ChemComp-BGQ: 2-HYDROXY BUTANE-1,4-DIOL

Basic information

• Entry: Database: PDB chemical components / ID: BGQ
• Name: Name: 2-hydroxy butane-1,4-diol

Chemical information

Composition

Formula: C₄H₉O₃ / Number of atoms: 16 / Formula weight: 105.112 / Formal charge: 0

Others

4v1k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BGQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4V1K

History

Create component	Sep 29, 2014
Initial release	Jan 20, 2016

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: OCC(O)CCO
• CACTVS 3.385: [O]C[CH](O)CCO
• OpenEye OEToolkits 1.7.6: C(CO)C(C[O])O

SMILES CANONICAL

• CACTVS 3.385: [O]C[C@H](O)CCO
• OpenEye OEToolkits 1.7.6: C(CO)[C@H](C[O])O

InChI

• InChI 1.03: InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m1/s1

InChIKey

• InChI 1.03: ARXKVVRQIIOZGF-SCSAIBSYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2R)-butane-1,2,4-triol
• OpenEye OEToolkits 1.7.6: (3R)-4-$l^{1}-oxidanylbutane-1,3-diol

PDB entries

Showing all 6 items

PDB-4v1k:
SeMet structure of a novel carbohydrate binding module from glycoside hydrolase family 9 (Cel9A) from Ruminococcus flavefaciens FD-1

PDB-7c0k:
Crystal structure of a dinucleotide-binding protein of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form II)

PDB-7c63:
Crystal structure of beta-glycosides-binding protein of ABC transporter in an open state (Form I)

PDB-7f6u:
Crystal structure of metal-citrate-binding mutant (Y221A) protein (MctA) of ABC transporter in apo state

PDB-8pha:
O(S)-methyltransferase from Pleurotus sapidus

PDB-8v9i:
1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Deinococcus radiodurans with D-phenylalanine-derived triazole acetylphosphonate (D-PheTrAP) bound