 H161 H161 H 0 0 N N N 12.330 43.953 19.584 -1.254 -3.124 1.623 HB2 SER 58 BM2 H162 H162 H 0 0 N N N 12.635 43.056 21.075 -2.422 -3.769 0.445 HB3 SER 59 BM2 HO7 HO7 H 0 1 N N N 10.789 42.268 19.933 -0.179 -4.386 -0.096 HG SER 60 BM2 H2 H2 H 0 1 N N N 10.989 48.851 20.127 -4.794 0.771 -2.462 H1 NAS 61 BM2 H8 H8 H 0 1 N N N 10.904 47.162 23.860 -5.183 -1.251 1.263 H3 NAS 62 BM2 H7 H7 H 0 1 N N N 12.388 48.611 24.693 -6.222 0.702 2.283 H4 NAS 63 BM2 H6 H6 H 0 1 N N N 13.872 50.206 24.659 -7.027 3.039 2.075 H5 NAS 64 BM2 H5 H5 H 0 1 N N N 15.127 51.724 23.170 -7.347 5.026 0.704 H6 NAS 65 BM2 H4 H4 H 0 1 N N N 14.479 51.846 20.824 -6.641 5.060 -1.650 H7 NAS 66 BM2 H3 H3 H 0 1 N N N 12.656 50.581 19.774 -5.601 3.108 -2.670 H8 NAS 67 # # 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 BM2 C1 C2 DOUB Y N 1 BM2 C1 C8 SING Y N 2 BM2 C1 S11 SING N N 3 BM2 C2 C9 SING Y N 4 BM2 C2 H2 SING N N 5 BM2 C3 C4 DOUB Y N 6 BM2 C3 C9 SING Y N 7 BM2 C3 H3 SING N N 8 BM2 C4 C5 SING Y N 9 BM2 C4 H4 SING N N 10 BM2 C5 C6 DOUB Y N 11 BM2 C5 H5 SING N N 12 BM2 C6 C10 SING Y N 13 BM2 C6 H6 SING N N 14 BM2 C7 C8 DOUB Y N 15 BM2 C7 C10 SING Y N 16 BM2 C7 H7 SING N N 17 BM2 C8 H8 SING N N 18 BM2 C9 C10 DOUB Y N 19 BM2 S11 O12 DOUB N N 20 BM2 S11 O13 DOUB N N 21 BM2 S11 N14 SING N N 22 BM2 N14 C15 SING N N 23 BM2 N14 HN4 SING N N 24 BM2 C15 C16 SING N N 25 BM2 C15 C18 SING N N 26 BM2 C15 H15 SING N N 27 BM2 C16 O17 SING N N 28 BM2 C16 H161 SING N N 29 BM2 C16 H162 SING N N 30 BM2 O17 HO7 SING N N 31 BM2 C18 O19 DOUB N N 32 BM2 C18 N20 SING N N 33 BM2 N20 C21 SING N N 34 BM2 N20 C24 SING N N 35 BM2 C21 C22 SING N N 36 BM2 C21 H211 SING N N 37 BM2 C21 H212 SING N N 38 BM2 C22 C23 SING N N 39 BM2 C22 H221 SING N N 40 BM2 C22 H222 SING N N 41 BM2 C23 C24 SING N N 42 BM2 C23 H231 SING N N 43 BM2 C23 H232 SING N N 44 BM2 C24 C25 SING N N 45 BM2 C24 H24 SING N N 46 BM2 C25 N26 SING N N 47 BM2 C25 H251 SING N N 48 BM2 C25 H252 SING N N 49 BM2 N26 C27 SING N N 50 BM2 N26 HN6 SING N N 51 BM2 C27 O28 DOUB N N 52 BM2 C27 C29 SING N N 53 BM2 C29 C30 SING N N 54 BM2 C29 H291 SING N N 55 BM2 C29 H292 SING N N 56 BM2 C30 C31 SING N N 57 BM2 C30 H301 SING N N 58 BM2 C30 H302 SING N N 59 BM2 C31 N32 SING N N 60 BM2 C31 H311 SING N N 61 BM2 C31 H312 SING N N 62 BM2 N32 C33 SING N N 63 BM2 N32 HN2 SING N N 64 BM2 C33 N34 SING N N 65 BM2 C33 N35 DOUB N N 66 BM2 N34 HN41 SING N N 67 BM2 N34 HN42 SING N N 68 BM2 N35 HN5 SING N N 69 # # 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 BM2 SMILES ACDLabs 12.01 "O=C(N1C(CNC(=O)CCCNC(=[N@H])N)CCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)CO" BM2 SMILES_CANONICAL CACTVS 3.370 "NC(=N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)N[S](=O)(=O)c2ccc3ccccc3c2" BM2 SMILES CACTVS 3.370 "NC(=N)NCCCC(=O)NC[CH]1CCCN1C(=O)[CH](CO)N[S](=O)(=O)c2ccc3ccccc3c2" BM2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3CNC(=O)CCCNC(=N)N" BM2 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2cc(ccc2c1)S(=O)(=O)NC(CO)C(=O)N3CCCC3CNC(=O)CCCNC(=N)N" BM2 InChI InChI 1.03 "InChI=1S/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/t18-,20-/m0/s1" BM2 InChIKey InChI 1.03 NTVCMEJZWNSEFW-ICSRJNTNSA-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 BM2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-carbamimidamido-N-({(2S)-1-[N-(naphthalen-2-ylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)butanamide" BM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-carbamimidamido-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BM2 "Create component" 1999-07-08 RCSB BM2 "Modify subcomponent list" 2011-02-22 RCSB BM2 "Modify descriptor" 2011-06-04 RCSB BM2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BM2 _pdbx_chem_comp_synonyms.name BMS-186282 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##