Chemical Components in the PDB

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3XX : Summary

Code

3XX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C7 H8 O3

Formal charge

0

Molecular weight

140.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(\OC(=C1O)C)=C/C
SMILES CACTVS 3.370 CC=C1OC(=C(O)C1=O)C
SMILES OpenEye OEToolkits 1.7.6 CC=C1C(=O)C(=C(O1)C)O
Canonical SMILES CACTVS 3.370 C\C=C/1OC(=C(O)C/1=O)C
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C=C/1\C(=O)C(=C(O1)C)O

IUPAC InChI

InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+

IUPAC InChI key

CWXWDRXNERDGHE-HWKANZROSA-N
3XX

wwPDB Information

Atom count

18 (10 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



3XX : Atoms of Molecule

Total Number of Atoms: 18
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 3.24 0.044 0.0030
2 CAB C CAB N N N 0 -2.764 1.24 0.0020
3 CAE C CAE N N N 0 2.13 1.062 0.0030
4 CAG C CAG N N N 0 -1.36 0.692 -0.0010
5 CAH C CAH N N N 0 -1.058 -0.619 0.0
6 CAI C CAI N N N 0 0.359 -0.734 -0.0030
7 CAJ C CAJ N N N 0 0.853 0.66 -0.0010
8 H1 H H1 N N N 0 -1.537 -2.525 0.0030
9 H2 H H2 N N N 0 -3.1 1.374 1.031
10 H3 H H3 N N N 0 -2.78 2.201 -0.513
11 H4 H H4 N N N 0 -3.428 0.543 -0.509
12 H5 H H5 N N N 0 2.364 2.117 0.0040
13 H6 H H6 N N N 0 4.203 0.555 0.0060
14 H7 H H7 N N N 0 3.159 -0.582 0.892
15 H8 H H8 N N N 0 3.163 -0.579 -0.887
16 OAC O OAC N N N 0 1.022 -1.757 -0.0030
17 OAD O OAD N N N 0 -1.949 -1.65 0.0030
18 OAF O OAF N N N 0 -0.252 1.45 -0.0040



3XX : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAG C C sing 1.5071592 N N
2 OAD CAH O C sing 1.3626631 N N
3 CAG CAH C C doub 1.3453349 N N
4 CAG OAF C O sing 1.3424742 N N
5 CAH CAI C C sing 1.4216621 N N
6 CAI OAC C O doub 1.2190562 N N
7 CAI CAJ C C sing 1.4789442 N N
8 OAF CAJ O C sing 1.3583571 N N
9 CAJ CAE C C doub 1.3387864 E N
10 CAE CAA C C sing 1.5061288 N N
11 OAD H1 O H sing 0.9671448 N N
12 CAB H2 C H sing 1.0907305 N N
13 CAB H3 C H sing 1.0904137 N N
14 CAB H4 C H sing 1.0898743 N N
15 CAE H5 C H sing 1.0806396 N N
16 CAA H6 C H sing 1.090183 N N
17 CAA H7 C H sing 1.0903018 N N
18 CAA H8 C H sing 1.0891088 N N



3XX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3XX 4ide Open in New Window Bound ligand 1 1