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- ChemComp-VAY: {(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyet... -

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Basic information

EntryDatabase: PDB chemical components / ID: VAY
NameName: {(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate

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Chemical information

Composition
Formula: C22H24BrN5O7S2 / Number of atoms: 61 / Formula weight: 614.489 / Formal charge: 0
Others

6xog

Type: non-polymer / PDB classification: HETAIN / Three letter code: VAY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XOG
History
Create componentJul 22, 2020
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O
CACTVS 3.385C[C](O)(c1csc(c1)C(=O)c2cncnc2N[CH]3C[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O)c4cccc(Br)n4
OpenEye OEToolkits 2.0.7CC(c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3NC4CC(C(C4O)O)COS(=O)(=O)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@](O)(c1csc(c1)C(=O)c2cncnc2N[C@@H]3C[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)c4cccc(Br)n4
OpenEye OEToolkits 2.0.7C[C@@](c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N)O

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InChI

InChI 1.03InChI=1S/C22H24BrN5O7S2/c1-22(32,16-3-2-4-17(23)28-16)12-6-15(36-9-12)19(30)13-7-25-10-26-21(13)27-14-5-11(18(29)20(14)31)8-35-37(24,33)34/h2-4,6-7,9-11,14,18,20,29,31-32H,5,8H2,1H3,(H2,24,33,34)(H,25,26,27)/t11-,14-,18-,20+,22+/m1/s1

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InChIKey

InChI 1.03IZYVMHSGDZFGFW-SULQKKJVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
OpenEye OEToolkits 2.0.7[(1~{R},2~{R},3~{S},4~{R})-4-[[5-[4-[(1~{S})-1-(6-bromanylpyridin-2-yl)-1-oxidanyl-ethyl]thiophen-2-yl]carbonylpyrimidin-4-yl]amino]-2,3-bis(oxidanyl)cyclopentyl]methyl sulfamate

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PDB entries

Showing all 1 items

PDB-6xog:
Structure of SUMO1-ML786519 adduct bound to SAE

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