data_CV5 # _chem_comp.id CV5 _chem_comp.name "(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-06 _chem_comp.pdbx_modified_date 2020-04-03 _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 528.599 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV5 _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 6F6V _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 CV5 C4 C1 C 0 1 Y N N 41.376 -4.906 27.559 6.353 -0.164 1.599 C4 CV5 1 CV5 C5 C2 C 0 1 Y N N 42.594 -4.224 27.713 5.010 0.012 1.921 C5 CV5 2 CV5 C6 C3 C 0 1 Y N N 42.621 -6.930 27.316 6.078 1.220 -0.340 C6 CV5 3 CV5 C11 C4 C 0 1 Y N N 43.833 -6.220 27.504 4.709 1.388 -0.014 C11 CV5 4 CV5 C7 C5 C 0 1 Y N N 42.647 -8.328 27.097 6.594 1.842 -1.489 C7 CV5 5 CV5 C8 C6 C 0 1 Y N N 43.815 -9.034 27.081 5.777 2.603 -2.267 C8 CV5 6 CV5 C9 C7 C 0 1 Y N N 44.997 -8.363 27.309 4.433 2.778 -1.941 C9 CV5 7 CV5 C10 C8 C 0 1 Y N N 45.027 -6.972 27.496 3.896 2.182 -0.841 C10 CV5 8 CV5 C12 C9 C 0 1 Y N N 43.803 -4.764 27.678 4.194 0.771 1.138 C12 CV5 9 CV5 C13 C10 C 0 1 N N N 45.025 -4.059 27.764 2.743 0.947 1.507 C13 CV5 10 CV5 C3 C11 C 0 1 Y N N 41.394 -6.264 27.316 6.892 0.424 0.490 C3 CV5 11 CV5 C1 C12 C 0 1 N N N 39.068 -6.369 27.128 8.968 -0.570 1.083 C1 CV5 12 CV5 O2 O1 O 0 1 N N N 40.304 -6.978 27.127 8.207 0.251 0.195 O2 CV5 13 CV5 N14 N1 N 0 1 N N N 45.511 -3.495 26.384 1.919 0.039 0.698 N14 CV5 14 CV5 C15 C13 C 0 1 N N N 44.677 -2.351 25.916 0.486 0.346 0.855 C15 CV5 15 CV5 C16 C14 C 0 1 Y N N 45.177 -1.890 24.535 -0.301 -0.689 0.100 C16 CV5 16 CV5 C17 C15 C 0 1 N N N 45.800 -4.544 25.362 2.208 -1.365 1.023 C17 CV5 17 CV5 C18 C16 C 0 1 N N N 46.525 -3.956 24.176 1.644 -2.279 -0.074 C18 CV5 18 CV5 C19 C17 C 0 1 Y N N 46.004 -2.677 23.813 0.214 -1.872 -0.324 C19 CV5 19 CV5 N20 N2 N 0 1 Y N N 46.166 -1.934 22.641 -0.766 -2.529 -0.959 N20 CV5 20 CV5 C21 C18 C 0 1 N N N 47.087 -2.376 21.534 -0.630 -3.852 -1.574 C21 CV5 21 CV5 C22 C19 C 0 1 N N N 48.187 -1.447 21.416 -0.973 -4.931 -0.545 C22 CV5 22 CV5 O23 O2 O 0 1 N N N 49.024 -1.670 22.498 -0.840 -6.221 -1.146 O23 CV5 23 CV5 N24 N3 N 0 1 Y N N 45.528 -0.824 22.639 -1.847 -1.827 -0.947 N24 CV5 24 CV5 C25 C20 C 0 1 Y N N 44.893 -0.742 23.832 -1.641 -0.683 -0.315 C25 CV5 25 CV5 C26 C21 C 0 1 N N N 44.107 0.310 24.193 -2.629 0.391 -0.089 C26 CV5 26 CV5 O27 O3 O 0 1 N N N 43.420 0.403 25.248 -2.307 1.398 0.512 O27 CV5 27 CV5 N28 N4 N 0 1 N N N 44.002 1.395 23.326 -3.889 0.256 -0.550 N28 CV5 28 CV5 C29 C22 C 0 1 N N S 43.077 2.512 23.408 -4.897 1.270 -0.234 C29 CV5 29 CV5 C30 C23 C 0 1 N N N 43.822 3.830 22.996 -6.035 1.194 -1.255 C30 CV5 30 CV5 C37 C24 C 0 1 N N N 45.035 4.151 23.828 -5.514 1.577 -2.616 C37 CV5 31 CV5 O39 O4 O 0 1 N N N 46.088 4.347 23.206 -4.380 1.977 -2.739 O39 CV5 32 CV5 O38 O5 O 0 1 N N N 44.888 4.181 25.049 -6.310 1.475 -3.692 O38 CV5 33 CV5 C31 C25 C 0 1 Y N N 41.844 2.296 22.654 -5.445 1.021 1.148 C31 CV5 34 CV5 C32 C26 C 0 1 Y N N 40.946 3.301 22.385 -5.701 2.086 1.992 C32 CV5 35 CV5 C33 C27 C 0 1 Y N N 39.771 3.115 21.687 -6.203 1.857 3.260 C33 CV5 36 CV5 C34 C28 C 0 1 Y N N 39.482 1.823 21.177 -6.449 0.565 3.683 C34 CV5 37 CV5 C35 C29 C 0 1 Y N N 40.330 0.801 21.456 -6.194 -0.500 2.839 C35 CV5 38 CV5 C36 C30 C 0 1 Y N N 41.541 1.024 22.147 -5.697 -0.271 1.569 C36 CV5 39 CV5 H1 H1 H 0 1 N N N 40.438 -4.375 27.630 6.978 -0.771 2.237 H1 CV5 40 CV5 H2 H2 H 0 1 N N N 42.540 -3.158 27.875 4.610 -0.460 2.806 H2 CV5 41 CV5 H3 H3 H 0 1 N N N 41.716 -8.851 26.938 7.633 1.716 -1.754 H3 CV5 42 CV5 H4 H4 H 0 1 N N N 43.813 -10.098 26.893 6.176 3.080 -3.150 H4 CV5 43 CV5 H5 H5 H 0 1 N N N 45.922 -8.920 27.345 3.807 3.388 -2.575 H5 CV5 44 CV5 H6 H6 H 0 1 N N N 45.974 -6.472 27.635 2.853 2.326 -0.601 H6 CV5 45 CV5 H7 H7 H 0 1 N N N 45.795 -4.741 28.154 2.606 0.718 2.564 H7 CV5 46 CV5 H8 H8 H 0 1 N N N 44.895 -3.217 28.460 2.443 1.977 1.316 H8 CV5 47 CV5 H9 H9 H 0 1 N N N 38.287 -7.124 26.956 8.947 -0.139 2.084 H9 CV5 48 CV5 H10 H10 H 0 1 N N N 38.900 -5.883 28.100 8.540 -1.572 1.109 H10 CV5 49 CV5 H11 H11 H 0 1 N N N 39.031 -5.614 26.329 9.999 -0.624 0.733 H11 CV5 50 CV5 H13 H13 H 0 1 N N N 44.757 -1.520 26.632 0.216 0.315 1.911 H13 CV5 51 CV5 H14 H14 H 0 1 N N N 43.627 -2.669 25.839 0.275 1.336 0.451 H14 CV5 52 CV5 H15 H15 H 0 1 N N N 44.852 -4.986 25.022 3.286 -1.506 1.095 H15 CV5 53 CV5 H16 H16 H 0 1 N N N 46.427 -5.326 25.816 1.745 -1.618 1.978 H16 CV5 54 CV5 H17 H17 H 0 1 N N N 46.419 -4.639 23.320 2.227 -2.162 -0.988 H17 CV5 55 CV5 H18 H18 H 0 1 N N N 47.590 -3.847 24.429 1.681 -3.318 0.256 H18 CV5 56 CV5 H19 H19 H 0 1 N N N 46.531 -2.406 20.586 -1.310 -3.929 -2.422 H19 CV5 57 CV5 H20 H20 H 0 1 N N N 47.478 -3.379 21.762 0.395 -3.989 -1.917 H20 CV5 58 CV5 H21 H21 H 0 1 N N N 48.730 -1.622 20.476 -0.293 -4.853 0.303 H21 CV5 59 CV5 H22 H22 H 0 1 N N N 47.812 -0.413 21.435 -1.998 -4.793 -0.202 H22 CV5 60 CV5 H23 H23 H 0 1 N N N 49.763 -1.075 22.455 -1.042 -6.955 -0.550 H23 CV5 61 CV5 H24 H24 H 0 1 N N N 44.639 1.406 22.555 -4.128 -0.514 -1.090 H24 CV5 62 CV5 H25 H25 H 0 1 N N N 42.799 2.635 24.465 -4.441 2.260 -0.271 H25 CV5 63 CV5 H26 H26 H 0 1 N N N 44.141 3.730 21.948 -6.425 0.177 -1.288 H26 CV5 64 CV5 H27 H27 H 0 1 N N N 43.114 4.667 23.085 -6.831 1.879 -0.964 H27 CV5 65 CV5 H28 H28 H 0 1 N N N 45.719 4.381 25.464 -5.932 1.733 -4.544 H28 CV5 66 CV5 H29 H29 H 0 1 N N N 41.174 4.295 22.741 -5.508 3.096 1.661 H29 CV5 67 CV5 H30 H30 H 0 1 N N N 39.086 3.935 21.532 -6.402 2.689 3.919 H30 CV5 68 CV5 H31 H31 H 0 1 N N N 38.601 1.655 20.576 -6.837 0.386 4.675 H31 CV5 69 CV5 H32 H32 H 0 1 N N N 40.074 -0.201 21.144 -6.386 -1.510 3.169 H32 CV5 70 CV5 H33 H33 H 0 1 N N N 42.238 0.211 22.286 -5.498 -1.102 0.909 H33 CV5 71 # # 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 CV5 C34 C35 DOUB Y N 1 CV5 C34 C33 SING Y N 2 CV5 C22 C21 SING N N 3 CV5 C22 O23 SING N N 4 CV5 C35 C36 SING Y N 5 CV5 C21 N20 SING N N 6 CV5 C33 C32 DOUB Y N 7 CV5 C36 C31 DOUB Y N 8 CV5 C32 C31 SING Y N 9 CV5 N24 N20 SING Y N 10 CV5 N24 C25 DOUB Y N 11 CV5 N20 C19 SING Y N 12 CV5 C31 C29 SING N N 13 CV5 C30 C29 SING N N 14 CV5 C30 C37 SING N N 15 CV5 O39 C37 DOUB N N 16 CV5 N28 C29 SING N N 17 CV5 N28 C26 SING N N 18 CV5 C19 C18 SING N N 19 CV5 C19 C16 DOUB Y N 20 CV5 C37 O38 SING N N 21 CV5 C25 C26 SING N N 22 CV5 C25 C16 SING Y N 23 CV5 C18 C17 SING N N 24 CV5 C26 O27 DOUB N N 25 CV5 C16 C15 SING N N 26 CV5 C17 N14 SING N N 27 CV5 C15 N14 SING N N 28 CV5 N14 C13 SING N N 29 CV5 C8 C7 DOUB Y N 30 CV5 C8 C9 SING Y N 31 CV5 C7 C6 SING Y N 32 CV5 O2 C1 SING N N 33 CV5 O2 C3 SING N N 34 CV5 C9 C10 DOUB Y N 35 CV5 C6 C3 DOUB Y N 36 CV5 C6 C11 SING Y N 37 CV5 C3 C4 SING Y N 38 CV5 C10 C11 SING Y N 39 CV5 C11 C12 DOUB Y N 40 CV5 C4 C5 DOUB Y N 41 CV5 C12 C5 SING Y N 42 CV5 C12 C13 SING N N 43 CV5 C4 H1 SING N N 44 CV5 C5 H2 SING N N 45 CV5 C7 H3 SING N N 46 CV5 C8 H4 SING N N 47 CV5 C9 H5 SING N N 48 CV5 C10 H6 SING N N 49 CV5 C13 H7 SING N N 50 CV5 C13 H8 SING N N 51 CV5 C1 H9 SING N N 52 CV5 C1 H10 SING N N 53 CV5 C1 H11 SING N N 54 CV5 C15 H13 SING N N 55 CV5 C15 H14 SING N N 56 CV5 C17 H15 SING N N 57 CV5 C17 H16 SING N N 58 CV5 C18 H17 SING N N 59 CV5 C18 H18 SING N N 60 CV5 C21 H19 SING N N 61 CV5 C21 H20 SING N N 62 CV5 C22 H21 SING N N 63 CV5 C22 H22 SING N N 64 CV5 O23 H23 SING N N 65 CV5 N28 H24 SING N N 66 CV5 C29 H25 SING N N 67 CV5 C30 H26 SING N N 68 CV5 C30 H27 SING N N 69 CV5 O38 H28 SING N N 70 CV5 C32 H29 SING N N 71 CV5 C33 H30 SING N N 72 CV5 C34 H31 SING N N 73 CV5 C35 H32 SING N N 74 CV5 C36 H33 SING N N 75 # # 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 CV5 InChI InChI 1.03 "InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1" CV5 InChIKey InChI 1.03 FEINFPMXJVPOSJ-VWLOTQADSA-N CV5 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15" CV5 SMILES CACTVS 3.385 "COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15" CV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)N[C@@H](CC(=O)O)c5ccccc5)C3" CV5 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3" # _pdbx_chem_comp_identifier.comp_id CV5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-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 CV5 "Create component" 2017-12-06 EBI CV5 "Initial release" 2020-04-08 RCSB ##