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"archetype": {
"ID": "GS00020",
"name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc",
"iupac": "Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc",
"iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→4)]-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-D-GlcNAc",
"glytoucan": "G56655CC",
"wurcs": "WURCS=2.0/6,14,13/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3-4-2-5-2-5-4-2-5-2-5-6/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_d4-g1_e4-f1_g4-h1_i2-j1_i6-l1_j4-k1_l4-m1",
"glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dglc-HEX-1:5\n4s:n-acetyl\n5b:b-dman-HEX-1:5\n6b:a-dman-HEX-1:5\n7b:b-dglc-HEX-1:5\n8s:n-acetyl\n9b:b-dgal-HEX-1:5\n10b:b-dglc-HEX-1:5\n11s:n-acetyl\n12b:b-dgal-HEX-1:5\n13b:a-dman-HEX-1:5\n14b:b-dglc-HEX-1:5\n15s:n-acetyl\n16b:b-dgal-HEX-1:5\n17b:b-dglc-HEX-1:5\n18s:n-acetyl\n19b:b-dgal-HEX-1:5\n20b:a-lgal-HEX-1:5|6:d\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3d(2+1)4n\n4:3o(4+1)5d\n5:5o(3+1)6d\n6:6o(2+1)7d\n7:7d(2+1)8n\n8:7o(4+1)9d\n9:6o(4+1)10d\n10:10d(2+1)11n\n11:10o(4+1)12d\n12:5o(6+1)13d\n13:13o(2+1)14d\n14:14d(2+1)15n\n15:14o(4+1)16d\n16:13o(6+1)17d\n17:17d(2+1)18n\n18:17o(4+1)19d\n19:1o(6+1)20d\n",
"smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O",
"oxford": "FA4G4",
"mass": 2516.91,
"motifs": [
{
"motif": "G00030MO",
"motif_label": "N-Glycan complex"
},
{
"motif": "G00055MO",
"motif_label": "Type 2 LN"
},
{
"motif": "G00055MO",
"motif_label": "N-acetyllactosamine"
}
],
"termini": [
"Gal(b1-4)",
"Fuc(a1-6)"
],
"components": {
"GlcNAc": 6,
"Gal": 4,
"Man": 3,
"Fuc": 1
},
"composition": {
"Hex": 7,
"HexNAc": 6,
"dHex": 1
},
"rot_bonds": 45,
"hbond_donor": 43,
"hbond_acceptor": 70,
"entropy": 13.958781835583563,
"clusters": {
"Cluster 0": 30.35,
"Cluster 1": 20.2,
"Cluster 2": 19.1,
"Cluster 3": 18.41,
"Cluster 4": 11.94
},
"coverage_clusters": {
"Cluster 0": 20.5933,
"Cluster 1": 12.4467,
"Cluster 2": 7.1156,
"Cluster 3": 5.5867,
"Cluster 4": 5.4644,
"Cluster 5": 5.4533,
"Cluster 6": 5.4356,
"Cluster 7": 3.5578,
"Cluster 8": 3.1244,
"Cluster 9": 2.7933,
"Cluster 10": 2.7067,
"Cluster 11": 2.6711,
"Cluster 12": 2.5511,
"Cluster 13": 2.4867,
"Cluster 14": 2.1,
"Cluster 15": 1.9156,
"Cluster 16": 1.7822,
"Cluster 17": 1.6222,
"Cluster 18": 1.4444,
"Cluster 19": 1.3867,
"Cluster 20": 1.3822,
"Cluster 21": 1.3689,
"Cluster 22": 0.9778,
"Cluster 23": 0.9,
"Cluster 24": 0.8444,
"Cluster 25": 0.7711,
"Cluster 26": 0.6422,
"Cluster 27": 0.2622,
"Cluster 28": 0.2289,
"Cluster 29": 0.2222,
"Cluster 30": 0.1622
},
"silhouette_scores": {
"2": 0.39738094422744374,
"3": 0.2679894241403081,
"4": 0.2975835216701877,
"5": 0.309813737849976,
"6": 0.3626162347127756,
"7": 0.3218820939373385,
"8": 0.3549909477610893
},
"coverage_clusters_per_main": {
"0": [
2,
6,
12,
13,
17,
18,
22,
24,
27
],
"1": [
0,
19,
25
],
"2": [
4,
9,
23,
28,
30
],
"3": [
3,
5,
8,
11,
15,
20,
21,
29
],
"4": [
1,
7,
10,
14,
16,
26
]
},
"pca_variance": {
"explained_variance_ratio": [
0.14681127085811327,
0.0868858762163066,
0.07658002649910173,
0.059381662037274914,
0.047575098530208734,
0.04490910510854172,
0.038983806811740164,
0.03567959260456092,
0.03149337836670003,
0.027382278135810956
],
"cumulative_variance": [
0.14681127085811327,
0.23369714707441985,
0.3102771735735216,
0.3696588356107965,
0.41723393414100524,
0.46214303924954697,
0.5011268460612871,
0.536806438665848,
0.5682998170325481,
0.595682095168359
],
"n_components": 10
},
"length": 4.5,
"package": "AMBER",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00020",
"name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
"iupac": "Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(a1-",
"iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→4)]-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-α-D-GlcpNAc-(1→",
"glytoucan": "G08467JA",
"wurcs": "WURCS=2.0/6,14,13/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3-4-2-5-2-5-4-2-5-2-5-6/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_d4-g1_e4-f1_g4-h1_i2-j1_i6-l1_j4-k1_l4-m1"
},
"beta": {
"ID": "GS00020",
"name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"iupac": "Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(b1-",
"iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→4)]-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-β-D-GlcpNAc-(1→",
"glytoucan": "G63889NK",
"wurcs": "WURCS=2.0/5,14,13/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-1-2-3-1-4-1-4-3-1-4-1-4-5/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_d4-g1_e4-f1_g4-h1_i2-j1_i6-l1_j4-k1_l4-m1"
},
"search_meta": {
"common_names": [
"FA4G4"
],
"description": "",
"keywords": [
"Fucosylated N-Glycan",
"N-Glycan"
]
}
} |