G96728HK
has sequence: WURCS=2.0/4,4,3/[a1122h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a2112h-1a_1-5]/1-2-3-4/a2-b1_b4-c1_c3-d1
in carbohydrate format: carbohydrate format wurcs
sdf: md.pdb OpenBabel05162411263D 93 96 0 0 1 0 0 0 0 0999 V2000 22.6800 19.6800 21.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2800 20.0200 22.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2100 20.9900 22.7800 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2100 20.5900 22.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9300 21.2500 24.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6600 22.1600 25.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6500 21.7500 25.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0000 22.2800 26.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9400 22.5000 26.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5500 23.0800 26.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0900 21.0900 27.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6200 21.1900 28.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9500 23.4600 24.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0900 24.1300 24.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0800 24.0700 24.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2600 24.7800 24.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3400 23.1700 22.9200 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1900 22.5000 22.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6000 24.5100 22.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 24.4400 21.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2100 22.4100 22.1200 C 0 0 2 0 0 0 0 0 0 0 0 0 23.4900 22.2700 21.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8900 23.1300 22.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9600 22.8500 21.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2100 21.8400 20.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1700 23.8700 19.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5100 23.4300 18.7200 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8000 22.4200 18.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0100 24.4600 17.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7900 25.4800 18.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5600 24.3000 16.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4200 24.2600 17.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8700 24.7400 16.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9600 23.5500 19.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7100 24.5800 19.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5900 22.6700 20.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6300 21.6200 19.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2200 23.0100 20.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1300 23.9600 20.7700 H 0 0 0 0 0 0 0 [cell cut: 6351 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 "beta-D-galactopyranose-(1-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose" 707.630 1 ? ? ? ? 2 non-polymer syn ? ? 1 ? ? ? ? # _pdbx_nonpoly_scheme.asym_id B _pdbx_nonpoly_scheme.entity_id 2 _pdbx_nonpoly_scheme.mon_id ROH _pdbx_nonpoly_scheme.ndb_seq_num 1 _pdbx_nonpoly_scheme.pdb_seq_num 1 _pdbx_nonpoly_scheme.auth_seq_num 1 _pdbx_nonpoly_scheme.pdb_mon_id ROH _pdbx_nonpoly_scheme.auth_mon_id ROH _pdbx_nonpoly_scheme.pdb_strand_id ? _pdbx_nonpoly_scheme.pdb_ins_code . # 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 GAL "D-saccharide, beta linking" . beta-D-galactopyranose "beta-D-galactose; D-galactose; galactose" "C6 H12 O6" 180.156 MAN "D-saccharide, alpha linking" . alpha-D-mannopyranose "alpha-D-mannose; D-mannose; mannose" "C6 H12 O6" 180.156 NAG "D-saccharide, beta linking" . 2-acetamido-2-deoxy-beta-D-glucopyranose "N-acetyl-beta-D-glucosamine; 2-acetamido-2-deoxy-beta-D-glucose; 2-acetamido-2-deoxy-D-glucose; 2-acetamido-2-deoxy-glucose; N-ACETYL-D-GLUCOSAMINE" "C8 H15 N O6" 221.208 ROH non-polymer . "UNKNOWN LIGAND" ? ? ? # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_con[cell cut: 16114 characters, first 2000 kept]
pdb: LINK O1 ROH A 1 C1 2MB A 2 1.43 LINK O2 2MB A 2 C1 4YB A 3 1.46 LINK O4 4YB A 3 C1 3LB A 4 1.46 LINK O3 3LB A 4 C1 0LA A 5 1.46 ATOM 1 HO1 ROH 1 22.680 19.680 21.430 1.00 0.00 H ATOM 2 O1 ROH 1 22.280 20.020 22.230 1.00 0.00 O ATOM 3 C1 MAN 2 23.210 20.990 22.780 1.00 0.00 C ATOM 4 H1 MAN 2 24.210 20.590 22.660 1.00 0.00 H ATOM 5 O5 MAN 2 22.930 21.250 24.200 1.00 0.00 O ATOM 6 C5 MAN 2 23.660 22.160 25.060 1.00 0.00 C ATOM 7 H5 MAN 2 24.650 21.750 25.250 1.00 0.00 H ATOM 8 C6 MAN 2 23.000 22.280 26.440 1.00 0.00 C ATOM 9 H62 MAN 2 21.940 22.500 26.310 1.00 0.00 H ATOM 10 H61 MAN 2 23.550 23.080 26.930 1.00 0.00 H ATOM 11 O6 MAN 2 23.090 21.090 27.220 1.00 0.00 O ATOM 12 H6O MAN 2 22.620 21.190 28.050 1.00 0.00 H ATOM 13 C4 MAN 2 23.950 23.460 24.400 1.00 0.00 C ATOM 14 H4 MAN 2 23.090 24.130 24.500 1.00 0.00 H ATOM 15 O4 MAN 2 25.080 24.070 24.970 1.00 0.00 O ATOM 16 H4O MAN 2 25.260 24.780 24.350 1.00 0.00 H ATOM 17 C3 MAN 2 24.340 23.170 22.920 1.00 0.00 C ATOM 18 H3 MAN 2 25.190 22.500 22.750 1.00 0.00 H ATOM 19 O3 MAN 2 24.600 24.510 22.450 1.00 0.00 O ATOM 20 H3O MAN 2 25.020 24.440 21.590 1.00 0.00 H ATOM 21 C2 MAN 2 23.210 22.410 22.120 1.00 0.00 C ATOM 22 H2 MAN 2 23.490 22.270 21.070 1.00 0.00 H ATOM 23 O2 MAN 2 21.890 23.130 22.190 1.00 0.00 O ATOM 24 C1 NAG 3 20.960 22.850 21.020 1.00 0.00 C ATOM 25 H1 NAG 3 21.210 21.840 20.690 1.00 0.00 H ATOM 26 O5 NAG 3 21.170 23.870 19.950 1.00 0.00 O ATOM 27 C5 NAG 3 20.510 23.430 18.720 1.00 0.00 C ATOM 28 H5 NAG 3 20.800 22.420 18.410 1.00 0.00 H ATOM 29 C6 NAG 3 21.010 24.460 17.740 1.00 0.00 C ATOM 30 H62 NAG 3 20.790 25.480 18.040 1.00 0.00 H ATOM 31 H61 NAG 3 20.560 24.300 16.760 1.00 0.00 H ATOM 32 O6 NAG 3 22.420 24.260 17.590 1.00 0.00 O ATOM 33 H6O NAG 3 22.870 24.740 16.900 1.00 0.00 H ATOM 34 C4 NAG 3 18.960 23.550 19.010 1.00 0.00 C ATOM 35 H4 NAG 3 18.710 24.580 19.230 1.00 0.00 H ATOM 36 C3 NAG 3 18.590 22.670 20.260 1.00 0.00 C ATOM 37 H3 NAG 3 18.630 21.620 19.960 1.00 0.00 H ATOM 38 O3 NAG 3 17.22[cell cut: 6279 characters, first 2000 kept]