G31513EC
has sequence: WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1a_1-5][a1122h-1b_1-5]/1-2-3/a3-b1_b4-c1
in carbohydrate format: carbohydrate format wurcs
sdf: md.pdb OpenBabel05162410193D 72 74 0 0 1 0 0 0 0 0999 V2000 11.0800 14.9100 20.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6500 14.0700 20.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 13.3100 21.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2100 12.3100 21.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8500 14.0200 22.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6900 13.2600 23.4700 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1600 12.3300 23.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8200 14.1800 24.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7700 15.2300 24.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8000 14.0400 25.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8000 13.7300 25.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9400 13.8400 25.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9900 13.0800 22.7800 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5800 14.0000 22.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6600 12.1100 23.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3600 12.6200 23.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9100 12.4600 21.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6700 11.4000 21.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8700 13.1600 20.4600 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2200 14.1600 20.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5300 12.4400 19.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2700 11.4800 19.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3900 12.9700 18.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5200 14.1800 17.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2200 11.9900 16.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4300 11.2600 17.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0300 12.6000 16.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1600 11.4500 16.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1400 12.5000 20.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1700 11.5000 20.6700 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6400 11.6000 21.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3300 11.7800 19.6700 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2200 11.3100 20.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5000 13.2500 19.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6700 13.5100 20.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0600 11.2200 18.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2900 11.8100 17.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2900 11.2200 17.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5600 12.1200 17.3700 H 0 0 0 0 0 0 0 [cell cut: 4893 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-mannopyranose-(1-4)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose" 545.490 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_conn.pdbx_leaving_atom_flag _str[cell cut: 14319 characters, first 2000 kept]
pdb: LINK O1 ROH A 1 C1 3YB A 2 1.43 LINK O3 3YB A 2 C1 4LA A 3 1.46 LINK O4 4LA A 3 C1 0MB A 4 1.46 ATOM 1 HO1 ROH 1 11.080 14.910 20.390 1.00 0.00 H ATOM 2 O1 ROH 1 10.650 14.070 20.540 1.00 0.00 O ATOM 3 C1 NAG 2 11.620 13.310 21.300 1.00 0.00 C ATOM 4 H1 NAG 2 11.210 12.310 21.440 1.00 0.00 H ATOM 5 O5 NAG 2 11.850 14.020 22.570 1.00 0.00 O ATOM 6 C5 NAG 2 12.690 13.260 23.470 1.00 0.00 C ATOM 7 H5 NAG 2 12.160 12.330 23.710 1.00 0.00 H ATOM 8 C6 NAG 2 12.820 14.180 24.720 1.00 0.00 C ATOM 9 H62 NAG 2 12.770 15.230 24.430 1.00 0.00 H ATOM 10 H61 NAG 2 13.800 14.040 25.190 1.00 0.00 H ATOM 11 O6 NAG 2 11.800 13.730 25.570 1.00 0.00 O ATOM 12 H6O NAG 2 10.940 13.840 25.150 1.00 0.00 H ATOM 13 C4 NAG 2 13.990 13.080 22.780 1.00 0.00 C ATOM 14 H4 NAG 2 14.580 14.000 22.830 1.00 0.00 H ATOM 15 O4 NAG 2 14.660 12.110 23.540 1.00 0.00 O ATOM 16 H4O NAG 2 15.360 12.620 23.980 1.00 0.00 H ATOM 17 C3 NAG 2 13.910 12.460 21.320 1.00 0.00 C ATOM 18 H3 NAG 2 13.670 11.400 21.380 1.00 0.00 H ATOM 19 C2 NAG 2 12.870 13.160 20.460 1.00 0.00 C ATOM 20 H2 NAG 2 13.220 14.160 20.190 1.00 0.00 H ATOM 21 N2 NAG 2 12.530 12.440 19.240 1.00 0.00 N ATOM 22 H2N NAG 2 12.270 11.480 19.420 1.00 0.00 H ATOM 23 C2N NAG 2 12.390 12.970 18.080 1.00 0.00 C ATOM 24 O2N NAG 2 12.520 14.180 17.990 1.00 0.00 O ATOM 25 CME NAG 2 12.220 11.990 16.890 1.00 0.00 C ATOM 26 H3M NAG 2 11.430 11.260 17.080 1.00 0.00 H ATOM 27 H2M NAG 2 12.030 12.600 16.010 1.00 0.00 H ATOM 28 H1M NAG 2 13.160 11.450 16.870 1.00 0.00 H ATOM 29 O3 NAG 2 15.140 12.500 20.530 1.00 0.00 O ATOM 30 C1 GAL 3 16.170 11.500 20.670 1.00 0.00 C ATOM 31 H1 GAL 3 16.640 11.600 21.650 1.00 0.00 H ATOM 32 C2 GAL 3 17.330 11.780 19.670 1.00 0.00 C ATOM 33 H2 GAL 3 18.220 11.310 20.090 1.00 0.00 H ATOM 34 O2 GAL 3 17.500 13.250 19.660 1.00 0.00 O ATOM 35 H2O GAL 3 17.670 13.510 20.570 1.00 0.00 H ATOM 36 C3 GAL 3 17.060 11.220 18.280 1.00 0.00 C ATOM 37 H3 GAL 3 16.290 11.810 17.790 1.00 0.00 H ATOM 38 O3 GAL 3 18.290 11.220 17.570 1.00 0.00 O [cell cut: 4821 characters, first 2000 kept]