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- ChemComp-PN4: (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]bu... -

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Basic information

EntryDatabase: PDB chemical components / ID: PN4
NameName: (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
Synonyms: N-Pentylpantothenamide

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BIRD information

TypeNon-polymer / Antibiotic / Antimicrobial
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C14H28N2O4 / Number of atoms: 48 / Formula weight: 288.383 / Formal charge: 0
Others

4f7w

PAF

BAL

AML

Type: peptide-like / PDB classification: HETAIN / Three letter code: PN4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F7W / Subcomponent: PAF, BAL, AML
History
Create componentMay 24, 2012
Modify synonymsAug 22, 2012
Initial releaseApr 10, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C(NCCC(=O)NCCCCC)C(O)C(C)(C)CO
CACTVS 3.370CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O

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SMILES CANONICAL

CACTVS 3.370CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O

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InChI

InChI 1.03InChI=1S/C14H28N2O4/c1-4-5-6-8-15-11(18)7-9-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1

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InChIKey

InChI 1.03HWNKKPMQPCHGBA-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
OpenEye OEToolkits 1.7.6(2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[3-oxidanylidene-3-(pentylamino)propyl]butanamide

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PDB entries

Showing all 1 items

PDB-4f7w:
Crystal structure of Klebsiella pneumoniae pantothenate kinase in complex with N-pentylpantothenamide

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