data_9VG # _chem_comp.id 9VG _chem_comp.name "methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H19 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-14 _chem_comp.pdbx_modified_date 2018-06-01 _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 493.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9VG _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 5W27 _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 9VG CAA C1 C 0 1 N N N -8.900 6.929 -2.165 -8.900 6.929 -2.165 CAA 9VG 1 9VG OAU O1 O 0 1 N N N -9.057 6.230 -3.396 -9.057 6.230 -3.396 OAU 9VG 2 9VG CAW C2 C 0 1 N N N -10.064 6.663 -4.200 -10.064 6.663 -4.200 CAW 9VG 3 9VG OAC O2 O 0 1 N N N -10.621 7.763 -4.138 -10.621 7.763 -4.138 OAC 9VG 4 9VG CAN C3 C 0 1 N N N -10.401 5.614 -5.235 -10.401 5.614 -5.235 CAN 9VG 5 9VG CAX C4 C 0 1 N N N -11.495 5.758 -6.285 -11.495 5.758 -6.285 CAX 9VG 6 9VG CAB C5 C 0 1 N N N -12.365 7.025 -6.351 -12.365 7.025 -6.351 CAB 9VG 7 9VG CBJ C6 C 0 1 N N S -11.790 4.582 -7.242 -11.790 4.582 -7.242 CBJ 9VG 8 9VG OAV O3 O 0 1 N N N -12.208 5.022 -8.558 -12.208 5.022 -8.558 OAV 9VG 9 9VG CBK C7 C 0 1 N N S -10.985 4.238 -8.527 -10.985 4.238 -8.527 CBK 9VG 10 9VG CAZ C8 C 0 1 Y N N -11.235 2.963 -9.138 -11.235 2.963 -9.138 CAZ 9VG 11 9VG CAS C9 C 0 1 Y N N -10.511 2.551 -10.268 -10.511 2.551 -10.268 CAS 9VG 12 9VG CAY C10 C 0 1 Y N N -10.803 1.347 -10.887 -10.803 1.347 -10.887 CAY 9VG 13 9VG OAF O4 O 0 1 N N N -10.065 0.963 -11.971 -10.065 0.963 -11.971 OAF 9VG 14 9VG CBF C11 C 0 1 Y N N -11.827 0.502 -10.428 -11.827 0.502 -10.428 CBF 9VG 15 9VG CBB C12 C 0 1 N N N -12.089 -0.725 -11.081 -12.089 -0.725 -11.081 CBB 9VG 16 9VG OAD O5 O 0 1 N N N -11.422 -1.047 -12.078 -11.422 -1.047 -12.078 OAD 9VG 17 9VG CBD C13 C 0 1 Y N N -13.101 -1.578 -10.584 -13.101 -1.578 -10.584 CBD 9VG 18 9VG CAQ C14 C 0 1 Y N N -13.381 -2.806 -11.214 -13.381 -2.806 -11.214 CAQ 9VG 19 9VG CAO C15 C 0 1 Y N N -14.387 -3.657 -10.733 -14.387 -3.657 -10.733 CAO 9VG 20 9VG CAP C16 C 0 1 Y N N -15.132 -3.285 -9.617 -15.132 -3.285 -9.617 CAP 9VG 21 9VG CAR C17 C 0 1 Y N N -14.870 -2.061 -8.983 -14.870 -2.061 -8.983 CAR 9VG 22 9VG CBE C18 C 0 1 Y N N -13.856 -1.202 -9.454 -13.856 -1.202 -9.454 CBE 9VG 23 9VG CBC C19 C 0 1 N N N -13.621 0.023 -8.813 -13.621 0.023 -8.813 CBC 9VG 24 9VG OAE O6 O 0 1 N N N -14.315 0.329 -7.818 -14.315 0.329 -7.818 OAE 9VG 25 9VG CBG C20 C 0 1 Y N N -12.588 0.886 -9.292 -12.588 0.886 -9.292 CBG 9VG 26 9VG CBA C21 C 0 1 Y N N -12.299 2.115 -8.673 -12.299 2.115 -8.673 CBA 9VG 27 9VG NAT N1 N 0 1 N N N -13.065 2.512 -7.533 -13.065 2.512 -7.533 NAT 9VG 28 9VG CBI C22 C 0 1 N N S -12.392 3.353 -6.522 -12.392 3.353 -6.522 CBI 9VG 29 9VG CAK C23 C 0 1 N N N -11.135 2.713 -5.974 -11.135 2.713 -5.974 CAK 9VG 30 9VG CAI C24 C 0 1 N N N -10.050 2.196 -5.549 -10.050 2.196 -5.549 CAI 9VG 31 9VG CAM C25 C 0 1 N N N -8.738 1.631 -5.085 -8.738 1.631 -5.085 CAM 9VG 32 9VG CAL C26 C 0 1 N N N -7.670 2.146 -5.878 -7.670 2.146 -5.878 CAL 9VG 33 9VG CAH C27 C 0 1 N N N -8.234 3.102 -6.841 -8.234 3.102 -6.841 CAH 9VG 34 9VG CAJ C28 C 0 1 N N N -8.780 3.884 -7.646 -8.780 3.884 -7.646 CAJ 9VG 35 9VG CBH C29 C 0 1 N N R -9.491 4.835 -8.575 -9.491 4.835 -8.575 CBH 9VG 36 9VG OAG O7 O 0 1 N N N -8.918 4.956 -9.871 -8.918 4.956 -9.871 OAG 9VG 37 9VG H1 H1 H 0 1 N N N -8.061 6.495 -1.601 -8.061 6.495 -1.601 H1 9VG 38 9VG H2 H2 H 0 1 N N N -8.694 7.990 -2.370 -8.694 7.990 -2.370 H2 9VG 39 9VG H3 H3 H 0 1 N N N -9.823 6.842 -1.574 -9.823 6.842 -1.574 H3 9VG 40 9VG H4 H4 H 0 1 N N N -9.827 4.699 -5.230 -9.826 4.700 -5.230 H4 9VG 41 9VG H5 H5 H 0 1 N N N -12.013 7.751 -5.603 -12.013 7.751 -5.603 H5 9VG 42 9VG H6 H6 H 0 1 N N N -12.292 7.468 -7.355 -12.292 7.468 -7.355 H6 9VG 43 9VG H7 H7 H 0 1 N N N -13.412 6.762 -6.142 -13.412 6.762 -6.142 H7 9VG 44 9VG H8 H8 H 0 1 N N N -9.721 3.177 -10.657 -9.721 3.177 -10.657 H8 9VG 45 9VG H9 H9 H 0 1 N N N -10.378 0.123 -12.286 -10.378 0.123 -12.286 H9 9VG 46 9VG H10 H10 H 0 1 N N N -12.811 -3.098 -12.083 -12.811 -3.098 -12.083 H10 9VG 47 9VG H11 H11 H 0 1 N N N -14.583 -4.597 -11.227 -14.583 -4.597 -11.226 H11 9VG 48 9VG H12 H12 H 0 1 N N N -15.908 -3.936 -9.241 -15.908 -3.935 -9.241 H12 9VG 49 9VG H13 H13 H 0 1 N N N -15.454 -1.773 -8.121 -15.454 -1.773 -8.121 H13 9VG 50 9VG H14 H14 H 0 1 N N N -13.858 3.021 -7.867 -13.858 3.021 -7.867 H14 9VG 51 9VG H15 H15 H 0 1 N N N -13.075 3.660 -5.716 -13.075 3.660 -5.716 H15 9VG 52 9VG H16 H16 H 0 1 N N N -8.620 0.935 -4.268 -8.620 0.935 -4.268 H16 9VG 53 9VG H18 H18 H 0 1 N N N -6.627 1.879 -5.786 -6.627 1.880 -5.786 H18 9VG 54 9VG H20 H20 H 0 1 N N N -9.523 5.825 -8.096 -9.523 5.825 -8.096 H20 9VG 55 9VG H21 H21 H 0 1 N N N -8.041 5.315 -9.798 -8.041 5.315 -9.798 H21 9VG 56 # 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 9VG OAD CBB DOUB N N 1 9VG OAF CAY SING N N 2 9VG CAQ CAO DOUB Y N 3 9VG CAQ CBD SING Y N 4 9VG CBB CBD SING N N 5 9VG CBB CBF SING N N 6 9VG CAY CBF DOUB Y N 7 9VG CAY CAS SING Y N 8 9VG CAO CAP SING Y N 9 9VG CBD CBE DOUB Y N 10 9VG CBF CBG SING Y N 11 9VG CAS CAZ DOUB Y N 12 9VG OAG CBH SING N N 13 9VG CAP CAR DOUB Y N 14 9VG CBE CAR SING Y N 15 9VG CBE CBC SING N N 16 9VG CBG CBC SING N N 17 9VG CBG CBA DOUB Y N 18 9VG CAZ CBA SING Y N 19 9VG CAZ CBK SING N N 20 9VG CBC OAE DOUB N N 21 9VG CBA NAT SING N N 22 9VG CBH CBK SING N N 23 9VG CBH CAJ SING N N 24 9VG OAV CBK SING N N 25 9VG OAV CBJ SING N N 26 9VG CBK CBJ SING N N 27 9VG CAJ CAH TRIP N N 28 9VG NAT CBI SING N N 29 9VG CBJ CBI SING N N 30 9VG CBJ CAX SING N N 31 9VG CAH CAL SING N N 32 9VG CBI CAK SING N N 33 9VG CAB CAX SING N N 34 9VG CAX CAN DOUB N E 35 9VG CAK CAI TRIP N N 36 9VG CAL CAM DOUB N Z 37 9VG CAI CAM SING N N 38 9VG CAN CAW SING N N 39 9VG CAW OAC DOUB N N 40 9VG CAW OAU SING N N 41 9VG OAU CAA SING N N 42 9VG CAA H1 SING N N 43 9VG CAA H2 SING N N 44 9VG CAA H3 SING N N 45 9VG CAN H4 SING N N 46 9VG CAB H5 SING N N 47 9VG CAB H6 SING N N 48 9VG CAB H7 SING N N 49 9VG CAS H8 SING N N 50 9VG OAF H9 SING N N 51 9VG CAQ H10 SING N N 52 9VG CAO H11 SING N N 53 9VG CAP H12 SING N N 54 9VG CAR H13 SING N N 55 9VG NAT H14 SING N N 56 9VG CBI H15 SING N N 57 9VG CAM H16 SING N N 58 9VG CAL H18 SING N N 59 9VG CBH H20 SING N N 60 9VG OAG H21 SING N N 61 # 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 9VG SMILES ACDLabs 12.01 "COC(=O)[C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)cc(c4c6C(c5c(C4=O)cccc5)=O)O" 9VG InChI InChI 1.03 "InChI=1S/C29H19NO7/c1-15(13-22(33)36-2)28-20-11-5-3-4-6-12-21(32)29(28,37-28)18-14-19(31)23-24(25(18)30-20)27(35)17-10-8-7-9-16(17)26(23)34/h3-4,7-10,13-14,20-21,30-32H,1-2H3/b4-3-,15-13+/t20-,21+,28-,29-/m0/s1" 9VG InChIKey InChI 1.03 VNWTWPJYWHYMNF-PUHZCEAISA-N 9VG SMILES_CANONICAL CACTVS 3.385 "COC(=O)\C=C(/C)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45" 9VG SMILES CACTVS 3.385 "COC(=O)C=C(C)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45" 9VG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=C\C(=O)OC)/[C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)O" 9VG SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CC(=O)OC)C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)O" # 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 9VG "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-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 9VG "Create component" 2017-06-14 RCSB 9VG "Initial release" 2018-06-06 RCSB #