data_3H4 # _chem_comp.id 3H4 _chem_comp.name ;(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H45 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PM060184 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-19 _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 571.705 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3H4 _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 4TV9 _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 3H4 CAF C1 C 0 1 N N N 30.903 -20.920 -45.948 9.327 -0.622 0.674 CAF 3H4 1 3H4 CAA C2 C 0 1 N N N 31.563 -20.185 -47.073 10.366 0.256 0.033 CAA 3H4 2 3H4 CAB C3 C 0 1 N N N 32.616 -19.398 -46.804 10.034 1.327 -0.683 CAB 3H4 3 3H4 OAG O1 O 0 1 N N N 33.258 -18.703 -47.790 11.002 2.102 -1.241 OAG 3H4 4 3H4 CAH C4 C 0 1 N N N 32.486 -18.605 -48.984 12.357 1.706 -1.019 CAH 3H4 5 3H4 CAC C5 C 0 1 N N N 33.155 -19.223 -45.448 8.609 1.674 -0.870 CAC 3H4 6 3H4 OAI O2 O 0 1 N N N 34.119 -18.509 -45.168 8.268 2.540 -1.651 OAI 3H4 7 3H4 OAD O3 O 0 1 N N N 32.544 -19.892 -44.471 7.696 0.987 -0.137 OAD 3H4 8 3H4 CAE C6 C 0 1 N N S 31.149 -20.128 -44.657 7.975 -0.440 -0.019 CAE 3H4 9 3H4 CAJ C7 C 0 1 N N S 30.565 -20.898 -43.469 6.879 -1.110 0.812 CAJ 3H4 10 3H4 CAK C8 C 0 1 N N N 31.029 -20.270 -42.151 6.745 -0.389 2.155 CAK 3H4 11 3H4 CAL C9 C 0 1 N N N 29.067 -20.876 -43.562 5.570 -1.036 0.069 CAL 3H4 12 3H4 CAM C10 C 0 1 N N N 28.301 -21.972 -43.436 4.980 -2.155 -0.357 CAM 3H4 13 3H4 CAO C11 C 0 1 N N N 28.897 -23.278 -42.996 5.568 -3.498 -0.005 CAO 3H4 14 3H4 CAN C12 C 0 1 N N N 26.870 -21.928 -43.721 3.764 -2.079 -1.164 CAN 3H4 15 3H4 CAP C13 C 0 1 N N N 26.035 -22.988 -43.619 2.672 -1.431 -0.687 CAP 3H4 16 3H4 CAQ C14 C 0 1 N N N 26.462 -24.315 -43.206 2.731 -0.776 0.561 CAQ 3H4 17 3H4 CAR C15 C 0 1 N N N 25.610 -25.362 -43.109 1.607 -0.235 1.096 CAR 3H4 18 3H4 CAS C16 C 0 1 N N N 24.187 -25.237 -43.413 0.344 -0.508 0.517 CAS 3H4 19 3H4 OAU O4 O 0 1 N N N 23.621 -24.144 -43.539 0.250 -1.324 -0.381 OAU 3H4 20 3H4 N N1 N 0 1 N N N 23.426 -26.328 -43.130 -0.754 0.135 0.961 N 3H4 21 3H4 CA C17 C 0 1 N N S 21.992 -26.183 -42.817 -2.061 -0.148 0.362 CA 3H4 22 3H4 CB C18 C 0 1 N N N 21.129 -26.779 -43.937 -2.681 -1.370 1.044 CB 3H4 23 3H4 CG1 C19 C 0 1 N N N 21.427 -28.275 -44.080 -3.989 -1.738 0.340 CG1 3H4 24 3H4 CBA C20 C 0 1 N N N 21.441 -26.073 -45.261 -1.708 -2.548 0.961 CBA 3H4 25 3H4 CG2 C21 C 0 1 N N N 19.647 -26.582 -43.598 -2.965 -1.045 2.512 CG2 3H4 26 3H4 C C22 C 0 1 N N N 21.687 -26.856 -41.509 -2.967 1.043 0.546 C 3H4 27 3H4 O O5 O 0 1 N N N 22.088 -27.986 -41.208 -2.601 1.985 1.217 O 3H4 28 3H4 NBB N2 N 0 1 N N N 21.070 -26.070 -40.571 -4.182 1.061 -0.036 NBB 3H4 29 3H4 CBC C23 C 0 1 N N N 20.882 -26.519 -39.225 -5.045 2.131 0.188 CBC 3H4 30 3H4 CBE C24 C 0 1 N N N 20.443 -25.686 -38.265 -6.270 2.103 -0.300 CBE 3H4 31 3H4 CBF C25 C 0 1 N N N 20.208 -24.224 -38.514 -6.696 0.974 -1.203 CBF 3H4 32 3H4 CBG C26 C 0 1 N N S 20.399 -23.434 -37.215 -7.878 0.235 -0.571 CBG 3H4 33 3H4 OBH O6 O 0 1 N N N 21.687 -23.709 -36.676 -9.024 1.124 -0.501 OBH 3H4 34 3H4 CBM C27 C 0 1 N N N 21.688 -24.278 -35.466 -9.155 1.865 0.615 CBM 3H4 35 3H4 OBO O7 O 0 1 N N N 20.640 -24.532 -34.856 -8.334 1.771 1.507 OBO 3H4 36 3H4 NBN N3 N 0 1 N N N 22.928 -24.602 -35.005 -10.196 2.711 0.744 NBN 3H4 37 3H4 CBI C28 C 0 1 N N N 20.252 -21.935 -37.495 -8.231 -0.985 -1.425 CBI 3H4 38 3H4 CBJ C29 C 0 1 N N N 20.263 -21.146 -36.217 -9.312 -1.781 -0.740 CBJ 3H4 39 3H4 CBK C30 C 0 1 N N N 19.765 -19.913 -36.149 -10.423 -2.058 -1.376 CBK 3H4 40 3H4 CBL C31 C 0 1 N N N 19.263 -19.183 -37.362 -10.621 -1.581 -2.792 CBL 3H4 41 3H4 H1 H1 H 0 1 N N N 29.822 -21.000 -46.137 9.636 -1.664 0.593 H1 3H4 42 3H4 H2 H2 H 0 1 N N N 31.335 -21.928 -45.856 9.232 -0.354 1.726 H2 3H4 43 3H4 H3 H3 H 0 1 N N N 31.198 -20.287 -48.084 11.411 0.010 0.157 H3 3H4 44 3H4 H4 H4 H 0 1 N N N 33.049 -18.038 -49.740 12.564 1.704 0.052 H4 3H4 45 3H4 H5 H5 H 0 1 N N N 32.273 -19.614 -49.366 12.515 0.706 -1.421 H5 3H4 46 3H4 H6 H6 H 0 1 N N N 31.540 -18.087 -48.767 13.027 2.407 -1.517 H6 3H4 47 3H4 H7 H7 H 0 1 N N N 30.620 -19.167 -44.738 8.010 -0.888 -1.012 H7 3H4 48 3H4 H8 H8 H 0 1 N N N 30.917 -21.939 -43.511 7.141 -2.154 0.984 H8 3H4 49 3H4 H9 H9 H 0 1 N N N 30.603 -20.832 -41.307 5.964 -0.866 2.747 H9 3H4 50 3H4 H10 H10 H 0 1 N N N 32.127 -20.302 -42.096 7.692 -0.442 2.692 H10 3H4 51 3H4 H11 H11 H 0 1 N N N 30.690 -19.225 -42.104 6.483 0.655 1.983 H11 3H4 52 3H4 H12 H12 H 0 1 N N N 28.579 -19.929 -43.740 5.109 -0.077 -0.119 H12 3H4 53 3H4 H13 H13 H 0 1 N N N 29.975 -23.149 -42.822 5.515 -3.646 1.074 H13 3H4 54 3H4 H14 H14 H 0 1 N N N 28.412 -23.607 -42.065 5.004 -4.284 -0.507 H14 3H4 55 3H4 H15 H15 H 0 1 N N N 28.740 -24.035 -43.779 6.608 -3.534 -0.326 H15 3H4 56 3H4 H16 H16 H 0 1 N N N 26.449 -20.984 -44.035 3.735 -2.539 -2.141 H16 3H4 57 3H4 H17 H17 H 0 1 N N N 24.992 -22.840 -43.858 1.758 -1.418 -1.262 H17 3H4 58 3H4 H18 H18 H 0 1 N N N 27.503 -24.472 -42.966 3.670 -0.705 1.090 H18 3H4 59 3H4 H19 H19 H 0 1 N N N 25.995 -26.321 -42.797 1.676 0.405 1.964 H19 3H4 60 3H4 H20 H20 H 0 1 N N N 23.843 -27.237 -43.134 -0.680 0.785 1.677 H20 3H4 61 3H4 H21 H21 H 0 1 N N N 21.751 -25.114 -42.728 -1.937 -0.349 -0.702 H21 3H4 62 3H4 H22 H22 H 0 1 N N N 21.204 -28.786 -43.132 -4.678 -0.895 0.391 H22 3H4 63 3H4 H23 H23 H 0 1 N N N 20.802 -28.698 -44.880 -3.785 -1.977 -0.703 H23 3H4 64 3H4 H24 H24 H 0 1 N N N 22.489 -28.415 -44.331 -4.435 -2.602 0.831 H24 3H4 65 3H4 H25 H25 H 0 1 N N N 21.228 -24.998 -45.163 -2.149 -3.418 1.447 H25 3H4 66 3H4 H26 H26 H 0 1 N N N 22.503 -26.215 -45.511 -1.505 -2.779 -0.084 H26 3H4 67 3H4 H27 H27 H 0 1 N N N 20.816 -26.499 -46.060 -0.776 -2.285 1.463 H27 3H4 68 3H4 H28 H28 H 0 1 N N N 19.417 -27.087 -42.648 -3.658 -0.206 2.570 H28 3H4 69 3H4 H29 H29 H 0 1 N N N 19.432 -25.507 -43.503 -3.407 -1.915 2.997 H29 3H4 70 3H4 H30 H30 H 0 1 N N N 19.028 -27.010 -44.400 -2.034 -0.783 3.013 H30 3H4 71 3H4 H31 H31 H 0 1 N N N 21.097 -27.548 -38.975 -4.711 2.983 0.762 H31 3H4 72 3H4 H32 H32 H 0 1 N N N 20.252 -26.083 -37.279 -6.968 2.890 -0.053 H32 3H4 73 3H4 H34 H34 H 0 1 N N N 20.923 -23.863 -39.268 -6.995 1.376 -2.171 H34 3H4 74 3H4 H35 H35 H 0 1 N N N 19.182 -24.077 -38.882 -5.865 0.283 -1.337 H35 3H4 75 3H4 H36 H36 H 0 1 N N N 19.618 -23.736 -36.502 -7.608 -0.090 0.433 H36 3H4 76 3H4 H37 H37 H 0 1 N N N 23.028 -25.072 -34.128 -10.851 2.786 0.033 H37 3H4 77 3H4 H38 H38 H 0 1 N N N 23.738 -24.370 -35.544 -10.290 3.245 1.548 H38 3H4 78 3H4 H39 H39 H 0 1 N N N 21.087 -21.604 -38.130 -8.585 -0.655 -2.401 H39 3H4 79 3H4 H40 H40 H 0 1 N N N 19.301 -21.758 -38.019 -7.345 -1.608 -1.551 H40 3H4 80 3H4 H41 H41 H 0 1 N N N 20.687 -21.591 -35.329 -9.170 -2.123 0.275 H41 3H4 81 3H4 H42 H42 H 0 1 N N N 19.720 -19.421 -35.189 -11.198 -2.629 -0.885 H42 3H4 82 3H4 H43 H43 H 0 1 N N N 18.900 -18.187 -37.067 -9.842 -2.000 -3.428 H43 3H4 83 3H4 H44 H44 H 0 1 N N N 20.081 -19.075 -38.089 -11.597 -1.905 -3.151 H44 3H4 84 3H4 H45 H45 H 0 1 N N N 18.440 -19.753 -37.818 -10.566 -0.493 -2.819 H45 3H4 85 3H4 H46 H46 H 0 1 N N N 20.744 -25.162 -40.833 -4.456 0.329 -0.610 H46 3H4 86 # # 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 3H4 CAH OAG SING N N 1 3H4 OAG CAB SING N N 2 3H4 CAA CAB DOUB N N 3 3H4 CAA CAF SING N N 4 3H4 CAB CAC SING N N 5 3H4 CAF CAE SING N N 6 3H4 CAC OAI DOUB N N 7 3H4 CAC OAD SING N N 8 3H4 CBA CB SING N N 9 3H4 CAE OAD SING N N 10 3H4 CAE CAJ SING N N 11 3H4 CG1 CB SING N N 12 3H4 CB CG2 SING N N 13 3H4 CB CA SING N N 14 3H4 CAN CAP DOUB N Z 15 3H4 CAN CAM SING N N 16 3H4 CAP CAQ SING N N 17 3H4 CAL CAJ SING N N 18 3H4 CAL CAM DOUB N E 19 3H4 OAU CAS DOUB N N 20 3H4 CAJ CAK SING N N 21 3H4 CAM CAO SING N N 22 3H4 CAS N SING N N 23 3H4 CAS CAR SING N N 24 3H4 CAQ CAR DOUB N Z 25 3H4 N CA SING N N 26 3H4 CA C SING N N 27 3H4 C O DOUB N N 28 3H4 C NBB SING N N 29 3H4 NBB CBC SING N N 30 3H4 CBC CBE DOUB N Z 31 3H4 CBF CBE SING N N 32 3H4 CBF CBG SING N N 33 3H4 CBI CBG SING N N 34 3H4 CBI CBJ SING N N 35 3H4 CBL CBK SING N N 36 3H4 CBG OBH SING N N 37 3H4 OBH CBM SING N N 38 3H4 CBJ CBK DOUB N Z 39 3H4 CBM NBN SING N N 40 3H4 CBM OBO DOUB N N 41 3H4 CAF H1 SING N N 42 3H4 CAF H2 SING N N 43 3H4 CAA H3 SING N N 44 3H4 CAH H4 SING N N 45 3H4 CAH H5 SING N N 46 3H4 CAH H6 SING N N 47 3H4 CAE H7 SING N N 48 3H4 CAJ H8 SING N N 49 3H4 CAK H9 SING N N 50 3H4 CAK H10 SING N N 51 3H4 CAK H11 SING N N 52 3H4 CAL H12 SING N N 53 3H4 CAO H13 SING N N 54 3H4 CAO H14 SING N N 55 3H4 CAO H15 SING N N 56 3H4 CAN H16 SING N N 57 3H4 CAP H17 SING N N 58 3H4 CAQ H18 SING N N 59 3H4 CAR H19 SING N N 60 3H4 N H20 SING N N 61 3H4 CA H21 SING N N 62 3H4 CG1 H22 SING N N 63 3H4 CG1 H23 SING N N 64 3H4 CG1 H24 SING N N 65 3H4 CBA H25 SING N N 66 3H4 CBA H26 SING N N 67 3H4 CBA H27 SING N N 68 3H4 CG2 H28 SING N N 69 3H4 CG2 H29 SING N N 70 3H4 CG2 H30 SING N N 71 3H4 CBC H31 SING N N 72 3H4 CBE H32 SING N N 73 3H4 CBF H34 SING N N 74 3H4 CBF H35 SING N N 75 3H4 CBG H36 SING N N 76 3H4 NBN H37 SING N N 77 3H4 NBN H38 SING N N 78 3H4 CBI H39 SING N N 79 3H4 CBI H40 SING N N 80 3H4 CBJ H41 SING N N 81 3H4 CBK H42 SING N N 82 3H4 CBL H43 SING N N 83 3H4 CBL H44 SING N N 84 3H4 CBL H45 SING N N 85 3H4 NBB H46 SING N N 86 # # 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 3H4 SMILES ACDLabs 12.01 "O=C(OC(C\C=C/C)C/C=C\NC(=O)C(NC(=O)\C=C/C=C\C(=C\C(C)C1OC(=O)C(OC)=CC1)C)C(C)(C)C)N" 3H4 InChI InChI 1.03 "InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1" 3H4 InChIKey InChI 1.03 IEKGSKLKBICCHQ-BDOJOPHNSA-N 3H4 SMILES_CANONICAL CACTVS 3.385 "COC1=CC[C@H](OC1=O)[C@@H](C)\C=C(C)\C=C/C=C\C(=O)N[C@H](C(=O)N\C=C/C[C@H](C\C=C/C)OC(N)=O)C(C)(C)C" 3H4 SMILES CACTVS 3.385 "COC1=CC[CH](OC1=O)[CH](C)C=C(C)C=CC=CC(=O)N[CH](C(=O)NC=CC[CH](CC=CC)OC(N)=O)C(C)(C)C" 3H4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C=C\C[C@@H](C/C=C\NC(=O)[C@H](C(C)(C)C)NC(=O)/C=C\C=C/C(=C/[C@H](C)[C@@H]1CC=C(C(=O)O1)OC)/C)OC(=O)N" 3H4 SMILES "OpenEye OEToolkits" 1.9.2 "CC=CCC(CC=CNC(=O)C(C(C)(C)C)NC(=O)C=CC=CC(=CC(C)C1CC=C(C(=O)O1)OC)C)OC(=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 3H4 "SYSTEMATIC NAME" ACDLabs 12.01 "(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate" 3H4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]octa-1,6-dien-4-yl] 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 3H4 "Create component" 2014-08-19 EBI 3H4 "Initial release" 2014-09-03 RCSB 3H4 "Modify descriptor" 2014-09-05 RCSB 3H4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3H4 _pdbx_chem_comp_synonyms.name PM060184 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##