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- ChemComp-XIO: [(2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrop... -

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Basic information

EntryDatabase: PDB chemical components / ID: XIO
NameName: [(2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}- ...Name: [(2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]propanoyl]oxysodium

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Chemical information

Composition
Formula: C63H59N11O16S3 / Number of atoms: 152 / Formula weight: 1322.402 / Formal charge: 0
Others

8p9y

Type: non-polymer / PDB classification: HETAIN / Three letter code: XIO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P9Y
History
Create componentJun 7, 2023
Modify coordinatesJun 21, 2023
Initial releaseSep 27, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385NCC(=O)N[C](CCC(=O)N[CH](Cc1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=O)(CCC(=O)N[CH](Cc4c([nH]c5ccccc45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[CH](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)Sc3ccc(cc3)[N+](=O)[O-])CC(C(=O)O)NC(=O)CCC(CCC(=O)NC(Cc4c5ccccc5[nH]c4Sc6ccc(cc6)[N+](=O)[O-])C(=O)O)(CCC(=O)NC(Cc7c8ccccc8[nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)O)NC(=O)CN

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SMILES CANONICAL

CACTVS 3.385NCC(=O)N[C@](CCC(=O)N[C@@H](Cc1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=O)(CCC(=O)N[C@@H](Cc4c([nH]c5ccccc45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[C@@H](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)Sc3ccc(cc3)[N+](=O)[O-])C[C@@H](C(=O)O)NC(=O)CCC(CCC(=O)N[C@@H](Cc4c5ccccc5[nH]c4Sc6ccc(cc6)[N+](=O)[O-])C(=O)O)(CCC(=O)N[C@@H](Cc7c8ccccc8[nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)O)NC(=O)CN

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InChI

InChI 1.06InChI=1S/C63H59N11O16S3/c64-34-56(78)71-63(28-25-53(75)65-50(60(79)80)31-44-41-7-1-4-10-47(41)68-57(44)91-38-19-13-35(14-20-38)72(85)86,29-26-54(76)66-51(61(81)82)32-45-42-8-2-5-11-48(42)69-58(45)92-39-21-15-36(16-22-39)73(87)88)30-27-55(77)67-52(62(83)84)33-46-43-9-3-6-12-49(43)70-59(46)93-40-23-17-37(18-24-40)74(89)90/h1-24,50-52,68-70H,25-34,64H2,(H,65,75)(H,66,76)(H,67,77)(H,71,78)(H,79,80)(H,81,82)(H,83,84)/t50-,51-,52-/m0/s1

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InChIKey

InChI 1.06OJDYQRNEDPEFMJ-VPMCDZTMSA-N

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PDB entries

Showing all 1 items

PDB-8p9y:
SARS-CoV-2 S protein S:D614G mutant in 3-down with binding site of an entry inhibitor

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