data_5BH # _chem_comp.id 5BH _chem_comp.name "(2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H43 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-02 _chem_comp.pdbx_modified_date 2016-03-18 _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 529.668 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BH _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 5DIV _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 5BH CAU C1 C 0 1 N N N 32.937 -28.575 0.893 -3.860 -0.720 -1.281 CAU 5BH 1 5BH CAO C2 C 0 1 N N N 33.441 -29.265 -0.325 -4.864 -1.891 -1.303 CAO 5BH 2 5BH CAP C3 C 0 1 N N N 33.950 -28.156 -1.273 -5.702 -1.697 -0.015 CAP 5BH 3 5BH CAV C4 C 0 1 N N N 33.932 -26.852 -0.462 -5.853 -0.158 0.066 CAV 5BH 4 5BH CBL C5 C 0 1 N N N 32.738 -27.080 0.443 -4.489 0.383 -0.411 CBL 5BH 5 5BH CBA C6 C 0 1 N N N 32.793 -26.171 1.667 -4.685 1.635 -1.226 CBA 5BH 6 5BH OAE O1 O 0 1 N N N 33.329 -26.577 2.687 -4.731 1.570 -2.436 OAE 5BH 7 5BH NAD N1 N 0 1 N N N 32.123 -25.050 1.624 -4.811 2.827 -0.610 NAD 5BH 8 5BH NAW N2 N 0 1 N N N 31.504 -26.926 -0.361 -3.629 0.663 0.742 NAW 5BH 9 5BH C C7 C 0 1 N N N 30.262 -27.233 0.115 -2.421 1.233 0.559 C 5BH 10 5BH O O2 O 0 1 N N N 30.101 -27.430 1.335 -2.011 1.439 -0.564 O 5BH 11 5BH CA C8 C 0 1 N N S 29.153 -27.159 -0.827 -1.580 1.613 1.750 CA 5BH 12 5BH CB C9 C 0 1 N N N 28.211 -28.387 -0.651 -1.194 3.093 1.654 CB 5BH 13 5BH CAM C10 C 0 1 N N N 28.874 -29.611 -1.035 -0.227 3.438 2.789 CAM 5BH 14 5BH CAN C11 C 0 1 N N N 29.131 -29.509 -2.530 1.044 2.597 2.652 CAN 5BH 15 5BH CAT C12 C 0 1 N N N 30.094 -28.372 -2.829 0.684 1.112 2.759 CAT 5BH 16 5BH N N3 N 0 1 N N N 29.558 -27.121 -2.264 -0.353 0.805 1.765 N 5BH 17 5BH CBC C13 C 0 1 N N N 29.458 -25.975 -2.969 -0.182 -0.200 0.883 CBC 5BH 18 5BH OAG O3 O 0 1 N N N 28.967 -24.945 -2.533 -1.006 -0.391 0.013 OAG 5BH 19 5BH CBJ C14 C 0 1 N N S 29.982 -25.967 -4.423 1.033 -1.087 0.977 CBJ 5BH 20 5BH CBH C15 C 0 1 N N N 29.385 -24.757 -5.212 0.702 -2.467 0.406 CBH 5BH 21 5BH CAQ C16 C 0 1 N N N 30.084 -24.547 -6.561 1.922 -3.381 0.540 CAQ 5BH 22 5BH CAK C17 C 0 1 N N N 29.516 -23.370 -7.289 1.592 -4.761 -0.032 CAK 5BH 23 5BH CAJ C18 C 0 1 N N N 28.054 -23.740 -7.597 0.416 -5.364 0.740 CAJ 5BH 24 5BH CAL C19 C 0 1 N N N 27.311 -23.879 -6.278 -0.804 -4.451 0.607 CAL 5BH 25 5BH CAR C20 C 0 1 N N N 27.867 -25.017 -5.503 -0.474 -3.071 1.178 CAR 5BH 26 5BH CBD C21 C 0 1 Y N N 31.415 -25.852 -4.402 2.163 -0.476 0.191 CBD 5BH 27 5BH CAI C22 C 0 1 Y N N 32.063 -24.896 -3.608 3.344 -0.141 0.827 CAI 5BH 28 5BH CAH C23 C 0 1 Y N N 32.183 -26.662 -5.252 2.019 -0.256 -1.166 CAH 5BH 29 5BH CBE C24 C 0 1 Y N N 33.580 -26.546 -5.283 3.057 0.306 -1.894 CBE 5BH 30 5BH OAX O4 O 0 1 N N N 34.423 -27.275 -6.076 2.914 0.522 -3.229 OAX 5BH 31 5BH CAA C25 C 0 1 N N N 33.883 -28.153 -7.099 1.668 0.146 -3.817 CAA 5BH 32 5BH CBG C26 C 0 1 Y N N 34.190 -25.596 -4.486 4.244 0.649 -1.256 CBG 5BH 33 5BH OAZ O5 O 0 1 N N N 35.573 -25.468 -4.515 5.265 1.201 -1.967 OAZ 5BH 34 5BH CAC C27 C 0 1 N N N 36.283 -26.388 -3.688 5.288 2.626 -2.068 CAC 5BH 35 5BH CBF C28 C 0 1 Y N N 33.462 -24.758 -3.660 4.387 0.421 0.107 CBF 5BH 36 5BH OAY O6 O 0 1 N N N 34.205 -23.875 -2.883 5.546 0.756 0.735 OAY 5BH 37 5BH CAB C29 C 0 1 N N N 33.466 -22.840 -2.226 5.622 0.493 2.138 CAB 5BH 38 5BH H1 H1 H 0 1 N N N 31.983 -29.013 1.221 -2.916 -1.046 -0.845 H1 5BH 39 5BH H2 H2 H 0 1 N N N 33.671 -28.641 1.710 -3.696 -0.350 -2.293 H2 5BH 40 5BH H3 H3 H 0 1 N N N 32.630 -29.833 -0.804 -5.501 -1.831 -2.185 H3 5BH 41 5BH H4 H4 H 0 1 N N N 34.262 -29.949 -0.063 -4.338 -2.845 -1.278 H4 5BH 42 5BH H5 H5 H 0 1 N N N 33.288 -28.070 -2.148 -6.676 -2.177 -0.112 H5 5BH 43 5BH H6 H6 H 0 1 N N N 34.973 -28.382 -1.608 -5.168 -2.079 0.855 H6 5BH 44 5BH H7 H7 H 0 1 N N N 34.858 -26.726 0.118 -6.650 0.182 -0.595 H7 5BH 45 5BH H8 H8 H 0 1 N N N 33.784 -25.976 -1.111 -6.049 0.153 1.092 H8 5BH 46 5BH H9 H9 H 0 1 N N N 32.034 -24.489 2.447 -4.703 2.890 0.352 H9 5BH 47 5BH H10 H10 H 0 1 N N N 31.699 -24.753 0.768 -5.010 3.622 -1.128 H10 5BH 48 5BH H11 H11 H 0 1 N N N 31.584 -26.581 -1.296 -3.929 0.440 1.636 H11 5BH 49 5BH H12 H12 H 0 1 N N N 28.564 -26.256 -0.610 -2.144 1.441 2.666 H12 5BH 50 5BH H13 H13 H 0 1 N N N 27.319 -28.249 -1.280 -0.711 3.282 0.695 H13 5BH 51 5BH H14 H14 H 0 1 N N N 27.908 -28.459 0.404 -2.089 3.708 1.738 H14 5BH 52 5BH H15 H15 H 0 1 N N N 28.231 -30.476 -0.818 0.030 4.496 2.738 H15 5BH 53 5BH H16 H16 H 0 1 N N N 29.825 -29.715 -0.492 -0.701 3.225 3.747 H16 5BH 54 5BH H17 H17 H 0 1 N N N 28.179 -29.323 -3.049 1.506 2.791 1.684 H17 5BH 55 5BH H18 H18 H 0 1 N N N 29.565 -30.454 -2.888 1.742 2.861 3.447 H18 5BH 56 5BH H19 H19 H 0 1 N N N 31.073 -28.590 -2.377 1.569 0.507 2.563 H19 5BH 57 5BH H20 H20 H 0 1 N N N 30.209 -28.264 -3.918 0.306 0.899 3.759 H20 5BH 58 5BH H21 H21 H 0 1 N N N 29.677 -26.900 -4.920 1.329 -1.188 2.021 H21 5BH 59 5BH H22 H22 H 0 1 N N N 29.483 -23.846 -4.603 0.434 -2.371 -0.646 H22 5BH 60 5BH H23 H23 H 0 1 N N N 29.951 -25.448 -7.178 2.760 -2.951 -0.010 H23 5BH 61 5BH H24 H24 H 0 1 N N N 31.157 -24.377 -6.386 2.190 -3.477 1.592 H24 5BH 62 5BH H25 H25 H 0 1 N N N 30.071 -23.191 -8.221 1.324 -4.664 -1.084 H25 5BH 63 5BH H26 H26 H 0 1 N N N 29.560 -22.470 -6.658 2.461 -5.411 0.064 H26 5BH 64 5BH H27 H27 H 0 1 N N N 27.590 -22.949 -8.204 0.181 -6.347 0.333 H27 5BH 65 5BH H28 H28 H 0 1 N N N 28.019 -24.692 -8.146 0.684 -5.461 1.792 H28 5BH 66 5BH H29 H29 H 0 1 N N N 27.423 -22.952 -5.697 -1.072 -4.354 -0.446 H29 5BH 67 5BH H30 H30 H 0 1 N N N 26.244 -24.060 -6.477 -1.641 -4.881 1.156 H30 5BH 68 5BH H31 H31 H 0 1 N N N 27.323 -25.114 -4.552 -0.206 -3.168 2.230 H31 5BH 69 5BH H32 H32 H 0 1 N N N 27.758 -25.945 -6.084 -1.343 -2.420 1.082 H32 5BH 70 5BH H33 H33 H 0 1 N N N 31.485 -24.262 -2.952 3.454 -0.318 1.887 H33 5BH 71 5BH H34 H34 H 0 1 N N N 31.693 -27.383 -5.889 1.097 -0.523 -1.661 H34 5BH 72 5BH H35 H35 H 0 1 N N N 34.709 -28.650 -7.629 1.686 0.371 -4.883 H35 5BH 73 5BH H36 H36 H 0 1 N N N 33.240 -28.911 -6.629 1.507 -0.923 -3.674 H36 5BH 74 5BH H37 H37 H 0 1 N N N 33.291 -27.562 -7.814 0.859 0.702 -3.342 H37 5BH 75 5BH H38 H38 H 0 1 N N N 37.364 -26.206 -3.780 4.375 2.971 -2.552 H38 5BH 76 5BH H39 H39 H 0 1 N N N 35.977 -26.251 -2.640 5.357 3.060 -1.071 H39 5BH 77 5BH H40 H40 H 0 1 N N N 36.056 -27.417 -4.005 6.151 2.934 -2.659 H40 5BH 78 5BH H41 H41 H 0 1 N N N 34.155 -22.209 -1.646 4.839 1.047 2.655 H41 5BH 79 5BH H42 H42 H 0 1 N N N 32.950 -22.225 -2.978 5.490 -0.574 2.316 H42 5BH 80 5BH H43 H43 H 0 1 N N N 32.725 -23.291 -1.550 6.596 0.806 2.514 H43 5BH 81 # 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 5BH CAJ CAK SING N N 1 5BH CAJ CAL SING N N 2 5BH CAK CAQ SING N N 3 5BH CAA OAX SING N N 4 5BH CAQ CBH SING N N 5 5BH CAL CAR SING N N 6 5BH OAX CBE SING N N 7 5BH CAR CBH SING N N 8 5BH CBE CAH DOUB Y N 9 5BH CBE CBG SING Y N 10 5BH CAH CBD SING Y N 11 5BH CBH CBJ SING N N 12 5BH OAZ CBG SING N N 13 5BH OAZ CAC SING N N 14 5BH CBG CBF DOUB Y N 15 5BH CBJ CBD SING N N 16 5BH CBJ CBC SING N N 17 5BH CBD CAI DOUB Y N 18 5BH CBF CAI SING Y N 19 5BH CBF OAY SING N N 20 5BH CBC OAG DOUB N N 21 5BH CBC N SING N N 22 5BH OAY CAB SING N N 23 5BH CAT CAN SING N N 24 5BH CAT N SING N N 25 5BH CAN CAM SING N N 26 5BH N CA SING N N 27 5BH CAP CAV SING N N 28 5BH CAP CAO SING N N 29 5BH CAM CB SING N N 30 5BH CA CB SING N N 31 5BH CA C SING N N 32 5BH CAV CBL SING N N 33 5BH NAW C SING N N 34 5BH NAW CBL SING N N 35 5BH CAO CAU SING N N 36 5BH C O DOUB N N 37 5BH CBL CAU SING N N 38 5BH CBL CBA SING N N 39 5BH NAD CBA SING N N 40 5BH CBA OAE DOUB N N 41 5BH CAU H1 SING N N 42 5BH CAU H2 SING N N 43 5BH CAO H3 SING N N 44 5BH CAO H4 SING N N 45 5BH CAP H5 SING N N 46 5BH CAP H6 SING N N 47 5BH CAV H7 SING N N 48 5BH CAV H8 SING N N 49 5BH NAD H9 SING N N 50 5BH NAD H10 SING N N 51 5BH NAW H11 SING N N 52 5BH CA H12 SING N N 53 5BH CB H13 SING N N 54 5BH CB H14 SING N N 55 5BH CAM H15 SING N N 56 5BH CAM H16 SING N N 57 5BH CAN H17 SING N N 58 5BH CAN H18 SING N N 59 5BH CAT H19 SING N N 60 5BH CAT H20 SING N N 61 5BH CBJ H21 SING N N 62 5BH CBH H22 SING N N 63 5BH CAQ H23 SING N N 64 5BH CAQ H24 SING N N 65 5BH CAK H25 SING N N 66 5BH CAK H26 SING N N 67 5BH CAJ H27 SING N N 68 5BH CAJ H28 SING N N 69 5BH CAL H29 SING N N 70 5BH CAL H30 SING N N 71 5BH CAR H31 SING N N 72 5BH CAR H32 SING N N 73 5BH CAI H33 SING N N 74 5BH CAH H34 SING N N 75 5BH CAA H35 SING N N 76 5BH CAA H36 SING N N 77 5BH CAA H37 SING N N 78 5BH CAC H38 SING N N 79 5BH CAC H39 SING N N 80 5BH CAC H40 SING N N 81 5BH CAB H41 SING N N 82 5BH CAB H42 SING N N 83 5BH CAB H43 SING N N 84 # 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 5BH SMILES ACDLabs 12.01 "C1CCCC1(C(=O)N)NC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4" 5BH InChI InChI 1.03 "InChI=1S/C29H43N3O6/c1-36-22-17-20(18-23(37-2)25(22)38-3)24(19-11-5-4-6-12-19)27(34)32-16-10-7-13-21(32)26(33)31-29(28(30)35)14-8-9-15-29/h17-19,21,24H,4-16H2,1-3H3,(H2,30,35)(H,31,33)/t21-,24-/m0/s1" 5BH InChIKey InChI 1.03 CLJLSNLSXOZRQP-URXFXBBRSA-N 5BH SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(N)=O" 5BH SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)NC4(CCCC4)C(N)=O" 5BH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(=O)N" 5BH SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)NC4(CCCC4)C(=O)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 5BH "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide" 5BH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-N-(1-aminocarbonylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-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 5BH "Create component" 2015-09-02 RCSB 5BH "Initial release" 2016-03-23 RCSB #