data_5MV # _chem_comp.id 5MV _chem_comp.name "3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H27 Cl2 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-23 _chem_comp.pdbx_modified_date 2016-04-15 _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 588.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5MV _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 5EE7 _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 5MV N1 N1 N 0 1 Y N N -32.096 1.701 -39.694 0.096 -1.099 -1.120 N1 5MV 1 5MV N3 N2 N 0 1 N N N -27.273 5.945 -34.675 -5.476 2.468 0.233 N3 5MV 2 5MV C4 C1 C 0 1 Y N N -37.078 1.760 -40.982 -0.802 -5.939 0.352 C4 5MV 3 5MV C5 C2 C 0 1 Y N N -36.927 1.228 -39.691 -1.602 -5.001 -0.278 C5 5MV 4 5MV C6 C3 C 0 1 Y N N -35.638 1.001 -39.178 -1.102 -3.745 -0.566 C6 5MV 5 5MV C7 C4 C 0 1 Y N N -33.175 1.035 -39.327 0.750 -2.076 -0.528 C7 5MV 6 5MV C8 C5 C 0 1 Y N N -32.877 0.116 -38.288 2.049 -1.625 -0.236 C8 5MV 7 5MV C10 C6 C 0 1 Y N N -30.452 -1.140 -34.705 4.648 2.344 -1.459 C10 5MV 8 5MV C13 C7 C 0 1 Y N N -29.534 -1.157 -37.379 4.248 0.334 0.457 C13 5MV 9 5MV C15 C8 C 0 1 Y N N -29.271 -1.818 -35.023 5.582 2.175 -0.420 C15 5MV 10 5MV C17 C9 C 0 1 Y N N -27.360 -3.173 -34.313 7.610 2.809 0.702 C17 5MV 11 5MV C20 C10 C 0 1 N N S -29.743 1.791 -39.104 0.615 1.301 -1.822 C20 5MV 12 5MV C21 C11 C 0 1 Y N N -28.907 4.736 -35.980 -3.076 2.709 -0.185 C21 5MV 13 5MV C22 C12 C 0 1 Y N N -27.872 4.011 -36.595 -1.910 3.461 -0.034 C22 5MV 14 5MV C24 C13 C 0 1 Y N N -29.485 2.839 -38.011 -0.686 1.797 -1.246 C24 5MV 15 5MV C26 C14 C 0 1 Y N N -30.242 4.514 -36.376 -3.031 1.493 -0.869 C26 5MV 16 5MV C28 C15 C 0 1 N N N -28.570 5.725 -34.916 -4.352 3.196 0.381 C28 5MV 17 5MV C1 C16 C 0 1 Y N N -34.486 1.292 -39.941 0.209 -3.424 -0.221 C1 5MV 18 5MV C2 C17 C 0 1 Y N N -34.647 1.836 -41.240 1.010 -4.371 0.412 C2 5MV 19 5MV C3 C18 C 0 1 Y N N -35.940 2.062 -41.753 0.500 -5.622 0.701 C3 5MV 20 5MV CL1 CL1 CL 0 0 N N N -36.138 2.713 -43.333 1.497 -6.804 1.490 CL1 5MV 21 5MV CL2 CL2 CL 0 0 N N N -38.317 0.857 -38.742 -3.235 -5.403 -0.707 CL2 5MV 22 5MV C9 C19 C 0 1 Y N N -31.541 0.252 -38.052 2.151 -0.338 -0.676 C9 5MV 23 5MV C11 C20 C 0 1 Y N N -31.156 -0.482 -35.717 3.557 1.539 -1.528 C11 5MV 24 5MV C12 C21 C 0 1 Y N N -30.729 -0.473 -37.062 3.345 0.529 -0.574 C12 5MV 25 5MV C14 C22 C 0 1 Y N N -28.810 -1.827 -36.361 5.380 1.159 0.549 C14 5MV 26 5MV C16 C23 C 0 1 Y N N -28.557 -2.482 -34.008 6.715 2.999 -0.326 C16 5MV 27 5MV C18 C24 C 0 1 Y N N -26.904 -3.181 -35.645 7.406 1.802 1.650 C18 5MV 28 5MV C19 C25 C 0 1 Y N N -27.620 -2.517 -36.657 6.318 0.990 1.583 C19 5MV 29 5MV C25 C26 C 0 1 Y N N -30.525 3.569 -37.382 -1.837 1.044 -1.395 C25 5MV 30 5MV N2 N3 N 0 1 Y N N -31.082 1.229 -38.932 0.951 0.005 -1.226 N2 5MV 31 5MV O1 O1 O 0 1 N N N -26.608 -3.845 -33.373 8.708 3.605 0.793 O1 5MV 32 5MV C27 C27 C 0 1 N N N -26.641 -3.360 -32.037 9.599 3.359 1.883 C27 5MV 33 5MV O2 O2 O 0 1 N N N -29.478 6.285 -34.312 -4.387 4.254 0.979 O2 5MV 34 5MV C29 C28 C 0 1 N N N -26.809 6.877 -33.658 -6.741 2.951 0.793 C29 5MV 35 5MV C30 C29 C 0 1 N N N -27.169 6.413 -32.238 -7.852 1.944 0.487 C30 5MV 36 5MV C31 C30 C 0 1 N N N -26.639 7.385 -31.195 -9.152 2.441 1.064 C31 5MV 37 5MV O3 O3 O 0 1 N N N -27.442 7.822 -30.346 -10.272 1.716 0.916 O3 5MV 38 5MV O4 O4 O 0 1 N N N -25.423 7.686 -31.250 -9.187 3.492 1.659 O4 5MV 39 5MV C32 C31 C 0 1 N N N -29.579 2.389 -40.514 0.474 1.143 -3.338 C32 5MV 40 5MV C23 C32 C 0 1 Y N N -28.159 3.071 -37.596 -0.722 3.001 -0.564 C23 5MV 41 5MV H1 H1 H 0 1 N N N -26.594 5.449 -35.216 -5.448 1.625 -0.245 H1 5MV 42 5MV H2 H2 H 0 1 N N N -38.065 1.937 -41.382 -1.196 -6.919 0.575 H2 5MV 43 5MV H3 H3 H 0 1 N N N -35.527 0.597 -38.183 -1.727 -3.014 -1.058 H3 5MV 44 5MV H4 H4 H 0 1 N N N -33.564 -0.551 -37.789 2.826 -2.196 0.249 H4 5MV 45 5MV H5 H5 H 0 1 N N N -30.816 -1.125 -33.688 4.798 3.116 -2.199 H5 5MV 46 5MV H6 H6 H 0 1 N N N -29.172 -1.169 -38.397 4.083 -0.446 1.185 H6 5MV 47 5MV H7 H7 H 0 1 N N N -29.000 0.988 -38.987 1.406 2.017 -1.604 H7 5MV 48 5MV H8 H8 H 0 1 N N N -26.848 4.179 -36.295 -1.937 4.401 0.497 H8 5MV 49 5MV H9 H9 H 0 1 N N N -31.045 5.066 -35.910 -3.929 0.904 -0.985 H9 5MV 50 5MV H10 H10 H 0 1 N N N -33.779 2.077 -41.836 2.027 -4.127 0.680 H10 5MV 51 5MV H11 H11 H 0 1 N N N -32.065 0.041 -35.459 2.842 1.678 -2.325 H11 5MV 52 5MV H12 H12 H 0 1 N N N -28.924 -2.464 -32.992 6.884 3.777 -1.056 H12 5MV 53 5MV H13 H13 H 0 1 N N N -25.992 -3.704 -35.893 8.121 1.669 2.449 H13 5MV 54 5MV H14 H14 H 0 1 N N N -27.253 -2.537 -37.672 6.174 0.216 2.322 H14 5MV 55 5MV H15 H15 H 0 1 N N N -31.549 3.398 -37.678 -1.802 0.106 -1.928 H15 5MV 56 5MV H16 H16 H 0 1 N N N -25.999 -3.989 -31.402 9.066 3.485 2.825 H16 5MV 57 5MV H17 H17 H 0 1 N N N -26.275 -2.323 -32.014 9.982 2.340 1.816 H17 5MV 58 5MV H18 H18 H 0 1 N N N -27.674 -3.393 -31.661 10.431 4.062 1.838 H18 5MV 59 5MV H19 H19 H 0 1 N N N -25.715 6.969 -33.734 -6.640 3.063 1.873 H19 5MV 60 5MV H20 H20 H 0 1 N N N -27.273 7.858 -33.838 -6.991 3.914 0.350 H20 5MV 61 5MV H21 H21 H 0 1 N N N -28.263 6.350 -32.147 -7.952 1.832 -0.593 H21 5MV 62 5MV H22 H22 H 0 1 N N N -26.728 5.421 -32.061 -7.602 0.981 0.931 H22 5MV 63 5MV H23 H23 H 0 1 N N N -26.989 8.412 -29.755 -11.082 2.075 1.304 H23 5MV 64 5MV H24 H24 H 0 1 N N N -28.566 2.805 -40.621 0.224 2.107 -3.782 H24 5MV 65 5MV H25 H25 H 0 1 N N N -29.733 1.601 -41.266 1.415 0.784 -3.755 H25 5MV 66 5MV H26 H26 H 0 1 N N N -30.321 3.187 -40.662 -0.318 0.426 -3.556 H26 5MV 67 5MV H27 H27 H 0 1 N N N -27.353 2.518 -38.055 0.180 3.584 -0.452 H27 5MV 68 # 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 5MV CL1 C3 SING N N 1 5MV C3 C2 DOUB Y N 2 5MV C3 C4 SING Y N 3 5MV C2 C1 SING Y N 4 5MV C4 C5 DOUB Y N 5 5MV C32 C20 SING N N 6 5MV C1 C7 SING N N 7 5MV C1 C6 DOUB Y N 8 5MV N1 C7 DOUB Y N 9 5MV N1 N2 SING Y N 10 5MV C5 C6 SING Y N 11 5MV C5 CL2 SING N N 12 5MV C7 C8 SING Y N 13 5MV C20 N2 SING N N 14 5MV C20 C24 SING N N 15 5MV N2 C9 SING Y N 16 5MV C8 C9 DOUB Y N 17 5MV C9 C12 SING N N 18 5MV C24 C23 DOUB Y N 19 5MV C24 C25 SING Y N 20 5MV C23 C22 SING Y N 21 5MV C25 C26 DOUB Y N 22 5MV C13 C12 DOUB Y N 23 5MV C13 C14 SING Y N 24 5MV C12 C11 SING Y N 25 5MV C19 C14 DOUB Y N 26 5MV C19 C18 SING Y N 27 5MV C22 C21 DOUB Y N 28 5MV C26 C21 SING Y N 29 5MV C14 C15 SING Y N 30 5MV C21 C28 SING N N 31 5MV C11 C10 DOUB Y N 32 5MV C18 C17 DOUB Y N 33 5MV C15 C10 SING Y N 34 5MV C15 C16 DOUB Y N 35 5MV C28 N3 SING N N 36 5MV C28 O2 DOUB N N 37 5MV N3 C29 SING N N 38 5MV C17 C16 SING Y N 39 5MV C17 O1 SING N N 40 5MV C29 C30 SING N N 41 5MV O1 C27 SING N N 42 5MV C30 C31 SING N N 43 5MV O4 C31 DOUB N N 44 5MV C31 O3 SING N N 45 5MV N3 H1 SING N N 46 5MV C4 H2 SING N N 47 5MV C6 H3 SING N N 48 5MV C8 H4 SING N N 49 5MV C10 H5 SING N N 50 5MV C13 H6 SING N N 51 5MV C20 H7 SING N N 52 5MV C22 H8 SING N N 53 5MV C26 H9 SING N N 54 5MV C2 H10 SING N N 55 5MV C11 H11 SING N N 56 5MV C16 H12 SING N N 57 5MV C18 H13 SING N N 58 5MV C19 H14 SING N N 59 5MV C25 H15 SING N N 60 5MV C27 H16 SING N N 61 5MV C27 H17 SING N N 62 5MV C27 H18 SING N N 63 5MV C29 H19 SING N N 64 5MV C29 H20 SING N N 65 5MV C30 H21 SING N N 66 5MV C30 H22 SING N N 67 5MV O3 H23 SING N N 68 5MV C32 H24 SING N N 69 5MV C32 H25 SING N N 70 5MV C32 H26 SING N N 71 5MV C23 H27 SING N N 72 # 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 5MV InChI InChI 1.03 "InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1" 5MV InChIKey InChI 1.03 DNTVJEMGHBIUMW-IBGZPJMESA-N 5MV SMILES_CANONICAL CACTVS 3.385 "COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5" 5MV SMILES CACTVS 3.385 "COc1ccc2cc(ccc2c1)c3cc(nn3[CH](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5" 5MV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc(cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC" 5MV SMILES "OpenEye OEToolkits" 2.0.4 "CC(c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc(cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC" # 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 5MV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5MV "Create component" 2015-10-23 EBI 5MV "Initial release" 2016-04-20 RCSB #