G40890MW
has sequence: WURCS=2.0/3,4,3/[a1122h-1b_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-2-3-3/a4-b1_b4-c1_c3-d1
in carbohydrate format: carbohydrate format wurcs
sdf: md.pdb OpenBabel05162412033D 99102 0 0 1 0 0 0 0 0999 V2000 16.8400 20.3600 18.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0400 21.2900 18.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4500 21.3800 18.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8400 20.6700 18.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9100 21.0700 20.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3800 21.1600 20.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7700 20.3700 19.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7100 20.8000 21.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1100 21.3800 22.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7200 21.0900 22.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4600 19.3900 22.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6400 19.3600 22.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8900 22.5700 19.8800 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5600 23.3300 20.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3800 22.8000 18.4600 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7100 21.9800 17.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9400 24.1000 18.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6300 24.8200 18.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8400 22.8100 18.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7100 23.0500 17.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2600 23.7800 19.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4000 23.6500 20.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2400 24.5400 18.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0300 24.9100 17.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1400 24.7800 20.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2300 24.0000 20.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1400 24.6800 19.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2800 25.7200 20.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4100 22.4700 19.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0800 23.7300 20.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4900 24.6200 19.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4600 23.7200 19.3100 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9500 24.7000 19.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2900 23.3800 17.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4600 22.4200 17.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9700 24.3000 16.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8200 23.8300 15.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7200 24.7100 14.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7400 23.3000 15.2500 H 0 0 0 0 0 0 0 [cell cut: 6749 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-(1-3)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-mannopyranose" 748.682 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 BM3 "D-saccharide, alpha linking" . 2-acetamido-2-deoxy-alpha-D-mannopyranose "N-acetyl-alpha-D-mannosamine; 2-acetamido-2-deoxy-alpha-D-mannose; 2-acetamido-2-deoxy-D-mannose; 2-acetamido-2-deoxy-mannose; 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE" "C8 H15 N O6" 221.208 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-ace[cell cut: 16949 characters, first 2000 kept]
pdb: LINK O1 ROH A 1 C1 4WB A 2 1.43 LINK O4 4WB A 2 C1 4YA A 3 1.46 LINK O4 4YA A 3 C1 3MB A 4 1.46 LINK O3 3MB A 4 C1 0MB A 5 1.46 ATOM 1 HO1 ROH 1 16.840 20.360 18.870 1.00 0.00 H ATOM 2 O1 ROH 1 17.040 21.290 18.750 1.00 0.00 O ATOM 3 C1 BM3 2 18.450 21.380 18.810 1.00 0.00 C ATOM 4 H1 BM3 2 18.840 20.670 18.080 1.00 0.00 H ATOM 5 O5 BM3 2 18.910 21.070 20.220 1.00 0.00 O ATOM 6 C5 BM3 2 20.380 21.160 20.400 1.00 0.00 C ATOM 7 H5 BM3 2 20.770 20.370 19.760 1.00 0.00 H ATOM 8 C6 BM3 2 20.710 20.800 21.850 1.00 0.00 C ATOM 9 H62 BM3 2 20.110 21.380 22.560 1.00 0.00 H ATOM 10 H61 BM3 2 21.720 21.090 22.140 1.00 0.00 H ATOM 11 O6 BM3 2 20.460 19.390 22.140 1.00 0.00 O ATOM 12 H6O BM3 2 19.640 19.360 22.640 1.00 0.00 H ATOM 13 C4 BM3 2 20.890 22.570 19.880 1.00 0.00 C ATOM 14 H4 BM3 2 20.560 23.330 20.580 1.00 0.00 H ATOM 15 C3 BM3 2 20.380 22.800 18.460 1.00 0.00 C ATOM 16 H3 BM3 2 20.710 21.980 17.810 1.00 0.00 H ATOM 17 O3 BM3 2 20.940 24.100 18.050 1.00 0.00 O ATOM 18 H3O BM3 2 20.630 24.820 18.610 1.00 0.00 H ATOM 19 C2 BM3 2 18.840 22.810 18.430 1.00 0.00 C ATOM 20 H2 BM3 2 18.710 23.050 17.370 1.00 0.00 H ATOM 21 N2 BM3 2 18.260 23.780 19.330 1.00 0.00 N ATOM 22 H2N BM3 2 18.400 23.650 20.320 1.00 0.00 H ATOM 23 C2N BM3 2 17.240 24.540 18.970 1.00 0.00 C ATOM 24 O2N BM3 2 17.030 24.910 17.790 1.00 0.00 O ATOM 25 CME BM3 2 16.140 24.780 20.060 1.00 0.00 C ATOM 26 H3M BM3 2 16.230 24.000 20.820 1.00 0.00 H ATOM 27 H2M BM3 2 15.140 24.680 19.640 1.00 0.00 H ATOM 28 H1M BM3 2 16.280 25.720 20.600 1.00 0.00 H ATOM 29 O4 BM3 2 22.410 22.470 19.750 1.00 0.00 O ATOM 30 C1 NAG 3 23.080 23.730 20.010 1.00 0.00 C ATOM 31 H1 NAG 3 22.490 24.620 19.780 1.00 0.00 H ATOM 32 C2 NAG 3 24.460 23.720 19.310 1.00 0.00 C ATOM 33 H2 NAG 3 24.950 24.700 19.290 1.00 0.00 H ATOM 34 N2 NAG 3 24.290 23.380 17.850 1.00 0.00 N ATOM 35 H2N NAG 3 24.460 22.420 17.600 1.00 0.00 H ATOM 36 C2N NAG 3 23.970 24.300 16.900 1.00 0.00 C ATOM 37 CME NAG 3 23.820 23.830 15.500 1.00 0.00 C ATOM 38 H3M NAG [cell cut: 6683 characters, first 2000 kept]