Chemical Components in the PDB

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4XX : Summary

Code

4XX

One-letter code

X

Molecule name

4-hydroxy-5-methylfuran-3(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-5-methylfuran-3(2H)-one
OpenEye OEToolkits 1.7.6 5-methyl-4-oxidanyl-furan-3-one

Formula

C5 H6 O3

Formal charge

0

Molecular weight

114.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(O)=C(OC1)C
SMILES CACTVS 3.370 CC1=C(O)C(=O)CO1
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)CO1)O
Canonical SMILES CACTVS 3.370 CC1=C(O)C(=O)CO1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)CO1)O

IUPAC InChI

InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

IUPAC InChI key

DLVYTANECMRFGX-UHFFFAOYSA-N
4XX

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-20

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



4XX : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 2.494 0.228 -0.0020
2 CAD C CAD N N N 0 -0.76 -1.559 0.0010
3 CAF C CAF N N N 0 -1.194 -0.107 -0.0020
4 CAG C CAG N N N 0 1.054 -0.218 -0.0010
5 CAH C CAH N N N 0 0.011 0.631 0.0020
6 H1 H H1 N N N 0 3.145 -0.647 -0.0010
7 H2 H H2 N N N 0 2.689 0.824 -0.893
8 H3 H H3 N N N 0 2.689 0.827 0.887
9 H4 H H4 N N N 0 -1.122 -2.066 -0.893
10 H5 H H5 N N N 0 -1.122 -2.064 0.897
11 H6 H H6 N N N 0 -0.753 2.442 -0.0020
12 OAB O OAB N N N 0 -2.329 0.328 -0.0020
13 OAC O OAC N N N 0 0.102 1.99 0.0020
14 OAE O OAE N N N 0 0.673 -1.505 0.0010



4XX : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAB CAF O C doub 1.22 N N
2 CAF CAD C C sing 1.52 N N
3 CAF CAH C C sing 1.41 N N
4 CAD OAE C O sing 1.43 N N
5 OAC CAH O C sing 1.36 N N
6 CAH CAG C C doub 1.34 N N
7 OAE CAG O C sing 1.34 N N
8 CAG CAA C C sing 1.51 N N
9 CAA H1 C H sing 1.09 N N
10 CAA H2 C H sing 1.09 N N
11 CAA H3 C H sing 1.09 N N
12 CAD H4 C H sing 1.09 N N
13 CAD H5 C H sing 1.09 N N
14 OAC H6 O H sing 0.97 N N



4XX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4XX 4idf Open in New Window Bound ligand 1 1