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- ChemComp-VB7: {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiop... -

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Basic information

EntryDatabase: PDB chemical components / ID: VB7
NameName: {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate

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Chemical information

Composition
Formula: C24H26N4O6S2 / Number of atoms: 62 / Formula weight: 530.616 / Formal charge: 0
Others

6xoh

Type: non-polymer / PDB classification: HETAIN / Three letter code: VB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XOH
History
Create componentJul 22, 2020
Initial releaseMar 24, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
CACTVS 3.385N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)Nc2ncncc2C(=O)c3scc(c3)[CH]4OCCc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCOC2c3cc(sc3)C(=O)c4cncnc4NC5CC(C(C5)O)COS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCO[C@H]2c3cc(sc3)C(=O)c4cncnc4N[C@@H]5C[C@@H]([C@H](C5)O)COS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1

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InChIKey

InChI 1.03HKKCQZRJLCIYQD-NPDZVAPOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
OpenEye OEToolkits 2.0.7[(1~{R},2~{S},4~{R})-4-[[5-[4-[(1~{R})-3,4-dihydro-1~{H}-isochromen-1-yl]thiophen-2-yl]carbonylpyrimidin-4-yl]amino]-2-oxidanyl-cyclopentyl]methyl sulfamate

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PDB entries

Showing all 1 items

PDB-6xoh:
Structure of SUMO1-ML00789344 adduct bound to SAE

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