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- ChemComp-EXS: (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: EXS
NameName: (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide

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Chemical information

Composition
Formula: C15H21N3O4 / Number of atoms: 43 / Formula weight: 307.345 / Formal charge: 0
Others

6ccn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EXS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CCN
History
Create componentFeb 8, 2018
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01c2(nc1c(cccc1O)n2)CCNC(=O)C(C(C)(C)CO)O
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCCc1[nH]c2c(O)cccc2n1
OpenEye OEToolkits 2.0.6CC(C)(CO)C(C(=O)NCCc1[nH]c2c(n1)cccc2O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCCc1[nH]c2c(O)cccc2n1
OpenEye OEToolkits 2.0.6CC(C)(CO)[C@H](C(=O)NCCc1[nH]c2c(n1)cccc2O)O

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InChI

InChI 1.03InChI=1S/C15H21N3O4/c1-15(2,8-19)13(21)14(22)16-7-6-11-17-9-4-3-5-10(20)12(9)18-11/h3-5,13,19-21H,6-8H2,1-2H3,(H,16,22)(H,17,18)/t13-/m0/s1

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InChIKey

InChI 1.03SKIDJNQZVCDYIE-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
OpenEye OEToolkits 2.0.6(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)-~{N}-[2-(7-oxidanyl-1~{H}-benzimidazol-2-yl)ethyl]butanamide

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PDB entries

Showing all 1 items

PDB-6ccn:
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide

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