data_KZZ # _chem_comp.id KZZ _chem_comp.name "1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H33 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-19 _chem_comp.pdbx_modified_date 2017-03-10 _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 519.637 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZZ _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 5MPU _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 KZZ CAA C1 C 0 1 N N N 2.761 33.005 14.396 -9.349 1.059 0.626 CAA KZZ 1 KZZ OAZ O1 O 0 1 N N N 2.888 33.253 15.797 -8.600 0.085 -0.105 OAZ KZZ 2 KZZ CBD C2 C 0 1 Y N N 3.861 32.657 16.482 -7.325 -0.144 0.302 CBD KZZ 3 KZZ CAK C3 C 0 1 Y N N 4.807 31.749 15.974 -6.810 0.537 1.369 CAK KZZ 4 KZZ CAJ C4 C 0 1 Y N N 5.755 31.208 16.872 -5.504 0.313 1.798 CAJ KZZ 5 KZZ CBK C5 C 0 1 Y N N 3.887 32.990 17.815 -6.525 -1.091 -0.370 CBK KZZ 6 KZZ CAP C6 C 0 1 Y N N 2.947 33.893 18.305 -7.018 -1.815 -1.467 CAP KZZ 7 KZZ CAG C7 C 0 1 Y N N 2.950 34.307 19.630 -6.216 -2.721 -2.092 CAG KZZ 8 KZZ CAF C8 C 0 1 Y N N 3.839 33.768 20.493 -4.911 -2.942 -1.659 CAF KZZ 9 KZZ CAO C9 C 0 1 Y N N 4.813 32.880 20.046 -4.399 -2.258 -0.599 CAO KZZ 10 KZZ CBJ C10 C 0 1 Y N N 4.847 32.477 18.700 -5.197 -1.315 0.070 CBJ KZZ 11 KZZ CBC C11 C 0 1 Y N N 5.800 31.556 18.234 -4.703 -0.589 1.168 CBC KZZ 12 KZZ CAV C12 C 0 1 N N N 6.798 30.935 19.122 -3.293 -0.813 1.650 CAV KZZ 13 KZZ NBL N1 N 0 1 N N N 6.327 29.678 19.821 -2.359 -0.070 0.794 NBL KZZ 14 KZZ CAS C13 C 0 1 N N N 5.065 29.837 20.608 -2.551 1.380 0.938 CAS KZZ 15 KZZ CAR C14 C 0 1 N N N 4.829 28.622 21.305 -1.862 2.114 -0.221 CAR KZZ 16 KZZ CAW C15 C 0 1 N N N 6.225 28.508 19.035 -0.964 -0.460 1.070 CAW KZZ 17 KZZ CBF C16 C 0 1 Y N N 5.658 27.362 19.556 -0.060 0.418 0.250 CBF KZZ 18 KZZ CBG C17 C 0 1 Y N N 4.960 27.441 20.708 -0.458 1.576 -0.337 CBG KZZ 19 KZZ NBM N2 N 0 1 Y N N 4.495 26.219 21.061 0.603 2.080 -0.982 NBM KZZ 20 KZZ CAT C18 C 0 1 N N N 3.563 25.985 22.280 0.604 3.326 -1.753 CAT KZZ 21 KZZ CAQ C19 C 0 1 N N N 4.111 25.446 23.625 0.976 4.493 -0.837 CAQ KZZ 22 KZZ NAC N3 N 0 1 N N N 5.151 24.436 23.368 0.977 5.742 -1.610 NAC KZZ 23 KZZ NAX N4 N 0 1 Y N N 4.852 25.403 20.171 1.623 1.308 -0.824 NAX KZZ 24 KZZ CBE C20 C 0 1 Y N N 5.588 26.036 19.231 1.295 0.266 -0.078 CBE KZZ 25 KZZ CBA C21 C 0 1 N N N 6.119 25.378 18.139 2.183 -0.842 0.330 CBA KZZ 26 KZZ OAB O2 O 0 1 N N N 6.712 25.907 17.180 1.751 -1.743 1.022 OAB KZZ 27 KZZ NAY N5 N 0 1 N N N 5.803 24.108 18.098 3.471 -0.853 -0.065 NAY KZZ 28 KZZ CAU C22 C 0 1 N N N 6.245 23.208 17.010 4.352 -1.952 0.340 CAU KZZ 29 KZZ CBB C23 C 0 1 Y N N 5.223 22.967 16.082 5.729 -1.727 -0.229 CBB KZZ 30 KZZ CBI C24 C 0 1 Y N N 5.359 22.007 15.095 6.617 -0.839 0.401 CBI KZZ 31 KZZ CAN C25 C 0 1 Y N N 6.523 21.216 14.994 6.248 -0.139 1.563 CAN KZZ 32 KZZ CAE C26 C 0 1 Y N N 6.617 20.262 13.998 7.135 0.712 2.146 CAE KZZ 33 KZZ CAD C27 C 0 1 Y N N 5.574 20.081 13.074 8.407 0.903 1.609 CAD KZZ 34 KZZ CAL C28 C 0 1 Y N N 4.413 20.828 13.179 8.799 0.243 0.485 CAL KZZ 35 KZZ CBH C29 C 0 1 Y N N 4.304 21.799 14.168 7.911 -0.645 -0.146 CBH KZZ 36 KZZ CAM C30 C 0 1 Y N N 3.151 22.545 14.193 8.280 -1.344 -1.307 CAM KZZ 37 KZZ CAH C31 C 0 1 Y N N 3.008 23.484 15.190 7.393 -2.197 -1.890 CAH KZZ 38 KZZ CAI C32 C 0 1 Y N N 4.023 23.704 16.116 6.122 -2.387 -1.353 CAI KZZ 39 KZZ H1 H1 H 0 1 N N N 1.910 33.576 13.998 -8.845 2.023 0.567 H1 KZZ 40 KZZ H2 H2 H 0 1 N N N 3.683 33.316 13.884 -10.348 1.144 0.199 H2 KZZ 41 KZZ H3 H3 H 0 1 N N N 2.593 31.931 14.228 -9.425 0.751 1.669 H3 KZZ 42 KZZ H4 H4 H 0 1 N N N 4.809 31.473 14.930 -7.425 1.258 1.886 H4 KZZ 43 KZZ H5 H5 H 0 1 N N N 6.476 30.497 16.496 -5.121 0.865 2.643 H5 KZZ 44 KZZ H6 H6 H 0 1 N N N 2.194 34.282 17.635 -8.029 -1.655 -1.813 H6 KZZ 45 KZZ H7 H7 H 0 1 N N N 2.247 35.054 19.968 -6.598 -3.277 -2.935 H7 KZZ 46 KZZ H8 H8 H 0 1 N N N 3.793 34.029 21.540 -4.296 -3.667 -2.172 H8 KZZ 47 KZZ H9 H9 H 0 1 N N N 5.548 32.498 20.739 -3.385 -2.440 -0.274 H9 KZZ 48 KZZ H10 H10 H 0 1 N N N 7.682 30.681 18.519 -3.200 -0.463 2.678 H10 KZZ 49 KZZ H11 H11 H 0 1 N N N 7.077 31.670 19.891 -3.059 -1.877 1.606 H11 KZZ 50 KZZ H13 H13 H 0 1 N N N 5.173 30.664 21.325 -3.617 1.606 0.928 H13 KZZ 51 KZZ H14 H14 H 0 1 N N N 4.225 30.048 19.929 -2.120 1.710 1.883 H14 KZZ 52 KZZ H15 H15 H 0 1 N N N 5.521 28.616 22.160 -2.405 1.931 -1.148 H15 KZZ 53 KZZ H16 H16 H 0 1 N N N 3.793 28.671 21.672 -1.832 3.184 -0.015 H16 KZZ 54 KZZ H17 H17 H 0 1 N N N 7.248 28.243 18.730 -0.747 -0.323 2.130 H17 KZZ 55 KZZ H18 H18 H 0 1 N N N 5.635 28.776 18.146 -0.812 -1.503 0.795 H18 KZZ 56 KZZ H19 H19 H 0 1 N N N 3.093 26.954 22.502 1.331 3.253 -2.562 H19 KZZ 57 KZZ H20 H20 H 0 1 N N N 2.793 25.272 21.950 -0.389 3.495 -2.172 H20 KZZ 58 KZZ H21 H21 H 0 1 N N N 4.543 26.276 24.203 0.249 4.567 -0.029 H21 KZZ 59 KZZ H22 H22 H 0 1 N N N 3.290 24.989 24.197 1.968 4.324 -0.419 H22 KZZ 60 KZZ H23 H23 H 0 1 N N N 5.503 24.090 24.238 1.220 6.529 -1.026 H23 KZZ 61 KZZ H24 H24 H 0 1 N N N 4.759 23.680 22.843 1.596 5.676 -2.404 H24 KZZ 62 KZZ H26 H26 H 0 1 N N N 5.239 23.731 18.833 3.816 -0.134 -0.618 H26 KZZ 63 KZZ H27 H27 H 0 1 N N N 6.561 22.250 17.448 4.410 -1.989 1.427 H27 KZZ 64 KZZ H28 H28 H 0 1 N N N 7.096 23.671 16.489 3.953 -2.894 -0.036 H28 KZZ 65 KZZ H29 H29 H 0 1 N N N 7.336 21.355 15.691 5.266 -0.277 1.990 H29 KZZ 66 KZZ H30 H30 H 0 1 N N N 7.503 19.648 13.929 6.849 1.249 3.039 H30 KZZ 67 KZZ H31 H31 H 0 1 N N N 5.678 19.357 12.279 9.092 1.585 2.091 H31 KZZ 68 KZZ H32 H32 H 0 1 N N N 3.595 20.657 12.495 9.788 0.401 0.080 H32 KZZ 69 KZZ H33 H33 H 0 1 N N N 2.379 22.399 13.452 9.262 -1.206 -1.735 H33 KZZ 70 KZZ H34 H34 H 0 1 N N N 2.095 24.058 15.254 7.680 -2.733 -2.783 H34 KZZ 71 KZZ H35 H35 H 0 1 N N N 3.888 24.457 16.878 5.439 -3.073 -1.833 H35 KZZ 72 # 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 KZZ CAD CAL DOUB Y N 1 KZZ CAD CAE SING Y N 2 KZZ CAL CBH SING Y N 3 KZZ CAE CAN DOUB Y N 4 KZZ CBH CAM DOUB Y N 5 KZZ CBH CBI SING Y N 6 KZZ CAM CAH SING Y N 7 KZZ CAA OAZ SING N N 8 KZZ CAN CBI SING Y N 9 KZZ CBI CBB DOUB Y N 10 KZZ CAH CAI DOUB Y N 11 KZZ OAZ CBD SING N N 12 KZZ CAK CBD DOUB Y N 13 KZZ CAK CAJ SING Y N 14 KZZ CBB CAI SING Y N 15 KZZ CBB CAU SING N N 16 KZZ CBD CBK SING Y N 17 KZZ CAJ CBC DOUB Y N 18 KZZ CAU NAY SING N N 19 KZZ OAB CBA DOUB N N 20 KZZ CBK CAP DOUB Y N 21 KZZ CBK CBJ SING Y N 22 KZZ NAY CBA SING N N 23 KZZ CBA CBE SING N N 24 KZZ CBC CBJ SING Y N 25 KZZ CBC CAV SING N N 26 KZZ CAP CAG SING Y N 27 KZZ CBJ CAO DOUB Y N 28 KZZ CAW CBF SING N N 29 KZZ CAW NBL SING N N 30 KZZ CAV NBL SING N N 31 KZZ CBE CBF SING Y N 32 KZZ CBE NAX DOUB Y N 33 KZZ CBF CBG DOUB Y N 34 KZZ CAG CAF DOUB Y N 35 KZZ NBL CAS SING N N 36 KZZ CAO CAF SING Y N 37 KZZ NAX NBM SING Y N 38 KZZ CAS CAR SING N N 39 KZZ CBG NBM SING Y N 40 KZZ CBG CAR SING N N 41 KZZ NBM CAT SING N N 42 KZZ CAT CAQ SING N N 43 KZZ NAC CAQ SING N N 44 KZZ CAA H1 SING N N 45 KZZ CAA H2 SING N N 46 KZZ CAA H3 SING N N 47 KZZ CAK H4 SING N N 48 KZZ CAJ H5 SING N N 49 KZZ CAP H6 SING N N 50 KZZ CAG H7 SING N N 51 KZZ CAF H8 SING N N 52 KZZ CAO H9 SING N N 53 KZZ CAV H10 SING N N 54 KZZ CAV H11 SING N N 55 KZZ CAS H13 SING N N 56 KZZ CAS H14 SING N N 57 KZZ CAR H15 SING N N 58 KZZ CAR H16 SING N N 59 KZZ CAW H17 SING N N 60 KZZ CAW H18 SING N N 61 KZZ CAT H19 SING N N 62 KZZ CAT H20 SING N N 63 KZZ CAQ H21 SING N N 64 KZZ CAQ H22 SING N N 65 KZZ NAC H23 SING N N 66 KZZ NAC H24 SING N N 67 KZZ NAY H26 SING N N 68 KZZ CAU H27 SING N N 69 KZZ CAU H28 SING N N 70 KZZ CAN H29 SING N N 71 KZZ CAE H30 SING N N 72 KZZ CAD H31 SING N N 73 KZZ CAL H32 SING N N 74 KZZ CAM H33 SING N N 75 KZZ CAH H34 SING N N 76 KZZ CAI H35 SING N N 77 # 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 KZZ InChI InChI 1.03 "InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)" KZZ InChIKey InChI 1.03 WADXPVUOGGMXPD-UHFFFAOYSA-N KZZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16" KZZ SMILES CACTVS 3.385 "COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16" KZZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O)NCc5cccc6c5cccc6)C3" KZZ SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O)NCc5cccc6c5cccc6)C3" # 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 KZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-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 KZZ "Create component" 2016-12-19 EBI KZZ "Initial release" 2017-03-15 RCSB #