data_DV4 # _chem_comp.id DV4 _chem_comp.name "4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-08 _chem_comp.pdbx_modified_date 2018-02-23 _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 468.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DV4 _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 6BJY _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 DV4 C15 C1 C 0 1 Y N N -20.239 -57.918 37.185 0.827 2.795 0.005 C15 DV4 1 DV4 C20 C2 C 0 1 N N N -21.628 -61.734 39.628 -3.769 1.159 -0.009 C20 DV4 2 DV4 C21 C3 C 0 1 N N N -22.250 -62.882 38.858 -5.261 1.496 -0.034 C21 DV4 3 DV4 C22 C4 C 0 1 N N N -23.340 -62.271 38.007 -6.064 0.221 -0.014 C22 DV4 4 DV4 C26 C5 C 0 1 Y N N -25.334 -60.783 36.173 -7.645 -2.232 0.025 C26 DV4 5 DV4 C01 C6 C 0 1 N N N -15.429 -61.746 29.052 5.851 -6.045 -0.012 C01 DV4 6 DV4 C02 C7 C 0 1 N N N -16.318 -60.925 29.966 5.719 -4.544 0.004 C02 DV4 7 DV4 C05 C8 C 0 1 Y N N -18.067 -59.134 30.330 6.698 -2.368 -0.053 C05 DV4 8 DV4 C06 C9 C 0 1 Y N N -17.713 -58.079 31.154 5.500 -1.644 0.038 C06 DV4 9 DV4 C07 C10 C 0 1 Y N N -18.849 -57.675 31.839 5.833 -0.306 0.025 C07 DV4 10 DV4 C08 C11 C 0 1 N N N -18.902 -56.486 32.808 4.897 0.820 0.102 C08 DV4 11 DV4 C11 C12 C 0 1 Y N N -19.352 -57.100 35.411 2.673 1.672 0.057 C11 DV4 12 DV4 C12 C13 C 0 1 Y N N -18.429 -57.882 36.037 3.012 2.990 0.026 C12 DV4 13 DV4 C14 C14 C 0 1 N N N -18.300 -59.299 37.997 1.722 5.158 -0.040 C14 DV4 14 DV4 C16 C15 C 0 1 N N N -21.335 -58.155 38.230 -0.609 3.119 -0.019 C16 DV4 15 DV4 C19 C16 C 0 1 N N N -21.091 -60.669 38.674 -2.953 2.453 -0.030 C19 DV4 16 DV4 C25 C17 C 0 1 Y N N -24.056 -61.171 35.822 -8.161 -0.917 -0.011 C25 DV4 17 DV4 C27 C18 C 0 1 Y N N -25.895 -60.177 35.072 -8.695 -3.079 0.028 C27 DV4 18 DV4 C29 C19 C 0 1 N N N -25.251 -59.641 32.787 -11.203 -2.882 -0.005 C29 DV4 19 DV4 C30 C20 C 0 1 Y N N -23.906 -60.762 34.517 -9.511 -1.015 -0.025 C30 DV4 20 DV4 C33 C21 C 0 1 N N N -21.207 -58.292 31.821 7.977 1.025 -0.118 C33 DV4 21 DV4 C34 C22 C 0 1 Y N N -19.421 -59.293 30.521 7.719 -1.474 -0.119 C34 DV4 22 DV4 N04 N1 N 0 1 N N N -17.212 -59.911 29.446 6.820 -3.770 -0.068 N04 DV4 23 DV4 N10 N2 N 0 1 N N N -19.120 -56.276 34.239 3.568 0.593 0.094 N10 DV4 24 DV4 N13 N3 N 0 1 Y N N -19.003 -58.384 37.107 1.851 3.700 -0.004 N13 DV4 25 DV4 N18 N4 N 0 1 N N N -21.727 -59.390 38.894 -1.524 2.130 -0.006 N18 DV4 26 DV4 N24 N5 N 0 1 N N N -23.054 -61.813 36.659 -7.411 0.273 -0.030 N24 DV4 27 DV4 N28 N6 N 0 1 Y N N -25.016 -60.184 34.103 -9.841 -2.342 -0.001 N28 DV4 28 DV4 N31 N7 N 0 1 Y N N -20.425 -57.106 36.171 1.342 1.583 0.045 N31 DV4 29 DV4 N32 N8 N 0 1 Y N N -19.845 -58.407 31.396 7.203 -0.218 -0.072 N32 DV4 30 DV4 O03 O1 O 0 1 N N N -16.269 -61.134 31.118 4.622 -4.032 0.082 O03 DV4 31 DV4 O09 O2 O 0 1 N N N -18.738 -55.460 32.264 5.319 1.959 0.173 O09 DV4 32 DV4 O17 O3 O 0 1 N N N -21.952 -57.209 38.535 -0.970 4.281 -0.049 O17 DV4 33 DV4 O23 O4 O 0 1 N N N -24.394 -62.148 38.503 -5.499 -0.852 0.018 O23 DV4 34 DV4 H202 H1 H 0 0 N N N -20.800 -62.118 40.242 -3.538 0.598 0.897 H202 DV4 35 DV4 H201 H2 H 0 0 N N N -22.390 -61.283 40.280 -3.518 0.557 -0.883 H201 DV4 36 DV4 H212 H3 H 0 0 N N N -22.676 -63.621 39.552 -5.512 2.098 0.840 H212 DV4 37 DV4 H211 H4 H 0 0 N N N -21.496 -63.368 38.222 -5.492 2.056 -0.940 H211 DV4 38 DV4 H261 H5 H 0 0 N N N -25.806 -60.928 37.134 -6.602 -2.508 0.043 H261 DV4 39 DV4 H011 H6 H 0 0 N N N -14.840 -62.455 29.652 5.812 -6.402 -1.041 H011 DV4 40 DV4 H013 H7 H 0 0 N N N -16.053 -62.302 28.337 6.802 -6.331 0.437 H013 DV4 41 DV4 H012 H8 H 0 0 N N N -14.750 -61.077 28.503 5.033 -6.487 0.557 H012 DV4 42 DV4 H061 H9 H 0 0 N N N -16.727 -57.647 31.247 4.504 -2.057 0.106 H061 DV4 43 DV4 H121 H10 H 0 0 N N N -17.413 -58.057 35.714 4.013 3.396 0.027 H121 DV4 44 DV4 H142 H11 H 0 0 N N N -18.965 -59.592 38.822 1.703 5.496 -1.076 H142 DV4 45 DV4 H141 H12 H 0 0 N N N -17.995 -60.195 37.436 0.798 5.454 0.456 H141 DV4 46 DV4 H143 H13 H 0 0 N N N -17.408 -58.801 38.405 2.571 5.611 0.473 H143 DV4 47 DV4 H191 H14 H 0 0 N N N -21.280 -60.989 37.639 -3.184 3.013 -0.936 H191 DV4 48 DV4 H192 H15 H 0 0 N N N -20.008 -60.561 38.832 -3.204 3.054 0.844 H192 DV4 49 DV4 H271 H16 H 0 0 N N N -26.892 -59.765 35.017 -8.637 -4.157 0.048 H271 DV4 50 DV4 H293 H17 H 0 0 N N N -26.268 -59.225 32.738 -11.529 -3.038 -1.033 H293 DV4 51 DV4 H292 H18 H 0 0 N N N -24.519 -58.846 32.583 -11.218 -3.833 0.529 H292 DV4 52 DV4 H291 H19 H 0 0 N N N -25.145 -60.439 32.037 -11.875 -2.179 0.487 H291 DV4 53 DV4 H301 H20 H 0 0 N N N -23.014 -60.894 33.922 -10.206 -0.189 -0.052 H301 DV4 54 DV4 H331 H21 H 0 0 N N N -21.295 -57.477 32.554 8.018 1.390 -1.144 H331 DV4 55 DV4 H333 H22 H 0 0 N N N -21.845 -58.074 30.952 7.501 1.773 0.516 H333 DV4 56 DV4 H332 H23 H 0 0 N N N -21.528 -59.237 32.283 8.989 0.836 0.241 H332 DV4 57 DV4 H341 H24 H 0 0 N N N -20.039 -60.030 30.029 8.767 -1.721 -0.195 H341 DV4 58 DV4 H041 H25 H 0 0 N N N -17.242 -59.742 28.461 7.698 -4.179 -0.130 H041 DV4 59 DV4 H101 H26 H 0 0 N N N -19.105 -55.304 34.472 3.231 -0.317 0.113 H101 DV4 60 DV4 H181 H27 H 0 0 N N N -22.486 -59.351 39.544 -1.237 1.204 0.019 H181 DV4 61 DV4 H241 H28 H 0 0 N N N -22.133 -61.944 36.292 -7.863 1.131 -0.055 H241 DV4 62 # 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 DV4 C01 C02 SING N N 1 DV4 N04 C02 SING N N 2 DV4 N04 C05 SING N N 3 DV4 C02 O03 DOUB N N 4 DV4 C05 C34 DOUB Y N 5 DV4 C05 C06 SING Y N 6 DV4 C34 N32 SING Y N 7 DV4 C06 C07 DOUB Y N 8 DV4 N32 C33 SING N N 9 DV4 N32 C07 SING Y N 10 DV4 C07 C08 SING N N 11 DV4 O09 C08 DOUB N N 12 DV4 C29 N28 SING N N 13 DV4 C08 N10 SING N N 14 DV4 N28 C30 SING Y N 15 DV4 N28 C27 SING Y N 16 DV4 N10 C11 SING N N 17 DV4 C30 C25 DOUB Y N 18 DV4 C27 C26 DOUB Y N 19 DV4 C11 C12 DOUB Y N 20 DV4 C11 N31 SING Y N 21 DV4 C25 C26 SING Y N 22 DV4 C25 N24 SING N N 23 DV4 C12 N13 SING Y N 24 DV4 N31 C15 DOUB Y N 25 DV4 N24 C22 SING N N 26 DV4 N13 C15 SING Y N 27 DV4 N13 C14 SING N N 28 DV4 C15 C16 SING N N 29 DV4 C22 O23 DOUB N N 30 DV4 C22 C21 SING N N 31 DV4 C16 O17 DOUB N N 32 DV4 C16 N18 SING N N 33 DV4 C19 N18 SING N N 34 DV4 C19 C20 SING N N 35 DV4 C21 C20 SING N N 36 DV4 C20 H202 SING N N 37 DV4 C20 H201 SING N N 38 DV4 C21 H212 SING N N 39 DV4 C21 H211 SING N N 40 DV4 C26 H261 SING N N 41 DV4 C01 H011 SING N N 42 DV4 C01 H013 SING N N 43 DV4 C01 H012 SING N N 44 DV4 C06 H061 SING N N 45 DV4 C12 H121 SING N N 46 DV4 C14 H142 SING N N 47 DV4 C14 H141 SING N N 48 DV4 C14 H143 SING N N 49 DV4 C19 H191 SING N N 50 DV4 C19 H192 SING N N 51 DV4 C27 H271 SING N N 52 DV4 C29 H293 SING N N 53 DV4 C29 H292 SING N N 54 DV4 C29 H291 SING N N 55 DV4 C30 H301 SING N N 56 DV4 C33 H331 SING N N 57 DV4 C33 H333 SING N N 58 DV4 C33 H332 SING N N 59 DV4 C34 H341 SING N N 60 DV4 N04 H041 SING N N 61 DV4 N10 H101 SING N N 62 DV4 N18 H181 SING N N 63 DV4 N24 H241 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 DV4 SMILES ACDLabs 12.01 "c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC(c3cc(cn3C)NC(C)=O)=O)C" DV4 InChI InChI 1.03 "InChI=1S/C22H28N8O4/c1-14(31)24-16-10-17(29(3)12-16)21(33)27-18-13-30(4)20(26-18)22(34)23-8-5-6-19(32)25-15-7-9-28(2)11-15/h7,9-13H,5-6,8H2,1-4H3,(H,23,34)(H,24,31)(H,25,32)(H,27,33)" DV4 InChIKey InChI 1.03 LQGDWGRHWDPWIC-UHFFFAOYSA-N DV4 SMILES_CANONICAL CACTVS 3.385 "Cn1ccc(NC(=O)CCCNC(=O)c2nc(NC(=O)c3cc(NC(C)=O)cn3C)cn2C)c1" DV4 SMILES CACTVS 3.385 "Cn1ccc(NC(=O)CCCNC(=O)c2nc(NC(=O)c3cc(NC(C)=O)cn3C)cn2C)c1" DV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(n(c1)C)C(=O)Nc2cn(c(n2)C(=O)NCCCC(=O)Nc3ccn(c3)C)C" DV4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(n(c1)C)C(=O)Nc2cn(c(n2)C(=O)NCCCC(=O)Nc3ccn(c3)C)C" # 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 DV4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide" DV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(4-acetamido-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-~{N}-[4-[(1-methylpyrrol-3-yl)amino]-4-oxidanylidene-butyl]imidazole-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 DV4 "Create component" 2017-11-08 RCSB DV4 "Initial release" 2018-02-28 RCSB #