data_89M # _chem_comp.id 89M _chem_comp.name "Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H48 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2017-05-26 _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 572.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89M _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 5UGG _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 89M CAA C1 C 0 1 N N N 24.781 -15.846 52.608 13.381 4.632 -0.220 CAA 89M 1 89M CAO C2 C 0 1 N N N 25.040 -14.750 51.565 12.567 3.350 -0.033 CAO 89M 2 89M CAQ C3 C 0 1 N N N 23.830 -13.808 51.518 11.081 3.656 -0.228 CAQ 89M 3 89M CAR C4 C 0 1 N N N 24.168 -12.566 50.690 10.267 2.375 -0.041 CAR 89M 4 89M CAS C5 C 0 1 N N N 24.309 -11.343 51.609 8.781 2.681 -0.236 CAS 89M 5 89M CAT C6 C 0 1 N N N 25.709 -10.732 51.488 7.967 1.399 -0.048 CAT 89M 6 89M CAU C7 C 0 1 N N N 25.762 -9.777 50.282 6.480 1.706 -0.243 CAU 89M 7 89M CAV C8 C 0 1 N N N 27.218 -9.408 49.971 5.666 0.424 -0.056 CAV 89M 8 89M NBD N1 N 0 1 N N N 27.331 -9.076 48.534 4.243 0.717 -0.243 NBD 89M 9 89M C C9 C 0 1 N N N 28.313 -9.544 47.762 3.331 -0.268 -0.125 C 89M 10 89M O O1 O 0 1 N N N 29.237 -10.280 48.160 3.688 -1.397 0.136 O 89M 11 89M CA C10 C 0 1 N N S 28.198 -9.154 46.295 1.867 0.034 -0.317 CA 89M 12 89M N N2 N 0 1 N N N 29.446 -8.551 45.791 1.147 -1.207 -0.613 N 89M 13 89M CBH C11 C 0 1 N N N 29.773 -7.291 46.127 1.157 -2.220 0.275 CBH 89M 14 89M OAD O2 O 0 1 N N N 29.110 -6.602 46.902 1.761 -2.104 1.321 OAD 89M 15 89M CBO C12 C 0 1 N N N 31.046 -6.761 45.481 0.416 -3.497 -0.030 CBO 89M 16 89M CAY C13 C 0 1 N N N 30.984 -5.222 45.247 0.980 -4.121 -1.308 CAY 89M 17 89M CAW C14 C 0 1 N N N 32.291 -4.743 44.574 0.229 -5.417 -1.617 CAW 89M 18 89M CBN C15 C 0 1 N N N 33.503 -5.100 45.462 0.399 -6.396 -0.453 CBN 89M 19 89M CAP C16 C 0 1 N N N 34.809 -4.658 44.816 -0.352 -7.692 -0.763 CAP 89M 20 89M NAB N3 N 0 1 N N N 34.921 -3.202 44.664 -0.091 -8.674 0.297 NAB 89M 21 89M CAX C17 C 0 1 N N N 33.573 -6.610 45.724 -0.165 -5.772 0.825 CAX 89M 22 89M CAZ C18 C 0 1 N N N 32.272 -7.111 46.369 0.587 -4.475 1.134 CAZ 89M 23 89M CB C19 C 0 1 N N N 27.788 -10.377 45.472 1.303 0.658 0.961 CB 89M 24 89M CG C20 C 0 1 Y N N 26.519 -10.908 45.892 -0.127 1.072 0.729 CG 89M 25 89M CD2 C21 C 0 1 Y N N 25.369 -10.106 45.797 -0.410 2.340 0.254 CD2 89M 26 89M CE2 C22 C 0 1 Y N N 24.113 -10.604 46.157 -1.720 2.722 0.040 CE2 89M 27 89M CD1 C23 C 0 1 Y N N 26.386 -12.232 46.375 -1.154 0.183 0.986 CD1 89M 28 89M CE1 C24 C 0 1 Y N N 25.127 -12.721 46.765 -2.466 0.560 0.773 CE1 89M 29 89M CZ C25 C 0 1 Y N N 23.988 -11.914 46.630 -2.753 1.833 0.302 CZ 89M 30 89M OH O3 O 0 1 N N N 22.714 -12.291 46.995 -4.043 2.206 0.092 OH 89M 31 89M CBA C26 C 0 1 N N N 22.396 -13.646 47.449 -5.054 1.239 0.383 CBA 89M 32 89M CBK C27 C 0 1 Y N N 20.992 -13.821 47.458 -6.410 1.827 0.092 CBK 89M 33 89M NBC N4 N 0 1 Y N N 20.476 -15.068 47.602 -7.479 1.096 0.294 NBC 89M 34 89M CBM C28 C 0 1 Y N N 19.144 -15.328 47.528 -8.704 1.574 0.051 CBM 89M 35 89M CAM C29 C 0 1 Y N N 18.660 -16.630 47.721 -9.847 0.786 0.270 CAM 89M 36 89M CAF C30 C 0 1 Y N N 17.292 -16.905 47.620 -11.081 1.299 0.014 CAF 89M 37 89M CAE C31 C 0 1 Y N N 16.377 -15.862 47.415 -11.233 2.599 -0.465 CAE 89M 38 89M CAL C32 C 0 1 Y N N 16.845 -14.545 47.276 -10.150 3.392 -0.689 CAL 89M 39 89M CBL C33 C 0 1 Y N N 18.229 -14.287 47.307 -8.861 2.895 -0.436 CBL 89M 40 89M CAN C34 C 0 1 Y N N 18.731 -12.983 47.226 -7.715 3.683 -0.655 CAN 89M 41 89M CAK C35 C 0 1 Y N N 20.111 -12.762 47.234 -6.495 3.135 -0.380 CAK 89M 42 89M H1 H1 H 0 1 N N N 25.645 -16.526 52.648 13.064 5.374 0.512 H1 89M 43 89M H2 H2 H 0 1 N N N 24.632 -15.385 53.595 14.440 4.413 -0.081 H2 89M 44 89M H3 H3 H 0 1 N N N 23.881 -16.413 52.328 13.219 5.021 -1.225 H3 89M 45 89M H4 H4 H 0 1 N N N 25.188 -15.209 50.577 12.884 2.608 -0.765 H4 89M 46 89M H5 H5 H 0 1 N N N 25.939 -14.181 51.844 12.729 2.960 0.972 H5 89M 47 89M H6 H6 H 0 1 N N N 23.565 -13.503 52.541 10.764 4.399 0.505 H6 89M 48 89M H7 H7 H 0 1 N N N 22.978 -14.331 51.059 10.919 4.046 -1.233 H7 89M 49 89M H8 H8 H 0 1 N N N 25.115 -12.731 50.156 10.584 1.632 -0.773 H8 89M 50 89M H9 H9 H 0 1 N N N 23.364 -12.384 49.962 10.429 1.985 0.965 H9 89M 51 89M H10 H10 H 0 1 N N N 23.560 -10.589 51.324 8.463 3.423 0.497 H10 89M 52 89M H11 H11 H 0 1 N N N 24.139 -11.653 52.651 8.619 3.070 -1.241 H11 89M 53 89M H12 H12 H 0 1 N N N 26.447 -11.536 51.349 8.284 0.657 -0.781 H12 89M 54 89M H13 H13 H 0 1 N N N 25.944 -10.173 52.406 8.128 1.010 0.957 H13 89M 55 89M H14 H14 H 0 1 N N N 25.196 -8.863 50.515 6.163 2.448 0.489 H14 89M 56 89M H15 H15 H 0 1 N N N 25.316 -10.271 49.406 6.319 2.095 -1.249 H15 89M 57 89M H16 H16 H 0 1 N N N 27.873 -10.260 50.206 5.984 -0.318 -0.789 H16 89M 58 89M H17 H17 H 0 1 N N N 27.516 -8.539 50.575 5.828 0.034 0.949 H17 89M 59 89M H18 H18 H 0 1 N N N 26.643 -8.476 48.125 3.958 1.620 -0.452 H18 89M 60 89M H19 H19 H 0 1 N N N 27.394 -8.409 46.208 1.746 0.732 -1.146 H19 89M 61 89M H20 H20 H 0 1 N N N 30.051 -9.081 45.197 0.664 -1.299 -1.449 H20 89M 62 89M H21 H21 H 0 1 N N N 31.176 -7.252 44.505 -0.642 -3.278 -0.169 H21 89M 63 89M H22 H22 H 0 1 N N N 30.861 -4.710 46.213 0.859 -3.424 -2.136 H22 89M 64 89M H23 H23 H 0 1 N N N 30.130 -4.986 44.596 2.039 -4.339 -1.168 H23 89M 65 89M H24 H24 H 0 1 N N N 32.399 -5.235 43.596 -0.830 -5.199 -1.756 H24 89M 66 89M H25 H25 H 0 1 N N N 32.250 -3.653 44.434 0.631 -5.861 -2.527 H25 89M 67 89M H26 H26 H 0 1 N N N 33.393 -4.582 46.426 1.458 -6.614 -0.314 H26 89M 68 89M H27 H27 H 0 1 N N N 34.879 -5.119 43.820 -1.422 -7.488 -0.814 H27 89M 69 89M H28 H28 H 0 1 N N N 35.643 -5.008 45.441 -0.012 -8.090 -1.719 H28 89M 70 89M H29 H29 H 0 1 N N N 35.796 -2.977 44.236 -0.577 -9.540 0.116 H29 89M 71 89M H30 H30 H 0 1 N N N 34.174 -2.869 44.089 0.899 -8.832 0.408 H30 89M 72 89M H32 H32 H 0 1 N N N 33.728 -7.135 44.770 -1.224 -5.553 0.686 H32 89M 73 89M H33 H33 H 0 1 N N N 34.415 -6.820 46.400 -0.043 -6.469 1.654 H33 89M 74 89M H34 H34 H 0 1 N N N 32.151 -6.636 47.354 1.646 -4.694 1.273 H34 89M 75 89M H35 H35 H 0 1 N N N 32.328 -8.203 46.493 0.185 -4.031 2.045 H35 89M 76 89M H36 H36 H 0 1 N N N 28.555 -11.157 45.588 1.343 -0.071 1.770 H36 89M 77 89M H37 H37 H 0 1 N N N 27.718 -10.086 44.414 1.895 1.533 1.231 H37 89M 78 89M H38 H38 H 0 1 N N N 25.457 -9.090 45.441 0.394 3.032 0.051 H38 89M 79 89M H39 H39 H 0 1 N N N 23.239 -9.976 46.070 -1.941 3.712 -0.331 H39 89M 80 89M H40 H40 H 0 1 N N N 27.255 -12.869 46.444 -0.930 -0.808 1.352 H40 89M 81 89M H41 H41 H 0 1 N N N 25.037 -13.719 47.169 -3.267 -0.135 0.974 H41 89M 82 89M H42 H42 H 0 1 N N N 22.853 -14.378 46.767 -4.900 0.355 -0.236 H42 89M 83 89M H43 H43 H 0 1 N N N 22.791 -13.795 48.465 -4.997 0.960 1.435 H43 89M 84 89M H44 H44 H 0 1 N N N 19.350 -17.428 47.950 -9.746 -0.224 0.641 H44 89M 85 89M H45 H45 H 0 1 N N N 16.940 -17.923 47.700 -11.956 0.690 0.184 H45 89M 86 89M H46 H46 H 0 1 N N N 15.319 -16.070 47.364 -12.224 2.982 -0.660 H46 89M 87 89M H47 H47 H 0 1 N N N 16.145 -13.733 47.146 -10.281 4.398 -1.061 H47 89M 88 89M H48 H48 H 0 1 N N N 18.051 -12.147 47.157 -7.800 4.695 -1.022 H48 89M 89 89M H49 H49 H 0 1 N N N 20.497 -11.768 47.066 -5.596 3.713 -0.537 H49 89M 90 # 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 89M CAW CAY SING N N 1 89M CAW CBN SING N N 2 89M NAB CAP SING N N 3 89M CAP CBN SING N N 4 89M CAY CBO SING N N 5 89M CBN CAX SING N N 6 89M CB CG SING N N 7 89M CB CA SING N N 8 89M CBO CBH SING N N 9 89M CBO CAZ SING N N 10 89M CAX CAZ SING N N 11 89M N CBH SING N N 12 89M N CA SING N N 13 89M CD2 CG DOUB Y N 14 89M CD2 CE2 SING Y N 15 89M CG CD1 SING Y N 16 89M CBH OAD DOUB N N 17 89M CE2 CZ DOUB Y N 18 89M CA C SING N N 19 89M CD1 CE1 DOUB Y N 20 89M CZ CE1 SING Y N 21 89M CZ OH SING N N 22 89M OH CBA SING N N 23 89M CAN CAK DOUB Y N 24 89M CAN CBL SING Y N 25 89M CAK CBK SING Y N 26 89M CAL CBL SING Y N 27 89M CAL CAE DOUB Y N 28 89M CBL CBM DOUB Y N 29 89M CAE CAF SING Y N 30 89M CBA CBK SING N N 31 89M CBK NBC DOUB Y N 32 89M CBM NBC SING Y N 33 89M CBM CAM SING Y N 34 89M CAF CAM DOUB Y N 35 89M C O DOUB N N 36 89M C NBD SING N N 37 89M NBD CAV SING N N 38 89M CAV CAU SING N N 39 89M CAU CAT SING N N 40 89M CAR CAQ SING N N 41 89M CAR CAS SING N N 42 89M CAT CAS SING N N 43 89M CAQ CAO SING N N 44 89M CAO CAA SING N N 45 89M CAA H1 SING N N 46 89M CAA H2 SING N N 47 89M CAA H3 SING N N 48 89M CAO H4 SING N N 49 89M CAO H5 SING N N 50 89M CAQ H6 SING N N 51 89M CAQ H7 SING N N 52 89M CAR H8 SING N N 53 89M CAR H9 SING N N 54 89M CAS H10 SING N N 55 89M CAS H11 SING N N 56 89M CAT H12 SING N N 57 89M CAT H13 SING N N 58 89M CAU H14 SING N N 59 89M CAU H15 SING N N 60 89M CAV H16 SING N N 61 89M CAV H17 SING N N 62 89M NBD H18 SING N N 63 89M CA H19 SING N N 64 89M N H20 SING N N 65 89M CBO H21 SING N N 66 89M CAY H22 SING N N 67 89M CAY H23 SING N N 68 89M CAW H24 SING N N 69 89M CAW H25 SING N N 70 89M CBN H26 SING N N 71 89M CAP H27 SING N N 72 89M CAP H28 SING N N 73 89M NAB H29 SING N N 74 89M NAB H30 SING N N 75 89M CAX H32 SING N N 76 89M CAX H33 SING N N 77 89M CAZ H34 SING N N 78 89M CAZ H35 SING N N 79 89M CB H36 SING N N 80 89M CB H37 SING N N 81 89M CD2 H38 SING N N 82 89M CE2 H39 SING N N 83 89M CD1 H40 SING N N 84 89M CE1 H41 SING N N 85 89M CBA H42 SING N N 86 89M CBA H43 SING N N 87 89M CAM H44 SING N N 88 89M CAF H45 SING N N 89 89M CAE H46 SING N N 90 89M CAL H47 SING N N 91 89M CAN H48 SING N N 92 89M CAK H49 SING N N 93 # 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 89M SMILES ACDLabs 12.01 "CCCCCCCCNC(=O)C(NC(=O)C1CCC(CC1)CN)Cc2ccc(cc2)OCc4nc3ccccc3cc4" 89M InChI InChI 1.03 "InChI=1S/C35H48N4O3/c1-2-3-4-5-6-9-22-37-35(41)33(39-34(40)29-16-12-27(24-36)13-17-29)23-26-14-20-31(21-15-26)42-25-30-19-18-28-10-7-8-11-32(28)38-30/h7-8,10-11,14-15,18-21,27,29,33H,2-6,9,12-13,16-17,22-25,36H2,1H3,(H,37,41)(H,39,40)/t27-,29-,33-/m0/s1" 89M InChIKey InChI 1.03 ZGUNTZKJIWJKEH-GSZYCOFVSA-N 89M SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]4CC[C@H](CN)CC4" 89M SMILES CACTVS 3.385 "CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[CH]4CC[CH](CN)CC4" 89M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4)CN" 89M SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4)CN" # 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 89M "SYSTEMATIC NAME" ACDLabs 12.01 "Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide" 89M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(aminomethyl)-~{N}-[(2~{S})-1-(octylamino)-1-oxidanylidene-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-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 89M "Create component" 2017-01-12 RCSB 89M "Initial release" 2017-05-31 RCSB #