data_2BV # _chem_comp.id 2BV _chem_comp.name "(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H28 Cl2 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CGP 54626" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 408.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BV _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 4MR7 _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 2BV O1 O1 O 0 1 N N N -45.425 22.319 -27.323 -3.766 0.755 -1.026 O1 2BV 1 2BV P P P 0 1 N N N -46.056 21.355 -26.407 -3.647 0.031 0.259 P 2BV 2 2BV O2 O2 O 0 1 N N N -44.976 20.227 -26.126 -3.467 1.090 1.458 O2 2BV 3 2BV C12 C12 C 0 1 N N N -46.600 22.154 -24.867 -5.153 -0.957 0.542 C12 2BV 4 2BV C13 C13 C 0 1 N N N -47.458 21.234 -23.972 -6.381 -0.048 0.466 C13 2BV 5 2BV C18 C18 C 0 1 N N N -46.652 20.585 -22.838 -6.666 0.304 -0.996 C18 2BV 6 2BV C17 C17 C 0 1 N N N -47.174 20.774 -21.397 -7.894 1.213 -1.071 C17 2BV 7 2BV C16 C16 C 0 1 N N N -48.699 20.709 -21.232 -9.102 0.488 -0.476 C16 2BV 8 2BV C15 C15 C 0 1 N N N -49.512 21.266 -22.411 -8.818 0.137 0.985 C15 2BV 9 2BV C14 C14 C 0 1 N N N -48.692 21.997 -23.477 -7.590 -0.773 1.061 C14 2BV 10 2BV C11 C11 C 0 1 N N N -47.472 20.578 -27.247 -2.197 -1.074 0.202 C11 2BV 11 2BV C10 C10 C 0 1 N N S -48.444 21.611 -27.817 -0.952 -0.262 -0.159 C10 2BV 12 2BV O3 O3 O 0 1 N N N -47.827 22.459 -28.815 -0.673 0.673 0.885 O3 2BV 13 2BV C9 C9 C 0 1 N N N -49.608 20.877 -28.490 0.240 -1.206 -0.330 C9 2BV 14 2BV N N N 0 1 N N N -50.566 21.813 -29.085 1.436 -0.427 -0.676 N 2BV 15 2BV C2 C2 C 0 1 N N S -51.086 22.995 -28.386 2.603 -1.302 -0.848 C2 2BV 16 2BV C1 C1 C 0 1 N N N -52.039 23.845 -29.228 2.625 -1.848 -2.277 C1 2BV 17 2BV C3 C3 C 0 1 Y N N -51.653 22.722 -27.042 3.863 -0.516 -0.591 C3 2BV 18 2BV C8 C8 C 0 1 Y N N -51.321 23.612 -26.010 3.970 0.786 -1.044 C8 2BV 19 2BV C7 C7 C 0 1 Y N N -51.788 23.431 -24.712 5.124 1.508 -0.809 C7 2BV 20 2BV C6 C6 C 0 1 Y N N -52.648 22.370 -24.440 6.174 0.928 -0.120 C6 2BV 21 2BV CL1 CL1 CL 0 0 N N N -53.345 22.054 -22.813 7.625 1.835 0.176 CL1 2BV 22 2BV C5 C5 C 0 1 Y N N -52.997 21.435 -25.541 6.068 -0.375 0.334 C5 2BV 23 2BV CL2 CL2 CL 0 0 N N N -54.051 20.060 -25.141 7.384 -1.104 1.200 CL2 2BV 24 2BV C4 C4 C 0 1 Y N N -52.497 21.625 -26.818 4.909 -1.095 0.102 C4 2BV 25 2BV H1 H1 H 0 1 N N N -44.179 20.425 -26.604 -3.382 0.685 2.332 H1 2BV 26 2BV H2 H2 H 0 1 N N N -45.709 22.461 -24.299 -5.227 -1.733 -0.220 H2 2BV 27 2BV H3 H3 H 0 1 N N N -47.194 23.043 -25.126 -5.104 -1.420 1.528 H3 2BV 28 2BV H4 H4 H 0 1 N N N -47.822 20.418 -24.613 -6.192 0.866 1.029 H4 2BV 29 2BV H5 H5 H 0 1 N N N -46.615 19.504 -23.036 -5.804 0.820 -1.419 H5 2BV 30 2BV H6 H6 H 0 1 N N N -45.634 21.000 -22.877 -6.855 -0.610 -1.559 H6 2BV 31 2BV H7 H7 H 0 1 N N N -46.732 19.986 -20.770 -7.705 2.127 -0.508 H7 2BV 32 2BV H8 H8 H 0 1 N N N -46.836 21.758 -21.041 -8.097 1.463 -2.113 H8 2BV 33 2BV H9 H9 H 0 1 N N N -48.968 21.282 -20.333 -9.977 1.136 -0.530 H9 2BV 34 2BV H10 H10 H 0 1 N N N -50.255 21.971 -22.010 -8.628 1.051 1.549 H10 2BV 35 2BV H11 H11 H 0 1 N N N -48.355 22.955 -23.053 -7.779 -1.686 0.498 H11 2BV 36 2BV H12 H12 H 0 1 N N N -49.346 22.188 -24.341 -7.387 -1.023 2.103 H12 2BV 37 2BV H13 H13 H 0 1 N N N -48.010 19.947 -26.524 -2.057 -1.540 1.177 H13 2BV 38 2BV H14 H14 H 0 1 N N N -47.096 19.953 -28.071 -2.359 -1.846 -0.551 H14 2BV 39 2BV H15 H15 H 0 1 N N N -48.838 22.224 -26.993 -1.126 0.275 -1.091 H15 2BV 40 2BV H16 H16 H 0 1 N N N -46.920 22.617 -28.580 -0.508 0.264 1.745 H16 2BV 41 2BV H17 H17 H 0 1 N N N -50.127 20.266 -27.737 0.414 -1.744 0.603 H17 2BV 42 2BV H18 H18 H 0 1 N N N -49.209 20.224 -29.281 0.028 -1.919 -1.126 H18 2BV 43 2BV H19 H19 H 0 1 N N N -50.131 22.157 -29.917 1.278 0.131 -1.502 H19 2BV 44 2BV H21 H21 H 0 1 N N N -50.213 23.640 -28.209 2.543 -2.132 -0.143 H21 2BV 45 2BV H22 H22 H 0 1 N N N -52.383 24.706 -28.637 3.491 -2.498 -2.405 H22 2BV 46 2BV H23 H23 H 0 1 N N N -51.514 24.203 -30.126 1.714 -2.417 -2.463 H23 2BV 47 2BV H24 H24 H 0 1 N N N -52.905 23.237 -29.527 2.686 -1.019 -2.982 H24 2BV 48 2BV H25 H25 H 0 1 N N N -50.687 24.459 -26.228 3.150 1.239 -1.582 H25 2BV 49 2BV H26 H26 H 0 1 N N N -51.487 24.106 -23.924 5.207 2.524 -1.164 H26 2BV 50 2BV H27 H27 H 0 1 N N N -52.750 20.947 -27.620 4.824 -2.110 0.460 H27 2BV 51 2BV H28 H28 H 0 1 N N N -48.981 19.655 -21.093 -9.292 -0.426 -1.039 H28 2BV 52 2BV H29 H29 H 0 1 N N N -50.029 20.425 -22.896 -9.679 -0.380 1.409 H29 2BV 53 # # 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 2BV C1 C2 SING N N 1 2BV N C9 SING N N 2 2BV N C2 SING N N 3 2BV O3 C10 SING N N 4 2BV C9 C10 SING N N 5 2BV C2 C3 SING N N 6 2BV C10 C11 SING N N 7 2BV O1 P DOUB N N 8 2BV C11 P SING N N 9 2BV C3 C4 DOUB Y N 10 2BV C3 C8 SING Y N 11 2BV C4 C5 SING Y N 12 2BV P O2 SING N N 13 2BV P C12 SING N N 14 2BV C8 C7 DOUB Y N 15 2BV C5 CL2 SING N N 16 2BV C5 C6 DOUB Y N 17 2BV C12 C13 SING N N 18 2BV C7 C6 SING Y N 19 2BV C6 CL1 SING N N 20 2BV C13 C14 SING N N 21 2BV C13 C18 SING N N 22 2BV C14 C15 SING N N 23 2BV C18 C17 SING N N 24 2BV C15 C16 SING N N 25 2BV C17 C16 SING N N 26 2BV O2 H1 SING N N 27 2BV C12 H2 SING N N 28 2BV C12 H3 SING N N 29 2BV C13 H4 SING N N 30 2BV C18 H5 SING N N 31 2BV C18 H6 SING N N 32 2BV C17 H7 SING N N 33 2BV C17 H8 SING N N 34 2BV C16 H9 SING N N 35 2BV C15 H10 SING N N 36 2BV C14 H11 SING N N 37 2BV C14 H12 SING N N 38 2BV C11 H13 SING N N 39 2BV C11 H14 SING N N 40 2BV C10 H15 SING N N 41 2BV O3 H16 SING N N 42 2BV C9 H17 SING N N 43 2BV C9 H18 SING N N 44 2BV N H19 SING N N 45 2BV C2 H21 SING N N 46 2BV C1 H22 SING N N 47 2BV C1 H23 SING N N 48 2BV C1 H24 SING N N 49 2BV C8 H25 SING N N 50 2BV C7 H26 SING N N 51 2BV C4 H27 SING N N 52 2BV C16 H28 SING N N 53 2BV C15 H29 SING N N 54 # # 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 2BV SMILES ACDLabs 12.01 "Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C" 2BV InChI InChI 1.03 "InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1" 2BV InChIKey InChI 1.03 JGGVBBYJRQOPPA-BBRMVZONSA-N 2BV SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC[C@H](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2" 2BV SMILES CACTVS 3.385 "C[CH](NC[CH](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2" 2BV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O" 2BV SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)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 2BV "SYSTEMATIC NAME" ACDLabs 12.01 "(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid" 2BV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]phosphinic 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 2BV "Create component" 2013-09-19 RCSB 2BV "Initial release" 2013-12-11 RCSB 2BV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2BV _pdbx_chem_comp_synonyms.name "CGP 54626" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##