data_NKK # _chem_comp.id NKK _chem_comp.name "N~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-lysinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H44 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 568.711 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NKK _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 3E90 _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 NKK CAW CAW C 0 1 N N N 16.991 58.735 -0.573 5.971 0.696 -2.966 CAW NKK 1 NKK CBJ CBJ C 0 1 Y N N 15.166 51.425 0.154 -6.311 -0.060 0.083 CBJ NKK 2 NKK CBI CBI C 0 1 Y N N 15.469 50.503 -0.841 -7.333 -0.582 0.890 CBI NKK 3 NKK CBL CBL C 0 1 Y N N 15.081 50.740 -2.155 -8.684 -0.460 0.522 CBL NKK 4 NKK CBM CBM C 0 1 Y N N 15.392 49.819 -3.149 -9.651 -0.978 1.328 CBM NKK 5 NKK CBO CBO C 0 1 Y N N 16.088 48.657 -2.834 -9.322 -1.630 2.515 CBO NKK 6 NKK CBN CBN C 0 1 Y N N 16.479 48.420 -1.521 -8.024 -1.767 2.903 CBN NKK 7 NKK CBH CBH C 0 1 Y N N 16.171 49.344 -0.528 -6.998 -1.246 2.098 CBH NKK 8 NKK CBG CBG C 0 1 Y N N 16.572 49.113 0.783 -5.647 -1.372 2.473 CBG NKK 9 NKK CBF CBF C 0 1 Y N N 16.272 50.037 1.777 -4.672 -0.860 1.679 CBF NKK 10 NKK CBK CBK C 0 1 Y N N 15.566 51.194 1.466 -4.991 -0.201 0.478 CBK NKK 11 NKK CAA CAA C 0 1 N N N 15.206 52.184 2.574 -3.910 0.342 -0.370 CAA NKK 12 NKK OAB OAB O 0 1 N N N 14.257 52.958 2.454 -4.180 0.909 -1.410 OAB NKK 13 NKK N N N 0 1 N N N 15.957 52.094 3.669 -2.624 0.208 0.010 N NKK 14 NKK CA CA C 0 1 N N S 15.763 52.968 4.834 -1.551 0.746 -0.831 CA NKK 15 NKK CB CB C 0 1 N N N 16.495 52.353 6.028 -1.340 2.225 -0.503 CB NKK 16 NKK CG CG C 0 1 N N N 15.857 50.995 6.325 -2.592 3.016 -0.889 CG NKK 17 NKK CD CD C 0 1 N N N 16.626 50.195 7.378 -2.381 4.496 -0.562 CD NKK 18 NKK CE CE C 0 1 N N N 16.666 50.910 8.729 -3.633 5.287 -0.947 CE NKK 19 NKK NZ NZ N 0 1 N N N 17.389 50.058 9.684 -3.431 6.707 -0.633 NZ NKK 20 NKK C C C 0 1 N N N 16.288 54.367 4.501 -0.277 -0.014 -0.566 C NKK 21 NKK O O O 0 1 N N N 15.946 55.356 5.147 -0.265 -0.916 0.244 O NKK 22 NKK NAL NAL N 0 1 N N N 17.121 54.416 3.467 0.850 0.309 -1.231 NAL NKK 23 NKK CAM CAM C 0 1 N N S 17.688 55.680 2.975 2.089 -0.429 -0.974 CAM NKK 24 NKK CAP CAP C 0 1 N N N 19.218 55.661 3.016 2.118 -1.693 -1.836 CAP NKK 25 NKK CAQ CAQ C 0 1 N N N 19.777 55.692 4.441 0.990 -2.632 -1.403 CAQ NKK 26 NKK CAR CAR C 0 1 N N N 21.306 55.744 4.418 1.018 -3.895 -2.264 CAR NKK 27 NKK CAS CAS C 0 1 N N N 21.895 55.789 5.829 -0.109 -4.834 -1.831 CAS NKK 28 NKK NAT NAT N 0 1 N N N 21.403 56.986 6.524 -0.082 -6.048 -2.658 NAT NKK 29 NKK CAN CAN C 0 1 N N N 17.237 55.854 1.525 3.272 0.440 -1.317 CAN NKK 30 NKK OAO OAO O 0 1 N N N 17.228 54.903 0.746 3.097 1.564 -1.735 OAO NKK 31 NKK NAU NAU N 0 1 N N N 16.838 57.082 1.205 4.524 -0.034 -1.160 NAU NKK 32 NKK CAV CAV C 0 1 N N S 16.385 57.395 -0.155 5.674 0.811 -1.493 CAV NKK 33 NKK OAX OAX O 0 1 N N N 16.594 59.004 -1.919 5.289 -0.013 -3.666 OAX NKK 34 NKK CAY CAY C 0 1 N N N 14.855 57.442 -0.172 6.893 0.353 -0.690 CAY NKK 35 NKK CAZ CAZ C 0 1 N N N 14.326 56.139 0.432 6.638 0.586 0.801 CAZ NKK 36 NKK CBA CBA C 0 1 N N N 12.801 56.022 0.456 7.857 0.128 1.604 CBA NKK 37 NKK NBB NBB N 0 1 N N N 12.485 54.683 0.975 7.614 0.351 3.031 NBB NKK 38 NKK CBC CBC C 0 1 N N N 11.230 54.251 1.037 8.575 0.013 3.954 CBC NKK 39 NKK NBE NBE N 0 1 N N N 10.983 53.023 1.486 8.358 0.212 5.223 NBE NKK 40 NKK NBD NBD N 0 1 N N N 10.238 55.037 0.631 9.766 -0.533 3.537 NBD NKK 41 NKK H1AW H1AW H 0 0 N N N 17.612 59.369 0.043 6.791 1.252 -3.397 H1AW NKK 42 NKK HBJ HBJ H 0 1 N N N 14.619 52.323 -0.092 -6.551 0.444 -0.842 HBJ NKK 43 NKK HBL HBL H 0 1 N N N 14.538 51.640 -2.404 -8.954 0.043 -0.395 HBL NKK 44 NKK HBM HBM H 0 1 N N N 15.092 50.007 -4.169 -10.689 -0.882 1.043 HBM NKK 45 NKK HBO HBO H 0 1 N N N 16.324 47.941 -3.607 -10.109 -2.032 3.136 HBO NKK 46 NKK HBN HBN H 0 1 N N N 17.021 47.520 -1.272 -7.785 -2.275 3.825 HBN NKK 47 NKK HBG HBG H 0 1 N N N 17.118 48.214 1.029 -5.387 -1.876 3.391 HBG NKK 48 NKK HBF HBF H 0 1 N N N 16.588 49.856 2.794 -3.638 -0.961 1.974 HBF NKK 49 NKK HN HN H 0 1 N N N 16.681 51.405 3.700 -2.408 -0.245 0.840 HN NKK 50 NKK HA HA H 0 1 N N N 14.697 53.061 5.091 -1.826 0.641 -1.880 HA NKK 51 NKK H1B H1B H 0 1 N N N 17.561 52.223 5.789 -1.154 2.338 0.564 H1B NKK 52 NKK H2B H2B H 0 1 N N N 16.415 53.012 6.905 -0.485 2.603 -1.064 H2B NKK 53 NKK H1G H1G H 0 1 N N N 14.836 51.166 6.697 -2.779 2.903 -1.957 H1G NKK 54 NKK H2G H2G H 0 1 N N N 15.866 50.412 5.392 -3.447 2.638 -0.328 H2G NKK 55 NKK H1D H1D H 0 1 N N N 16.130 49.222 7.511 -2.194 4.609 0.506 H1D NKK 56 NKK H2D H2D H 0 1 N N N 17.661 50.076 7.026 -1.526 4.873 -1.122 H2D NKK 57 NKK H1E H1E H 0 1 N N N 17.183 51.875 8.625 -3.820 5.174 -2.015 H1E NKK 58 NKK H2E H2E H 0 1 N N N 15.643 51.095 9.088 -4.488 4.909 -0.386 H2E NKK 59 NKK H1NZ H1NZ H 0 0 N N N 17.553 49.161 9.273 -4.244 7.252 -0.878 H1NZ NKK 60 NKK H2NZ H2NZ H 0 0 N N N 18.264 50.484 9.915 -3.192 6.832 0.340 H2NZ NKK 61 NKK HNAL HNAL H 0 0 N N N 17.371 53.564 3.008 0.841 1.030 -1.880 HNAL NKK 62 NKK HAM HAM H 0 1 N N N 17.341 56.505 3.614 2.135 -0.706 0.079 HAM NKK 63 NKK H1AP H1AP H 0 0 N N N 19.566 54.739 2.528 1.982 -1.422 -2.883 H1AP NKK 64 NKK H2AP H2AP H 0 0 N N N 19.575 56.565 2.500 3.077 -2.196 -1.712 H2AP NKK 65 NKK H1AQ H1AQ H 0 0 N N N 19.394 56.584 4.959 1.125 -2.903 -0.356 H1AQ NKK 66 NKK H2AQ H2AQ H 0 0 N N N 19.460 54.779 4.967 0.031 -2.129 -1.527 H2AQ NKK 67 NKK H1AR H1AR H 0 0 N N N 21.682 54.845 3.908 0.883 -3.624 -3.312 H1AR NKK 68 NKK H2AR H2AR H 0 0 N N N 21.610 56.660 3.890 1.978 -4.398 -2.140 H2AR NKK 69 NKK H1AS H1AS H 0 0 N N N 21.589 54.890 6.384 0.026 -5.105 -0.784 H1AS NKK 70 NKK H2AS H2AS H 0 0 N N N 22.993 55.824 5.768 -1.068 -4.331 -1.955 H2AS NKK 71 NKK H1AT H1AT H 0 0 N N N 21.291 56.785 7.497 0.820 -6.497 -2.611 H1AT NKK 72 NKK H2AT H2AT H 0 0 N N N 22.061 57.731 6.411 -0.818 -6.684 -2.391 H2AT NKK 73 NKK HNAU HNAU H 0 0 N N N 16.847 57.801 1.900 4.664 -0.934 -0.826 HNAU NKK 74 NKK HAV HAV H 0 1 N N N 16.712 56.624 -0.869 5.446 1.848 -1.248 HAV NKK 75 NKK H1AY H1AY H 0 0 N N N 14.501 58.299 0.420 7.067 -0.709 -0.867 H1AY NKK 76 NKK H2AY H2AY H 0 0 N N N 14.492 57.555 -1.204 7.768 0.922 -1.002 H2AY NKK 77 NKK H1AZ H1AZ H 0 0 N N N 14.718 55.306 -0.170 6.464 1.647 0.978 H1AZ NKK 78 NKK H2AZ H2AZ H 0 0 N N N 14.660 56.119 1.480 5.763 0.016 1.113 H2AZ NKK 79 NKK H1BA H1BA H 0 0 N N N 12.368 56.797 1.106 8.031 -0.933 1.426 H1BA NKK 80 NKK H2BA H2BA H 0 0 N N N 12.380 56.163 -0.550 8.733 0.697 1.291 H2BA NKK 81 NKK HNBB HNBB H 0 0 N N N 13.226 54.088 1.286 6.773 0.736 3.325 HNBB NKK 82 NKK H1BE H1BE H 0 0 N N N 10.002 52.832 1.469 9.037 -0.026 5.874 H1BE NKK 83 NKK H1BD H1BD H 0 0 N N N 10.593 55.915 0.309 9.927 -0.681 2.592 H1BD NKK 84 NKK H2BD H2BD H 0 0 N N N 9.270 54.785 0.646 10.445 -0.771 4.188 H2BD NKK 85 # 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 NKK CBM CBO DOUB Y N 1 NKK CBM CBL SING Y N 2 NKK CBO CBN SING Y N 3 NKK CBL CBI DOUB Y N 4 NKK OAX CAW DOUB N N 5 NKK CBN CBH DOUB Y N 6 NKK CBI CBH SING Y N 7 NKK CBI CBJ SING Y N 8 NKK CAW CAV SING N N 9 NKK CBH CBG SING Y N 10 NKK CAY CAV SING N N 11 NKK CAY CAZ SING N N 12 NKK CAV NAU SING N N 13 NKK CBJ CBK DOUB Y N 14 NKK CAZ CBA SING N N 15 NKK CBA NBB SING N N 16 NKK NBD CBC SING N N 17 NKK OAO CAN DOUB N N 18 NKK CBG CBF DOUB Y N 19 NKK NBB CBC SING N N 20 NKK CBC NBE DOUB N N 21 NKK NAU CAN SING N N 22 NKK CBK CBF SING Y N 23 NKK CBK CAA SING N N 24 NKK CAN CAM SING N N 25 NKK OAB CAA DOUB N N 26 NKK CAA N SING N N 27 NKK CAM CAP SING N N 28 NKK CAM NAL SING N N 29 NKK CAP CAQ SING N N 30 NKK NAL C SING N N 31 NKK N CA SING N N 32 NKK CAR CAQ SING N N 33 NKK CAR CAS SING N N 34 NKK C CA SING N N 35 NKK C O DOUB N N 36 NKK CA CB SING N N 37 NKK CAS NAT SING N N 38 NKK CB CG SING N N 39 NKK CG CD SING N N 40 NKK CD CE SING N N 41 NKK CE NZ SING N N 42 NKK CAW H1AW SING N N 43 NKK CBJ HBJ SING N N 44 NKK CBL HBL SING N N 45 NKK CBM HBM SING N N 46 NKK CBO HBO SING N N 47 NKK CBN HBN SING N N 48 NKK CBG HBG SING N N 49 NKK CBF HBF SING N N 50 NKK N HN SING N N 51 NKK CA HA SING N N 52 NKK CB H1B SING N N 53 NKK CB H2B SING N N 54 NKK CG H1G SING N N 55 NKK CG H2G SING N N 56 NKK CD H1D SING N N 57 NKK CD H2D SING N N 58 NKK CE H1E SING N N 59 NKK CE H2E SING N N 60 NKK NZ H1NZ SING N N 61 NKK NZ H2NZ SING N N 62 NKK NAL HNAL SING N N 63 NKK CAM HAM SING N N 64 NKK CAP H1AP SING N N 65 NKK CAP H2AP SING N N 66 NKK CAQ H1AQ SING N N 67 NKK CAQ H2AQ SING N N 68 NKK CAR H1AR SING N N 69 NKK CAR H2AR SING N N 70 NKK CAS H1AS SING N N 71 NKK CAS H2AS SING N N 72 NKK NAT H1AT SING N N 73 NKK NAT H2AT SING N N 74 NKK NAU HNAU SING N N 75 NKK CAV HAV SING N N 76 NKK CAY H1AY SING N N 77 NKK CAY H2AY SING N N 78 NKK CAZ H1AZ SING N N 79 NKK CAZ H2AZ SING N N 80 NKK CBA H1BA SING N N 81 NKK CBA H2BA SING N N 82 NKK NBB HNBB SING N N 83 NKK NBE H1BE SING N N 84 NKK NBD H1BD SING N N 85 NKK NBD H2BD 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 NKK SMILES ACDLabs 10.04 "O=CC(NC(=O)C(NC(=O)C(NC(=O)c2ccc1c(cccc1)c2)CCCCN)CCCCN)CCCNC(=[N@H])N" NKK SMILES_CANONICAL CACTVS 3.341 "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C=O" NKK SMILES CACTVS 3.341 "NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)c1ccc2ccccc2c1)C(=O)N[CH](CCCNC(N)=N)C=O" NKK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1" NKK SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C=O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)c1ccc2ccccc2c1" NKK InChI InChI 1.03 "InChI=1S/C29H44N8O4/c30-15-5-3-11-24(27(40)35-23(19-38)10-7-17-34-29(32)33)37-28(41)25(12-4-6-16-31)36-26(39)22-14-13-20-8-1-2-9-21(20)18-22/h1-2,8-9,13-14,18-19,23-25H,3-7,10-12,15-17,30-31H2,(H,35,40)(H,36,39)(H,37,41)(H4,32,33,34)/t23-,24-,25-/m0/s1" NKK InChIKey InChI 1.03 VYVVOKKLVHYYQD-SDHOMARFSA-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 NKK "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-lysinamide" NKK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-1-oxo-hexan-2-yl]naphthalene-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 NKK "Create component" 2008-08-22 RCSB NKK "Modify aromatic_flag" 2011-06-04 RCSB NKK "Modify descriptor" 2011-06-04 RCSB #