G18746MM
has sequence: WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*OCC/3=O_3*OCC/3=O_4*OCC/3=O][a2122h-1b_1-5_3*OCC/3=O_4*OCC/3=O_6*OCC/3=O][a2122h-1b_1-5_2*OCC/3=O_3*OCC/3=O_4*OCC/3=O_6*OCC/3=O]/1-2-3/a6-b1_b2-c1
in carbohydrate format: carbohydrate format wurcs
sdf: md.pdb OpenBabel05162412363D 116118 0 0 1 0 0 0 0 0999 V2000 19.5600 30.8400 11.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0200 30.0700 11.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2700 29.2300 12.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9400 29.7200 12.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9800 28.0400 11.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5000 27.1900 12.8400 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1700 27.7700 13.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3600 26.0900 12.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6700 25.4600 11.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7000 25.5100 13.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4900 26.5200 11.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2000 26.7600 13.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5600 26.2500 12.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6400 25.8500 14.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4400 27.9000 14.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1100 28.5700 14.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2700 27.5200 14.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9500 28.7500 12.8500 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4100 28.2000 12.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1700 29.9100 13.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0900 30.1700 12.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0100 30.8900 11.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9000 29.2500 13.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1700 28.2100 13.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1700 29.4000 12.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4400 29.6700 13.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0400 28.1100 15.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6500 29.0900 16.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8400 27.4600 16.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0900 26.4500 17.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0200 27.4400 16.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5100 28.1300 17.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9500 24.7500 14.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9600 24.7100 15.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6000 23.4600 14.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5200 23.3700 13.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2500 22.5500 14.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6700 23.5700 14.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7400 26.5000 12.3600 C 0 0 2 0 0 0 0[cell cut: 8084 characters, first 2000 kept]
cif: data_MD_SNFG # _pdbx_database_status.entry_id MD_SNFG _pdbx_database_status.status_code . _pdbx_database_status.status_code_sf ? _pdbx_database_status.status_code_mr ? _pdbx_database_status.status_code_cs ? _pdbx_database_status.recvd_initial_deposition_date ? _pdbx_database_status.status_code_nmr_data ? _pdbx_database_status.deposit_site ? _pdbx_database_status.process_site ? _pdbx_database_status.SG_entry ? _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.methods_development_category ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details 1 branched man "alpha-D-glucopyranose-(1-2)-alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose" 504.438 1 ? ? ? ? 2 non-polymer syn ? ? 1 ? ? ? ? 3 non-polymer syn "ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)" 972.844 10 ? ? ? ? # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 ROH 1 1 1 ROH ROH ? . C 3 ACX 1 3 3 ACX ACX ? . D 3 ACX 1 4 4 ACX ACX ? . E 3 ACX 1 5 5 ACX ACX ? . F 3 ACX 1 8 8 ACX ACX ? . G 3 ACX 1 9 9 ACX ACX ? . H 3 ACX 1 10 10 ACX ACX ? . I 3 ACX 1 11 11 ACX ACX ? . J 3 ACX 1 12 12 ACX ACX ? . K 3 ACX 1 13 13 ACX ACX ? . L 3 ACX 1 14 14 ACX ACX ? . # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight ACX saccharide . "ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)" ? "C36 H60 O30" 972.844 GLC "D-saccharide, alpha linking" . alpha-D-glucopyranose "alpha-D-glucose; D-glucose; glucose" "C6 H12 O6" 180.156 ROH non-polymer . "UNKNOWN LIGAND" ? ? ? # loop_ _struct_conn.id _struct_conn.conn_t[cell cut: 41971 characters, first 2000 kept]
pdb: LINK O1 ROH A 1 C1 PGB A 2 1.43 LINK O6 PGB A 2 C1 PGB A 6 1.46 LINK O4 PGB A 2 C1A ACX A 5 1.32 LINK O3 PGB A 2 C1A ACX A 4 1.32 LINK O2 PGB A 2 C1A ACX A 3 1.32 LINK O6 PGB A 6 C1A ACX A 14 1.32 LINK O4 PGB A 6 C1A ACX A 13 1.32 LINK O3 PGB A 6 C1A ACX A 12 1.32 LINK O2 PGB A 6 C1 PGB A 7 1.46 LINK O6 PGB A 7 C1A ACX A 11 1.32 LINK O4 PGB A 7 C1A ACX A 10 1.32 LINK O3 PGB A 7 C1A ACX A 9 1.32 LINK O2 PGB A 7 C1A ACX A 8 1.32 ATOM 1 HO1 ROH 1 19.560 30.840 11.260 1.00 0.00 H ATOM 2 O1 ROH 1 19.020 30.070 11.070 1.00 0.00 O ATOM 3 C1 GLC 2 19.270 29.230 12.190 1.00 0.00 C ATOM 4 H1 GLC 2 19.940 29.720 12.900 1.00 0.00 H ATOM 5 O5 GLC 2 19.980 28.040 11.760 1.00 0.00 O ATOM 6 C5 GLC 2 20.500 27.190 12.840 1.00 0.00 C ATOM 7 H5 GLC 2 21.170 27.770 13.480 1.00 0.00 H ATOM 8 C6 GLC 2 21.360 26.090 12.270 1.00 0.00 C ATOM 9 H62 GLC 2 20.670 25.460 11.710 1.00 0.00 H ATOM 10 H61 GLC 2 21.700 25.510 13.130 1.00 0.00 H ATOM 11 O6 GLC 2 22.490 26.520 11.530 1.00 0.00 O ATOM 12 C4 GLC 2 19.200 26.760 13.530 1.00 0.00 C ATOM 13 H4 GLC 2 18.560 26.250 12.820 1.00 0.00 H ATOM 14 O4 GLC 2 19.640 25.850 14.630 1.00 0.00 O ATOM 15 C3 GLC 2 18.440 27.900 14.020 1.00 0.00 C ATOM 16 H3 GLC 2 19.110 28.570 14.560 1.00 0.00 H ATOM 17 O3 GLC 2 17.270 27.520 14.820 1.00 0.00 O ATOM 18 C2 GLC 2 17.950 28.750 12.850 1.00 0.00 C ATOM 19 H2 GLC 2 17.410 28.200 12.080 1.00 0.00 H ATOM 20 O2 GLC 2 17.170 29.910 13.360 1.00 0.00 O ATOM 21 C1A ACX 3 16.090 30.170 12.690 1.00 0.00 C ATOM 22 O1A ACX 3 16.010 30.890 11.690 1.00 0.00 O ATOM 23 C2A ACX 3 14.900 29.250 13.100 1.00 0.00 C ATOM 24 H1A ACX 3 15.170 28.210 13.280 1.00 0.00 H ATOM 25 H2A ACX 3 14.170 29.400 12.310 1.00 0.00 H ATOM 26 H3A ACX 3 14.440 29.670 13.990 1.00 0.00 H ATOM 27 C1A ACX 4 17.040 28.110 15.990 1.00 0.00 C ATOM 28 O1A ACX 4 17.650 29.090 16.520 1.00 0.00 O ATOM 29 C2A ACX 4 15.840 27.460 16.720 1.00 0.00 C ATOM 30 H1A ACX 4 16.090 26.450 17.040 1.00 0.00 H ATOM 31 H2A ACX 4 15.020 27.440 16.000 1.00 0.00 H ATOM 32 H3A AC[cell cut: 8186 characters, first 2000 kept]