data_9HN # _chem_comp.id 9HN _chem_comp.name "~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 Cl N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-24 _chem_comp.pdbx_modified_date 2018-02-09 _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 492.997 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HN _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 5O3I _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 9HN CBG C1 C 0 1 N N N -20.750 -10.283 -10.797 -0.743 4.584 -2.185 CBG 9HN 1 9HN CBF C2 C 0 1 N N N -20.326 -8.843 -11.126 -0.885 4.152 -0.724 CBF 9HN 2 9HN CBH C3 C 0 1 N N N -21.483 -7.921 -10.838 0.450 4.345 -0.002 CBH 9HN 3 9HN CBI C4 C 0 1 N N N -19.937 -8.704 -12.597 -1.960 5.002 -0.043 CBI 9HN 4 9HN OBD O1 O 0 1 N N N -19.225 -8.400 -10.279 -1.268 2.753 -0.669 OBD 9HN 5 9HN CBA C5 C 0 1 N N N -17.942 -9.005 -10.292 -1.504 2.233 0.546 CBA 9HN 6 9HN OBE O2 O 0 1 N N N -17.646 -9.904 -11.077 -1.310 2.898 1.536 OBE 9HN 7 9HN CBD C6 C 0 1 N N R -16.967 -8.456 -9.228 -2.010 0.820 0.676 CBD 9HN 8 9HN CAZ C7 C 0 1 N N N -17.015 -9.292 -7.945 -3.528 0.837 0.865 CAZ 9HN 9 9HN CBB C8 C 0 1 N N N -18.180 -8.845 -7.087 -4.183 1.383 -0.378 CBB 9HN 10 9HN CBC C9 C 0 1 N N N -17.883 -8.130 -5.821 -5.106 0.685 -0.992 CBC 9HN 11 9HN CAF C10 C 0 1 N N S -17.304 -6.991 -9.001 -1.354 0.151 1.885 CAF 9HN 12 9HN NAE N1 N 0 1 N N N -17.209 -6.268 -10.259 0.105 0.171 1.733 NAE 9HN 13 9HN CAG C11 C 0 1 Y N N -16.436 -6.299 -7.991 -1.787 -1.290 1.971 CAG 9HN 14 9HN NAH N2 N 0 1 Y N N -15.218 -6.705 -7.348 -2.430 -1.868 2.944 NAH 9HN 15 9HN NAI N3 N 0 1 Y N N -14.827 -5.669 -6.531 -2.586 -3.118 2.678 NAI 9HN 16 9HN CAJ C12 C 0 1 Y N N -15.603 -4.723 -6.620 -2.060 -3.394 1.513 CAJ 9HN 17 9HN CAU C13 C 0 1 N N N -15.402 -3.455 -5.787 -2.016 -4.745 0.845 CAU 9HN 18 9HN NAA N4 N 0 1 Y N N -16.660 -4.962 -7.498 -1.560 -2.231 1.020 NAA 9HN 19 9HN CAB C14 C 0 1 Y N N -17.850 -4.320 -7.898 -0.965 -2.014 -0.225 CAB 9HN 20 9HN CAQ C15 C 0 1 Y N N -18.586 -3.668 -6.868 -1.441 -2.732 -1.317 CAQ 9HN 21 9HN CAR C16 C 0 1 Y N N -19.809 -3.012 -7.116 -0.911 -2.530 -2.574 CAR 9HN 22 9HN CAS C17 C 0 1 Y N N -20.293 -3.026 -8.416 0.105 -1.602 -2.756 CAS 9HN 23 9HN OAV O3 O 0 1 N N N -21.526 -2.400 -8.786 0.617 -1.391 -3.998 OAV 9HN 24 9HN CAW C18 C 0 1 N N N -22.282 -1.705 -7.763 -0.006 -2.082 -5.082 CAW 9HN 25 9HN CAT C19 C 0 1 Y N N -19.610 -3.664 -9.436 0.596 -0.891 -1.679 CAT 9HN 26 9HN CAC C20 C 0 1 Y N N -18.418 -4.331 -9.153 0.078 -1.100 -0.393 CAC 9HN 27 9HN CAD C21 C 0 1 N N N -17.799 -4.955 -10.389 0.692 -0.374 0.724 CAD 9HN 28 9HN CAK C22 C 0 1 Y N N -17.627 -4.344 -11.766 2.168 -0.252 0.687 CAK 9HN 29 9HN CAL C23 C 0 1 Y N N -17.564 -5.262 -12.963 2.799 0.806 1.341 CAL 9HN 30 9HN CAM C24 C 0 1 Y N N -17.396 -4.734 -14.174 4.174 0.914 1.303 CAM 9HN 31 9HN CAN C25 C 0 1 Y N N -17.275 -3.240 -14.258 4.926 -0.025 0.617 CAN 9HN 32 9HN CLA CL1 CL 0 0 N N N -17.013 -2.537 -15.827 6.656 0.118 0.573 CLA 9HN 33 9HN CAO C26 C 0 1 Y N N -17.283 -2.403 -13.182 4.304 -1.077 -0.033 CAO 9HN 34 9HN CAP C27 C 0 1 Y N N -17.478 -3.005 -11.833 2.931 -1.198 0.003 CAP 9HN 35 9HN HBI H1 H 0 1 N N N -21.024 -10.351 -9.734 0.023 3.979 -2.670 HBI 9HN 36 9HN HBG H2 H 0 1 N N N -21.615 -10.561 -11.417 -1.694 4.447 -2.699 HBG 9HN 37 9HN HBH H3 H 0 1 N N N -19.915 -10.968 -11.005 -0.456 5.635 -2.226 HBH 9HN 38 9HN HBJ H4 H 0 1 N N N -21.772 -8.013 -9.781 0.788 5.373 -0.132 HBJ 9HN 39 9HN HBK H5 H 0 1 N N N -21.185 -6.883 -11.048 0.323 4.135 1.060 HBK 9HN 40 9HN HBL H6 H 0 1 N N N -22.337 -8.194 -11.476 1.191 3.664 -0.421 HBL 9HN 41 9HN HBN H7 H 0 1 N N N -19.093 -9.373 -12.818 -1.736 6.058 -0.191 HBN 9HN 42 9HN HBO H8 H 0 1 N N N -20.795 -8.975 -13.230 -2.934 4.773 -0.477 HBO 9HN 43 9HN HBM H9 H 0 1 N N N -19.644 -7.664 -12.802 -1.977 4.780 1.024 HBM 9HN 44 9HN H1 H10 H 0 1 N N N -15.948 -8.516 -9.638 -1.763 0.261 -0.227 H1 9HN 45 9HN HA0 H11 H 0 1 N N N -17.139 -10.354 -8.205 -3.884 -0.177 1.048 HA0 9HN 46 9HN HA1 H12 H 0 1 N N N -16.077 -9.158 -7.386 -3.781 1.469 1.716 HA1 9HN 47 9HN HBB H13 H 0 1 N N N -19.198 -9.041 -7.388 -3.891 2.349 -0.762 HBB 9HN 48 9HN HBC H14 H 0 1 N N N -18.691 -7.798 -5.186 -5.575 1.077 -1.883 HBC 9HN 49 9HN HBD H15 H 0 1 N N N -16.859 -7.942 -5.535 -5.398 -0.281 -0.608 HBD 9HN 50 9HN HAF H16 H 0 1 N N N -18.344 -6.939 -8.646 -1.638 0.677 2.797 HAF 9HN 51 9HN HAV H17 H 0 1 N N N -14.506 -3.566 -5.159 -2.907 -4.875 0.230 HAV 9HN 52 9HN HAW H18 H 0 1 N N N -15.275 -2.592 -6.457 -1.128 -4.810 0.216 HAW 9HN 53 9HN HAU H19 H 0 1 N N N -16.281 -3.294 -5.146 -1.982 -5.525 1.605 HAU 9HN 54 9HN HAQ H20 H 0 1 N N N -18.194 -3.676 -5.862 -2.233 -3.454 -1.179 HAQ 9HN 55 9HN HAR H21 H 0 1 N N N -20.349 -2.517 -6.323 -1.285 -3.094 -3.415 HAR 9HN 56 9HN HAX H22 H 0 1 N N N -23.196 -1.283 -8.205 0.090 -3.158 -4.930 HAX 9HN 57 9HN HAY H23 H 0 1 N N N -22.554 -2.411 -6.965 -1.061 -1.814 -5.126 HAY 9HN 58 9HN HAZ H24 H 0 1 N N N -21.670 -0.894 -7.342 0.479 -1.803 -6.018 HAZ 9HN 59 9HN HAT H25 H 0 1 N N N -19.997 -3.646 -10.444 1.386 -0.170 -1.828 HAT 9HN 60 9HN HAL H26 H 0 1 N N N -17.654 -6.331 -12.839 2.214 1.538 1.876 HAL 9HN 61 9HN HAM H27 H 0 1 N N N -17.349 -5.354 -15.057 4.664 1.732 1.809 HAM 9HN 62 9HN HAO H28 H 0 1 N N N -17.152 -1.338 -13.303 4.896 -1.806 -0.567 HAO 9HN 63 9HN HAP H29 H 0 1 N N N -17.499 -2.393 -10.943 2.447 -2.019 -0.505 HAP 9HN 64 # 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 9HN CLA CAN SING N N 1 9HN CAN CAM DOUB Y N 2 9HN CAN CAO SING Y N 3 9HN CAM CAL SING Y N 4 9HN CAO CAP DOUB Y N 5 9HN CAL CAK DOUB Y N 6 9HN CBI CBF SING N N 7 9HN CAP CAK SING Y N 8 9HN CAK CAD SING N N 9 9HN CBF CBH SING N N 10 9HN CBF CBG SING N N 11 9HN CBF OBD SING N N 12 9HN OBE CBA DOUB N N 13 9HN CAD NAE DOUB N N 14 9HN CAD CAC SING N N 15 9HN CBA OBD SING N N 16 9HN CBA CBD SING N N 17 9HN NAE CAF SING N N 18 9HN CAT CAC DOUB Y N 19 9HN CAT CAS SING Y N 20 9HN CBD CAF SING N N 21 9HN CBD CAZ SING N N 22 9HN CAC CAB SING Y N 23 9HN CAF CAG SING N N 24 9HN OAV CAS SING N N 25 9HN OAV CAW SING N N 26 9HN CAS CAR DOUB Y N 27 9HN CAG NAA SING Y N 28 9HN CAG NAH DOUB Y N 29 9HN CAZ CBB SING N N 30 9HN CAB NAA SING N N 31 9HN CAB CAQ DOUB Y N 32 9HN NAA CAJ SING Y N 33 9HN NAH NAI SING Y N 34 9HN CAR CAQ SING Y N 35 9HN CBB CBC DOUB N N 36 9HN CAJ NAI DOUB Y N 37 9HN CAJ CAU SING N N 38 9HN CBG HBI SING N N 39 9HN CBG HBG SING N N 40 9HN CBG HBH SING N N 41 9HN CBH HBJ SING N N 42 9HN CBH HBK SING N N 43 9HN CBH HBL SING N N 44 9HN CBI HBN SING N N 45 9HN CBI HBO SING N N 46 9HN CBI HBM SING N N 47 9HN CBD H1 SING N N 48 9HN CAZ HA0 SING N N 49 9HN CAZ HA1 SING N N 50 9HN CBB HBB SING N N 51 9HN CBC HBC SING N N 52 9HN CBC HBD SING N N 53 9HN CAF HAF SING N N 54 9HN CAU HAV SING N N 55 9HN CAU HAW SING N N 56 9HN CAU HAU SING N N 57 9HN CAQ HAQ SING N N 58 9HN CAR HAR SING N N 59 9HN CAW HAX SING N N 60 9HN CAW HAY SING N N 61 9HN CAW HAZ SING N N 62 9HN CAT HAT SING N N 63 9HN CAL HAL SING N N 64 9HN CAM HAM SING N N 65 9HN CAO HAO SING N N 66 9HN CAP HAP SING N N 67 # 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 9HN InChI InChI 1.03 "InChI=1S/C27H29ClN4O3/c1-7-8-20(26(33)35-27(3,4)5)24-25-31-30-16(2)32(25)22-14-13-19(34-6)15-21(22)23(29-24)17-9-11-18(28)12-10-17/h7,9-15,20,24H,1,8H2,2-6H3/t20-,24+/m1/s1" 9HN InChIKey InChI 1.03 AUNFEHAUQMKWPP-YKSBVNFPSA-N 9HN SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n3c(C)nnc3[C@@H](N=C(c4ccc(Cl)cc4)c2c1)[C@@H](CC=C)C(=O)OC(C)(C)C" 9HN SMILES CACTVS 3.385 "COc1ccc2n3c(C)nnc3[CH](N=C(c4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)C" 9HN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC" 9HN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC" # 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 9HN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9HN "Create component" 2017-05-24 EBI 9HN "Initial release" 2018-02-14 RCSB #