data_C3K # _chem_comp.id C3K _chem_comp.name "(3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-10 _chem_comp.pdbx_modified_date 2018-08-03 _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 469.577 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C3K _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 6EXW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C3K CAB C1 C 0 1 N N N 16.455 -16.879 -12.513 0.081 5.925 -0.189 CAB C3K 1 C3K N N1 N 0 1 N N N 17.708 -16.524 -13.227 -0.176 4.493 -0.395 N C3K 2 C3K CA C2 C 0 1 N N S 18.188 -17.671 -14.036 0.866 3.674 0.240 CA C3K 3 C3K CB C3 C 0 1 N N N 19.191 -17.252 -15.101 0.517 3.458 1.714 CB C3K 4 C3K C C4 C 0 1 N N N 18.901 -18.586 -13.116 0.952 2.341 -0.457 C C3K 5 C3K O O1 O 0 1 N N N 19.352 -18.078 -12.100 0.218 2.097 -1.391 O C3K 6 C3K NAW N2 N 0 1 N N N 19.070 -19.867 -13.440 1.845 1.420 -0.043 NAW C3K 7 C3K CBG C5 C 0 1 N N S 20.026 -20.586 -12.640 1.928 0.124 -0.720 CBG C3K 8 C3K CBA C6 C 0 1 N N N 20.794 -21.458 -13.543 0.580 -0.546 -0.682 CBA C3K 9 C3K OAG O2 O 0 1 N N N 20.463 -21.510 -14.724 -0.045 -0.668 -1.715 OAG C3K 10 C3K NBH N3 N 0 1 N N N 21.878 -22.021 -13.028 0.051 -1.011 0.448 NBH C3K 11 C3K CBD C7 C 0 1 N N R 19.441 -21.235 -11.364 2.974 -0.746 -0.021 CBD C3K 12 C3K CAS C8 C 0 1 N N N 17.944 -21.057 -11.198 4.341 -0.519 -0.670 CAS C3K 13 C3K NAV N4 N 0 1 N N N 17.623 -21.304 -9.813 5.319 -1.438 -0.082 NAV C3K 14 C3K CAX C9 C 0 1 N N N 16.397 -21.086 -9.378 6.599 -1.417 -0.502 CAX C3K 15 C3K OAD O3 O 0 1 N N N 15.581 -20.537 -10.074 6.942 -0.638 -1.366 OAD C3K 16 C3K CAH C10 C 0 1 N N N 16.041 -21.672 -8.021 7.606 -2.363 0.102 CAH C3K 17 C3K CAA C11 C 0 1 N N N 16.017 -23.199 -8.096 8.973 -2.135 -0.546 CAA C3K 18 C3K CAN C12 C 0 1 N N N 19.796 -22.704 -11.218 3.046 -0.377 1.465 CAN C3K 19 C3K CAO C13 C 0 1 N N N 21.251 -22.801 -10.778 1.663 0.042 1.961 CAO C3K 20 C3K CBE C14 C 0 1 N N S 22.220 -21.951 -11.606 0.696 -1.122 1.763 CBE C3K 21 C3K CAP C15 C 0 1 N N N 23.637 -22.517 -11.585 -0.420 -1.080 2.774 CAP C3K 22 C3K CAQ C16 C 0 1 N N N 24.015 -22.902 -13.005 -1.566 -1.263 2.167 CAQ C3K 23 C3K CBF C17 C 0 1 N N S 22.820 -22.688 -13.904 -1.322 -1.483 0.690 CBF C3K 24 C3K CAZ C18 C 0 1 N N N 22.313 -23.992 -14.530 -2.302 -0.680 -0.126 CAZ C3K 25 C3K OAF O4 O 0 1 N N N 21.370 -24.613 -14.064 -1.904 0.209 -0.849 OAF C3K 26 C3K NAU N5 N 0 1 N N N 22.947 -24.364 -15.645 -3.621 -0.950 -0.054 NAU C3K 27 C3K CAR C19 C 0 1 N N N 22.648 -25.547 -16.401 -4.573 -0.169 -0.847 CAR C3K 28 C3K CBB C20 C 0 1 Y N N 22.724 -25.312 -17.892 -5.971 -0.667 -0.586 CBB C3K 29 C3K CAL C21 C 0 1 Y N N 23.448 -26.170 -18.700 -6.723 -0.115 0.434 CAL C3K 30 C3K CAJ C22 C 0 1 Y N N 23.504 -25.982 -20.091 -8.005 -0.572 0.673 CAJ C3K 31 C3K CAI C23 C 0 1 Y N N 22.822 -24.924 -20.658 -8.536 -1.582 -0.107 CAI C3K 32 C3K CAK C24 C 0 1 Y N N 22.085 -24.062 -19.835 -7.785 -2.134 -1.128 CAK C3K 33 C3K CAM C25 C 0 1 Y N N 22.044 -24.260 -18.461 -6.504 -1.673 -1.371 CAM C3K 34 C3K H1 H1 H 0 1 N N N 16.114 -16.018 -11.919 0.093 6.141 0.879 H1 C3K 35 C3K H2 H2 H 0 1 N N N 15.680 -17.149 -13.245 1.046 6.187 -0.624 H2 C3K 36 C3K H3 H3 H 0 1 N N N 16.643 -17.733 -11.846 -0.705 6.508 -0.669 H3 C3K 37 C3K H4 H4 H 0 1 N N N 18.409 -16.277 -12.558 -0.256 4.278 -1.377 H4 C3K 38 C3K H6 H6 H 0 1 N N N 17.339 -18.188 -14.507 1.826 4.186 0.166 H6 C3K 39 C3K H7 H7 H 0 1 N N N 19.514 -18.136 -15.670 0.455 4.422 2.218 H7 C3K 40 C3K H8 H8 H 0 1 N N N 18.720 -16.529 -15.783 -0.443 2.947 1.789 H8 C3K 41 C3K H9 H9 H 0 1 N N N 20.064 -16.787 -14.620 1.290 2.851 2.185 H9 C3K 42 C3K H10 H10 H 0 1 N N N 18.567 -20.300 -14.188 2.432 1.616 0.704 H10 C3K 43 C3K H11 H11 H 0 1 N N N 20.741 -19.835 -12.273 2.222 0.278 -1.758 H11 C3K 44 C3K H12 H12 H 0 1 N N N 19.911 -20.716 -10.516 2.697 -1.796 -0.121 H12 C3K 45 C3K H13 H13 H 0 1 N N N 17.656 -20.031 -11.472 4.269 -0.701 -1.742 H13 C3K 46 C3K H14 H14 H 0 1 N N N 17.408 -21.772 -11.840 4.658 0.509 -0.496 H14 C3K 47 C3K H15 H15 H 0 1 N N N 18.327 -21.639 -9.186 5.045 -2.061 0.609 H15 C3K 48 C3K H16 H16 H 0 1 N N N 16.791 -21.356 -7.281 7.677 -2.180 1.175 H16 C3K 49 C3K H17 H17 H 0 1 N N N 15.049 -21.307 -7.717 7.288 -3.391 -0.071 H17 C3K 50 C3K H18 H18 H 0 1 N N N 15.759 -23.611 -7.109 8.901 -2.317 -1.618 H18 C3K 51 C3K H19 H19 H 0 1 N N N 15.267 -23.518 -8.834 9.290 -1.107 -0.373 H19 C3K 52 C3K H20 H20 H 0 1 N N N 17.009 -23.567 -8.399 9.700 -2.819 -0.109 H20 C3K 53 C3K H21 H21 H 0 1 N N N 19.147 -23.171 -10.463 3.390 -1.239 2.037 H21 C3K 54 C3K H22 H22 H 0 1 N N N 19.664 -23.217 -12.182 3.745 0.449 1.600 H22 C3K 55 C3K H23 H23 H 0 1 N N N 21.564 -23.853 -10.854 1.716 0.297 3.019 H23 C3K 56 C3K H24 H24 H 0 1 N N N 21.316 -22.474 -9.730 1.318 0.907 1.393 H24 C3K 57 C3K H25 H25 H 0 1 N N N 22.218 -20.912 -11.246 1.227 -2.070 1.836 H25 C3K 58 C3K H26 H26 H 0 1 N N N 24.263 -22.625 -10.712 -0.294 -0.924 3.836 H26 C3K 59 C3K H27 H27 H 0 1 N N N 24.981 -23.269 -13.320 -2.534 -1.259 2.646 H27 C3K 60 C3K H28 H28 H 0 1 N N N 23.110 -22.005 -14.716 -1.406 -2.542 0.447 H28 C3K 61 C3K H29 H29 H 0 1 N N N 23.684 -23.775 -15.978 -3.939 -1.661 0.524 H29 C3K 62 C3K H30 H30 H 0 1 N N N 21.631 -25.881 -16.147 -4.503 0.882 -0.567 H30 C3K 63 C3K H31 H31 H 0 1 N N N 23.370 -26.332 -16.130 -4.340 -0.279 -1.906 H31 C3K 64 C3K H32 H32 H 0 1 N N N 23.979 -26.998 -18.254 -6.308 0.674 1.044 H32 C3K 65 C3K H33 H33 H 0 1 N N N 24.075 -26.658 -20.710 -8.592 -0.140 1.471 H33 C3K 66 C3K H34 H34 H 0 1 N N N 22.856 -24.762 -21.725 -9.538 -1.939 0.080 H34 C3K 67 C3K H35 H35 H 0 1 N N N 21.544 -23.236 -20.273 -8.199 -2.923 -1.737 H35 C3K 68 C3K H36 H36 H 0 1 N N N 21.476 -23.586 -17.837 -5.917 -2.104 -2.168 H36 C3K 69 # 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 C3K CAI CAJ DOUB Y N 1 C3K CAI CAK SING Y N 2 C3K CAJ CAL SING Y N 3 C3K CAK CAM DOUB Y N 4 C3K CAL CBB DOUB Y N 5 C3K CAM CBB SING Y N 6 C3K CBB CAR SING N N 7 C3K CAR NAU SING N N 8 C3K NAU CAZ SING N N 9 C3K CB CA SING N N 10 C3K OAG CBA DOUB N N 11 C3K CAZ OAF DOUB N N 12 C3K CAZ CBF SING N N 13 C3K CA N SING N N 14 C3K CA C SING N N 15 C3K CBF NBH SING N N 16 C3K CBF CAQ SING N N 17 C3K CBA NBH SING N N 18 C3K CBA CBG SING N N 19 C3K NAW C SING N N 20 C3K NAW CBG SING N N 21 C3K N CAB SING N N 22 C3K C O DOUB N N 23 C3K NBH CBE SING N N 24 C3K CAQ CAP DOUB N N 25 C3K CBG CBD SING N N 26 C3K CBE CAP SING N N 27 C3K CBE CAO SING N N 28 C3K CBD CAN SING N N 29 C3K CBD CAS SING N N 30 C3K CAN CAO SING N N 31 C3K CAS NAV SING N N 32 C3K OAD CAX DOUB N N 33 C3K NAV CAX SING N N 34 C3K CAX CAH SING N N 35 C3K CAA CAH SING N N 36 C3K CAB H1 SING N N 37 C3K CAB H2 SING N N 38 C3K CAB H3 SING N N 39 C3K N H4 SING N N 40 C3K CA H6 SING N N 41 C3K CB H7 SING N N 42 C3K CB H8 SING N N 43 C3K CB H9 SING N N 44 C3K NAW H10 SING N N 45 C3K CBG H11 SING N N 46 C3K CBD H12 SING N N 47 C3K CAS H13 SING N N 48 C3K CAS H14 SING N N 49 C3K NAV H15 SING N N 50 C3K CAH H16 SING N N 51 C3K CAH H17 SING N N 52 C3K CAA H18 SING N N 53 C3K CAA H19 SING N N 54 C3K CAA H20 SING N N 55 C3K CAN H21 SING N N 56 C3K CAN H22 SING N N 57 C3K CAO H23 SING N N 58 C3K CAO H24 SING N N 59 C3K CBE H25 SING N N 60 C3K CAP H26 SING N N 61 C3K CAQ H27 SING N N 62 C3K CBF H28 SING N N 63 C3K NAU H29 SING N N 64 C3K CAR H30 SING N N 65 C3K CAR H31 SING N N 66 C3K CAL H32 SING N N 67 C3K CAJ H33 SING N N 68 C3K CAI H34 SING N N 69 C3K CAK H35 SING N N 70 C3K CAM H36 SING N N 71 # 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 C3K InChI InChI 1.03 "InChI=1S/C25H35N5O4/c1-4-21(31)27-15-18-10-11-19-12-13-20(24(33)28-14-17-8-6-5-7-9-17)30(19)25(34)22(18)29-23(32)16(2)26-3/h5-9,12-13,16,18-20,22,26H,4,10-11,14-15H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/t16-,18+,19-,20-,22-/m0/s1" C3K InChIKey InChI 1.03 JUEBKGOOCOQQTH-ZFVOUSBOSA-N C3K SMILES_CANONICAL CACTVS 3.385 "CCC(=O)NC[C@H]1CC[C@H]2C=C[C@H](N2C(=O)[C@H]1NC(=O)[C@H](C)NC)C(=O)NCc3ccccc3" C3K SMILES CACTVS 3.385 "CCC(=O)NC[CH]1CC[CH]2C=C[CH](N2C(=O)[CH]1NC(=O)[CH](C)NC)C(=O)NCc3ccccc3" C3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)NC[C@H]1CC[C@H]2C=C[C@H](N2C(=O)[C@H]1NC(=O)[C@H](C)NC)C(=O)NCc3ccccc3" C3K SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)NCC1CCC2C=CC(N2C(=O)C1NC(=O)C(C)NC)C(=O)NCc3ccccc3" # 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 C3K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C3K "Create component" 2017-11-10 EBI C3K "Initial release" 2018-08-08 RCSB #