data_6YC # _chem_comp.id 6YC _chem_comp.name "~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-24 _chem_comp.pdbx_modified_date 2016-12-09 _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 364.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YC _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 5LKR _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 6YC CAU C1 C 0 1 Y N N -39.651 50.076 -14.205 -2.753 -0.151 -0.332 CAU 6YC 1 6YC CAV C2 C 0 1 Y N N -39.114 50.224 -15.483 -3.972 0.385 0.109 CAV 6YC 2 6YC CBA C3 C 0 1 Y N N -38.502 49.139 -16.106 -4.994 -0.445 0.606 CBA 6YC 3 6YC CAZ C4 C 0 1 Y N N -37.952 49.298 -17.371 -6.165 0.107 1.026 CAZ 6YC 4 6YC CAY C5 C 0 1 Y N N -38.026 50.523 -18.031 -6.369 1.484 0.970 CAY 6YC 5 6YC CAX C6 C 0 1 Y N N -38.642 51.604 -17.413 -5.404 2.318 0.494 CAX 6YC 6 6YC CAW C7 C 0 1 Y N N -39.183 51.452 -16.141 -4.180 1.787 0.052 CAW 6YC 7 6YC CAT C8 C 0 1 Y N N -39.794 52.536 -15.530 -3.163 2.622 -0.444 CAT 6YC 8 6YC CAS C9 C 0 1 Y N N -40.332 52.386 -14.259 -1.989 2.086 -0.865 CAS 6YC 9 6YC CAR C10 C 0 1 Y N N -40.273 51.164 -13.594 -1.771 0.698 -0.814 CAR 6YC 10 6YC CAB C11 C 0 1 N N N -40.848 51.119 -12.324 -0.481 0.142 -1.274 CAB 6YC 11 6YC OAA O1 O 0 1 N N N -40.233 51.560 -11.349 0.005 0.520 -2.322 OAA 6YC 12 6YC NAC N1 N 0 1 N N N -42.120 50.661 -12.263 0.155 -0.785 -0.531 NAC 6YC 13 6YC CAD C12 C 0 1 N N N -42.862 50.153 -13.447 -0.493 -1.342 0.659 CAD 6YC 14 6YC CAE C13 C 0 1 N N N -43.896 49.099 -13.026 -1.120 -2.694 0.312 CAE 6YC 15 6YC OAF O2 O 0 1 N N N -43.485 47.789 -13.444 -0.086 -3.641 0.034 OAF 6YC 16 6YC CAG C14 C 0 1 N N N -42.388 47.313 -12.656 -0.567 -4.944 -0.303 CAG 6YC 17 6YC CAH C15 C 0 1 N N N -42.859 50.668 -10.992 1.496 -1.235 -0.913 CAH 6YC 18 6YC CAI C16 C 0 1 N N S -43.180 52.137 -10.650 2.544 -0.347 -0.240 CAI 6YC 19 6YC CAQ C17 C 0 1 N N N -44.003 52.215 -9.382 3.938 -0.736 -0.736 CAQ 6YC 20 6YC CAJ C18 C 0 1 N N N -43.954 52.815 -11.777 2.476 -0.536 1.278 CAJ 6YC 21 6YC CAK C19 C 0 1 N N N -44.246 54.249 -11.391 3.567 0.311 1.939 CAK 6YC 22 6YC CAL C20 C 0 1 N N N -45.058 54.250 -10.109 4.931 -0.097 1.380 CAL 6YC 23 6YC NAM N2 N 0 1 N N N -44.307 53.611 -9.018 4.946 0.102 -0.074 NAM 6YC 24 6YC CAN C21 C 0 1 N N N -43.080 54.385 -8.757 4.756 1.519 -0.413 CAN 6YC 25 6YC CAO C22 C 0 1 N N N -42.149 53.639 -7.929 5.912 2.297 0.064 CAO 6YC 26 6YC CAP C23 C 0 1 N N N -41.433 53.054 -7.299 6.833 2.917 0.445 CAP 6YC 27 6YC H1 H1 H 0 1 N N N -39.586 49.127 -13.693 -2.580 -1.216 -0.290 H1 6YC 28 6YC H2 H2 H 0 1 N N N -38.456 48.181 -15.609 -4.849 -1.514 0.654 H2 6YC 29 6YC H3 H3 H 0 1 N N N -37.461 48.463 -17.849 -6.948 -0.532 1.407 H3 6YC 30 6YC H4 H4 H 0 1 N N N -37.606 50.632 -19.020 -7.308 1.897 1.308 H4 6YC 31 6YC H5 H5 H 0 1 N N N -38.700 52.557 -17.918 -5.577 3.383 0.457 H5 6YC 32 6YC H6 H6 H 0 1 N N N -39.851 53.488 -16.038 -3.317 3.690 -0.489 H6 6YC 33 6YC H7 H7 H 0 1 N N N -40.804 53.230 -13.778 -1.214 2.735 -1.245 H7 6YC 34 6YC H8 H8 H 0 1 N N N -42.150 49.699 -14.152 0.248 -1.476 1.447 H8 6YC 35 6YC H9 H9 H 0 1 N N N -43.379 50.991 -13.936 -1.269 -0.659 1.003 H9 6YC 36 6YC H10 H10 H 0 1 N N N -44.000 49.112 -11.931 -1.716 -3.044 1.155 H10 6YC 37 6YC H11 H11 H 0 1 N N N -44.865 49.338 -13.489 -1.758 -2.584 -0.564 H11 6YC 38 6YC H12 H12 H 0 1 N N N -42.097 46.309 -13.000 -1.194 -4.881 -1.192 H12 6YC 39 6YC H13 H13 H 0 1 N N N -41.535 47.999 -12.763 0.278 -5.603 -0.500 H13 6YC 40 6YC H14 H14 H 0 1 N N N -42.689 47.265 -11.599 -1.153 -5.341 0.526 H14 6YC 41 6YC H15 H15 H 0 1 N N N -43.792 50.094 -11.097 1.637 -2.268 -0.595 H15 6YC 42 6YC H16 H16 H 0 1 N N N -42.243 50.223 -10.197 1.606 -1.171 -1.996 H16 6YC 43 6YC H17 H17 H 0 1 N N N -42.234 52.676 -10.496 2.348 0.697 -0.487 H17 6YC 44 6YC H18 H18 H 0 1 N N N -44.947 51.672 -9.535 4.128 -1.784 -0.502 H18 6YC 45 6YC H19 H19 H 0 1 N N N -43.440 51.747 -8.561 3.995 -0.589 -1.814 H19 6YC 46 6YC H20 H20 H 0 1 N N N -44.900 52.280 -11.947 1.498 -0.218 1.641 H20 6YC 47 6YC H21 H21 H 0 1 N N N -43.353 52.798 -12.698 2.632 -1.587 1.521 H21 6YC 48 6YC H22 H22 H 0 1 N N N -43.301 54.790 -11.232 3.388 1.365 1.727 H22 6YC 49 6YC H23 H23 H 0 1 N N N -44.818 54.739 -12.192 3.551 0.148 3.017 H23 6YC 50 6YC H24 H24 H 0 1 N N N -45.289 55.288 -9.829 5.709 0.513 1.839 H24 6YC 51 6YC H25 H25 H 0 1 N N N -45.995 53.698 -10.274 5.116 -1.148 1.604 H25 6YC 52 6YC H27 H27 H 0 1 N N N -42.596 54.622 -9.716 4.669 1.626 -1.494 H27 6YC 53 6YC H28 H28 H 0 1 N N N -43.349 55.319 -8.241 3.848 1.888 0.064 H28 6YC 54 6YC H29 H29 H 0 1 N N N -40.755 52.500 -6.702 7.657 3.471 0.785 H29 6YC 55 # 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 6YC CAY CAX DOUB Y N 1 6YC CAY CAZ SING Y N 2 6YC CAX CAW SING Y N 3 6YC CAZ CBA DOUB Y N 4 6YC CAW CAT DOUB Y N 5 6YC CAW CAV SING Y N 6 6YC CBA CAV SING Y N 7 6YC CAT CAS SING Y N 8 6YC CAV CAU DOUB Y N 9 6YC CAS CAR DOUB Y N 10 6YC CAU CAR SING Y N 11 6YC CAR CAB SING N N 12 6YC CAD CAE SING N N 13 6YC CAD NAC SING N N 14 6YC OAF CAE SING N N 15 6YC OAF CAG SING N N 16 6YC CAB NAC SING N N 17 6YC CAB OAA DOUB N N 18 6YC NAC CAH SING N N 19 6YC CAJ CAK SING N N 20 6YC CAJ CAI SING N N 21 6YC CAK CAL SING N N 22 6YC CAH CAI SING N N 23 6YC CAI CAQ SING N N 24 6YC CAL NAM SING N N 25 6YC CAQ NAM SING N N 26 6YC NAM CAN SING N N 27 6YC CAN CAO SING N N 28 6YC CAO CAP TRIP N N 29 6YC CAU H1 SING N N 30 6YC CBA H2 SING N N 31 6YC CAZ H3 SING N N 32 6YC CAY H4 SING N N 33 6YC CAX H5 SING N N 34 6YC CAT H6 SING N N 35 6YC CAS H7 SING N N 36 6YC CAD H8 SING N N 37 6YC CAD H9 SING N N 38 6YC CAE H10 SING N N 39 6YC CAE H11 SING N N 40 6YC CAG H12 SING N N 41 6YC CAG H13 SING N N 42 6YC CAG H14 SING N N 43 6YC CAH H15 SING N N 44 6YC CAH H16 SING N N 45 6YC CAI H17 SING N N 46 6YC CAQ H18 SING N N 47 6YC CAQ H19 SING N N 48 6YC CAJ H20 SING N N 49 6YC CAJ H21 SING N N 50 6YC CAK H22 SING N N 51 6YC CAK H23 SING N N 52 6YC CAL H24 SING N N 53 6YC CAL H25 SING N N 54 6YC CAN H27 SING N N 55 6YC CAN H28 SING N N 56 6YC CAP H29 SING N N 57 # 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 6YC InChI InChI 1.03 "InChI=1S/C23H28N2O2/c1-3-12-24-13-6-7-19(17-24)18-25(14-15-27-2)23(26)22-11-10-20-8-4-5-9-21(20)16-22/h1,4-5,8-11,16,19H,6-7,12-15,17-18H2,2H3/t19-/m0/s1" 6YC InChIKey InChI 1.03 FTXYXGOUTSVXAQ-IBGZPJMESA-N 6YC SMILES_CANONICAL CACTVS 3.385 "COCCN(C[C@H]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2" 6YC SMILES CACTVS 3.385 "COCCN(C[CH]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2" 6YC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COCCN(C[C@H]1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2" 6YC SMILES "OpenEye OEToolkits" 2.0.5 "COCCN(CC1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2" # 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 6YC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiperidin-3-yl]methyl]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 6YC "Create component" 2016-07-24 EBI 6YC "Initial release" 2016-12-14 RCSB #