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- ChemComp-NUI: 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a... -

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Basic information

EntryDatabase: PDB chemical components / ID: NUI
NameName: 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[[20-[2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}- ...Name: 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[[20-[2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethanoylamino]-2$l^{3},4,12,14$l^{3},16,24,25$l^{3},27$l^{3}-octathia-1$l^{4},3$l^{4},13$l^{4},15$l^{4}-tetraferranonacyclo[11.11.1.1^{1,13}.1^{6,10}.1^{18,22}.0^{2,15}.0^{3,14}.0^{3,25}.0^{15,27}]octacosa-6(28),7,9,18,20,22(26)-hexaen-8-yl]amino]-2-oxidanylidene-ethyl]pentanamide

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Chemical information

Composition
Formula: C40H52Fe4N8O6S10 / Number of atoms: 120 / Formula weight: 1284.921 / Formal charge: -2
Others

8aqo

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AQO
History
Create componentAug 22, 2022
Initial releaseAug 23, 2023
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCC(=O)Nc3cc4CS[Fe]56[S-]7[Fe]89SCc%10cc(CS[Fe+]%11([S-]58)[S-]6[Fe+]7(SCc(c4)c3)[S-]9%11)cc(NC(=O)CNC(=O)CCCC[CH]%12SC[CH]%13NC(=O)N[CH]%12%13)c%10
OpenEye OEToolkits 2.0.7c1c2cc(cc1CS[Fe+]34[S-]5[Fe]6([S-]3[Fe+]78[S-]6[Fe]5([S-]47)SCc9cc(cc(c9)NC(=O)CNC(=O)CCCCC1C3C(CS1)NC(=O)N3)CS8)SC2)NC(=O)CNC(=O)CCCCC1C2C(CS1)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCC(=O)Nc3cc4CS[Fe@]56[S-]7[Fe@]89SCc%10cc(CS[Fe@@+]%11([S-]58)[S-]6[Fe@@+]7(SCc(c4)c3)[S-]9%11)cc(NC(=O)CNC(=O)CCCC[C@@H]%12SC[C@@H]%13NC(=O)N[C@H]%12%13)c%10
OpenEye OEToolkits 2.0.7c1c2cc(cc1CS[Fe+]34[S-]5[Fe]6([S-]3[Fe+]78[S-]6[Fe]5([S-]47)SCc9cc(cc(c9)NC(=O)CNC(=O)CCCC[C@H]1[C@@H]3[C@H](CS1)NC(=O)N3)CS8)SC2)NC(=O)CNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2

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InChI

InChI 1.06InChI=1S/2C20H28N4O3S3.4Fe.4S/c2*25-17(4-2-1-3-16-19-15(11-30-16)23-20(27)24-19)21-8-18(26)22-14-6-12(9-28)5-13(7-14)10-29;;;;;;;;/h2*5-7,15-16,19,28-29H,1-4,8-11H2,(H,21,25)(H,22,26)(H2,23,24,27);;;;;;;;/q;;2*+1;2*+2;4*-1/p-4/t2*15-,16-,19-;;;;;;;;/m00......../s1

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InChIKey

InChI 1.06BUAXODRGONQWCA-XTALMZNNSA-J

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PDB entries

Showing all 1 items

PDB-8aqo:
Streptavidin with a bisbiothinilated Fe4S4 cluster

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