data_D7M # _chem_comp.id D7M _chem_comp.name "tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H34 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2017-12-08 _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 422.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7M _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 6BD5 _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 D7M C20 C1 C 0 1 N N N -18.264 -31.703 -8.525 -3.169 -0.410 -0.994 C20 D7M 1 D7M C10 C2 C 0 1 N N N -18.704 -32.114 -11.798 2.077 0.331 -0.558 C10 D7M 2 D7M C12 C3 C 0 1 N N N -18.985 -34.020 -9.289 -0.710 -0.159 -0.795 C12 D7M 3 D7M C13 C4 C 0 1 N N R -17.778 -33.096 -8.968 -1.930 -0.961 -0.337 C13 D7M 4 D7M C15 C5 C 0 1 N N N -17.501 -33.473 -6.629 -2.553 -3.249 0.152 C15 D7M 5 D7M C16 C6 C 0 1 N N N -17.690 -34.866 -6.124 -2.869 -4.567 -0.578 C16 D7M 6 D7M C17 C7 C 0 1 N N N -16.255 -35.272 -5.991 -2.236 -5.697 0.259 C17 D7M 7 D7M C18 C8 C 0 1 N N N -15.528 -34.043 -5.463 -2.127 -5.099 1.684 C18 D7M 8 D7M C19 C9 C 0 1 N N N -16.429 -32.855 -5.762 -1.739 -3.626 1.407 C19 D7M 9 D7M C01 C10 C 0 1 N N N -18.424 -37.584 -13.664 8.491 -0.175 -0.214 C01 D7M 10 D7M C02 C11 C 0 1 N N N -16.903 -37.372 -13.820 8.047 1.264 0.057 C02 D7M 11 D7M C03 C12 C 0 1 N N N -16.130 -38.049 -12.642 8.042 1.520 1.566 C03 D7M 12 D7M C04 C13 C 0 1 N N N -16.442 -38.078 -15.144 9.017 2.233 -0.622 C04 D7M 13 D7M O05 O1 O 0 1 N N N -16.625 -35.916 -13.882 6.711 1.466 -0.472 O05 D7M 14 D7M C06 C14 C 0 1 N N N -17.134 -34.989 -12.994 5.732 0.686 0.024 C06 D7M 15 D7M O07 O2 O 0 1 N N N -17.297 -35.326 -11.790 5.988 -0.141 0.877 O07 D7M 16 D7M N08 N1 N 0 1 N N N -17.185 -33.611 -13.290 4.468 0.823 -0.425 N08 D7M 17 D7M C09 C15 C 0 1 N N N -17.242 -32.510 -12.276 3.403 -0.025 0.115 C09 D7M 18 D7M S11 S1 S 0 1 N N N -19.710 -33.507 -10.916 0.758 -0.720 0.111 S11 D7M 19 D7M N14 N2 N 0 1 N N N -16.896 -33.598 -7.940 -1.759 -2.370 -0.717 N14 D7M 20 D7M O21 O3 O 0 1 N N N -19.524 -31.583 -8.527 -3.573 -0.895 -2.030 O21 D7M 21 D7M N22 N3 N 0 1 N N N -17.495 -30.607 -8.157 -3.832 0.618 -0.428 N22 D7M 22 D7M C23 C16 C 0 1 N N N -18.102 -29.318 -7.825 -5.036 1.153 -1.066 C23 D7M 23 D7M C24 C17 C 0 1 Y N N -18.727 -28.862 -9.141 -5.581 2.289 -0.239 C24 D7M 24 D7M C25 C18 C 0 1 Y N N -18.052 -28.913 -10.353 -5.164 3.590 -0.471 C25 D7M 25 D7M C26 C19 C 0 1 Y N N -18.625 -28.564 -11.565 -5.693 4.603 0.315 C26 D7M 26 D7M C27 C20 C 0 1 Y N N -19.967 -28.177 -11.546 -6.611 4.284 1.297 C27 D7M 27 D7M N28 N4 N 0 1 Y N N -20.636 -28.144 -10.381 -6.985 3.034 1.490 N28 D7M 28 D7M C29 C21 C 0 1 Y N N -20.060 -28.488 -9.216 -6.508 2.046 0.758 C29 D7M 29 D7M H1 H1 H 0 1 N N N -18.613 -31.270 -11.099 1.840 1.377 -0.365 H1 D7M 30 D7M H2 H2 H 0 1 N N N -19.274 -31.796 -12.684 2.160 0.169 -1.633 H2 D7M 31 D7M H3 H3 H 0 1 N N N -19.744 -33.925 -8.499 -0.557 -0.308 -1.864 H3 D7M 32 D7M H4 H4 H 0 1 N N N -18.646 -35.065 -9.348 -0.877 0.900 -0.596 H4 D7M 33 D7M H5 H5 H 0 1 N N N -17.204 -32.968 -9.897 -2.029 -0.886 0.746 H5 D7M 34 D7M H6 H6 H 0 1 N N N -18.433 -32.889 -6.628 -3.478 -2.752 0.442 H6 D7M 35 D7M H7 H7 H 0 1 N N N -18.214 -34.885 -5.157 -3.947 -4.708 -0.643 H7 D7M 36 D7M H8 H8 H 0 1 N N N -18.230 -35.496 -6.846 -2.433 -4.553 -1.578 H8 D7M 37 D7M H9 H9 H 0 1 N N N -16.157 -36.109 -5.284 -2.881 -6.576 0.262 H9 D7M 38 D7M H10 H10 H 0 1 N N N -15.848 -35.568 -6.969 -1.248 -5.949 -0.126 H10 D7M 39 D7M H11 H11 H 0 1 N N N -15.364 -34.134 -4.379 -3.085 -5.156 2.201 H11 D7M 40 D7M H12 H12 H 0 1 N N N -14.560 -33.925 -5.972 -1.350 -5.605 2.257 H12 D7M 41 D7M H13 H13 H 0 1 N N N -15.884 -32.068 -6.303 -0.671 -3.543 1.208 H13 D7M 42 D7M H14 H14 H 0 1 N N N -16.856 -32.437 -4.839 -2.022 -2.993 2.249 H14 D7M 43 D7M H15 H15 H 0 1 N N N -18.770 -37.097 -12.741 7.800 -0.865 0.270 H15 D7M 44 D7M H16 H16 H 0 1 N N N -18.946 -37.146 -14.527 8.495 -0.358 -1.288 H16 D7M 45 D7M H17 H17 H 0 1 N N N -18.641 -38.661 -13.613 9.494 -0.327 0.184 H17 D7M 46 D7M H18 H18 H 0 1 N N N -16.426 -37.581 -11.692 9.046 1.369 1.964 H18 D7M 47 D7M H19 H19 H 0 1 N N N -16.372 -39.122 -12.613 7.726 2.546 1.759 H19 D7M 48 D7M H20 H20 H 0 1 N N N -15.048 -37.921 -12.792 7.351 0.830 2.049 H20 D7M 49 D7M H21 H21 H 0 1 N N N -16.656 -39.155 -15.079 9.021 2.050 -1.696 H21 D7M 50 D7M H22 H22 H 0 1 N N N -16.986 -37.647 -15.998 8.701 3.258 -0.428 H22 D7M 51 D7M H23 H23 H 0 1 N N N -15.361 -37.927 -15.283 10.021 2.081 -0.224 H23 D7M 52 D7M H24 H24 H 0 1 N N N -17.183 -33.348 -14.255 4.264 1.483 -1.105 H24 D7M 53 D7M H25 H25 H 0 1 N N N -16.669 -32.829 -11.393 3.320 0.136 1.190 H25 D7M 54 D7M H26 H26 H 0 1 N N N -16.773 -31.617 -12.715 3.640 -1.072 -0.078 H26 D7M 55 D7M H27 H27 H 0 1 N N N -16.701 -34.562 -8.119 -1.994 -2.514 -1.688 H27 D7M 56 D7M H29 H29 H 0 1 N N N -16.500 -30.701 -8.118 -3.511 1.003 0.402 H29 D7M 57 D7M H30 H30 H 0 1 N N N -17.340 -28.602 -7.484 -4.788 1.517 -2.063 H30 D7M 58 D7M H31 H31 H 0 1 N N N -18.870 -29.435 -7.046 -5.787 0.367 -1.143 H31 D7M 59 D7M H32 H32 H 0 1 N N N -17.024 -29.243 -10.351 -4.444 3.810 -1.245 H32 D7M 60 D7M H33 H33 H 0 1 N N N -18.059 -28.590 -12.484 -5.390 5.628 0.162 H33 D7M 61 D7M H34 H34 H 0 1 N N N -20.465 -27.905 -12.465 -7.028 5.067 1.913 H34 D7M 62 D7M H35 H35 H 0 1 N N N -20.652 -28.473 -8.313 -6.837 1.035 0.946 H35 D7M 63 # 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 D7M C04 C02 SING N N 1 D7M O05 C02 SING N N 2 D7M O05 C06 SING N N 3 D7M C02 C01 SING N N 4 D7M C02 C03 SING N N 5 D7M N08 C06 SING N N 6 D7M N08 C09 SING N N 7 D7M C06 O07 DOUB N N 8 D7M C09 C10 SING N N 9 D7M C10 S11 SING N N 10 D7M C26 C27 DOUB Y N 11 D7M C26 C25 SING Y N 12 D7M C27 N28 SING Y N 13 D7M S11 C12 SING N N 14 D7M N28 C29 DOUB Y N 15 D7M C25 C24 DOUB Y N 16 D7M C12 C13 SING N N 17 D7M C29 C24 SING Y N 18 D7M C24 C23 SING N N 19 D7M C13 C20 SING N N 20 D7M C13 N14 SING N N 21 D7M O21 C20 DOUB N N 22 D7M C20 N22 SING N N 23 D7M N22 C23 SING N N 24 D7M N14 C15 SING N N 25 D7M C15 C16 SING N N 26 D7M C15 C19 SING N N 27 D7M C16 C17 SING N N 28 D7M C17 C18 SING N N 29 D7M C19 C18 SING N N 30 D7M C10 H1 SING N N 31 D7M C10 H2 SING N N 32 D7M C12 H3 SING N N 33 D7M C12 H4 SING N N 34 D7M C13 H5 SING N N 35 D7M C15 H6 SING N N 36 D7M C16 H7 SING N N 37 D7M C16 H8 SING N N 38 D7M C17 H9 SING N N 39 D7M C17 H10 SING N N 40 D7M C18 H11 SING N N 41 D7M C18 H12 SING N N 42 D7M C19 H13 SING N N 43 D7M C19 H14 SING N N 44 D7M C01 H15 SING N N 45 D7M C01 H16 SING N N 46 D7M C01 H17 SING N N 47 D7M C03 H18 SING N N 48 D7M C03 H19 SING N N 49 D7M C03 H20 SING N N 50 D7M C04 H21 SING N N 51 D7M C04 H22 SING N N 52 D7M C04 H23 SING N N 53 D7M N08 H24 SING N N 54 D7M C09 H25 SING N N 55 D7M C09 H26 SING N N 56 D7M N14 H27 SING N N 57 D7M N22 H29 SING N N 58 D7M C23 H30 SING N N 59 D7M C23 H31 SING N N 60 D7M C25 H32 SING N N 61 D7M C26 H33 SING N N 62 D7M C27 H34 SING N N 63 D7M C29 H35 SING N N 64 # 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 D7M SMILES ACDLabs 12.01 "C(NCc1cccnc1)(C(CSCCNC(OC(C)(C)C)=O)NC2CCCC2)=O" D7M InChI InChI 1.03 "InChI=1S/C21H34N4O3S/c1-21(2,3)28-20(27)23-11-12-29-15-18(25-17-8-4-5-9-17)19(26)24-14-16-7-6-10-22-13-16/h6-7,10,13,17-18,25H,4-5,8-9,11-12,14-15H2,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1" D7M InChIKey InChI 1.03 KBEZAWKDMPYHEN-SFHVURJKSA-N D7M SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)NCCSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2" D7M SMILES CACTVS 3.385 "CC(C)(C)OC(=O)NCCSC[CH](NC1CCCC1)C(=O)NCc2cccnc2" D7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NCCSC[C@@H](C(=O)NCc1cccnc1)NC2CCCC2" D7M SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC2CCCC2" # 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 D7M "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate" D7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[2-[(2~{R})-2-(cyclopentylamino)-3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]sulfanylethyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D7M "Create component" 2017-10-23 RCSB D7M "Initial release" 2017-12-13 RCSB #