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- ChemComp-SHV: HEPTANOIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SHV
NameName: heptanoic acid

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Chemical information

Composition
Formula: C7H14O2 / Number of atoms: 23 / Formula weight: 130.185 / Formal charge: 0
Others

1po8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SHV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1PO8
History
Create componentApr 19, 2004
Modify descriptorJun 4, 2011
Modify leaving atom flagMay 2, 2014
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / 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(O)CCCCCC
CACTVS 3.385CCCCCCC(O)=O
OpenEye OEToolkits 1.7.6CCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCC(O)=O
OpenEye OEToolkits 1.7.6CCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

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InChIKey

InChI 1.03MNWFXJYAOYHMED-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01heptanoic acid
OpenEye OEToolkits 1.7.6heptanoic acid

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PDB entries

Showing all 5 items

PDB-1po8:
Crystal structure of a complex formed between krait venom phospholipase A2 and heptanoic acid at 2.7 A resolution.

PDB-4q95:
Crystal structure of HRASLS3/LRAT chimeric protein

PDB-4rw3:
Structural insights into substrate binding of brown spider venom class II phospholipases D

PDB-5xna:
Crystal structure of a secretary abundant heat soluble (SAHS) protein from Ramazzottius varieornatus (from dimer sample)

PDB-7xu8:
Structure of the complex of camel peptidoglycan recognition protein-short (PGRP-S) with heptanoic acid at 2.15 A resolution.

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