Chemical Components in the PDB

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3NB : Summary

Code

3NB

One-letter code

X

Molecule name

1-(3,4,5-trihydroxyphenyl)octan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3,4,5-trihydroxyphenyl)octan-1-one
OpenEye OEToolkits 1.9.2 1-[3,4,5-tris(oxidanyl)phenyl]octan-1-one

Formula

C14 H20 O4

Formal charge

0

Molecular weight

252.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(O)c(O)c(O)c1)CCCCCCC
SMILES CACTVS 3.385 CCCCCCCC(=O)c1cc(O)c(O)c(O)c1
SMILES OpenEye OEToolkits 1.9.2 CCCCCCCC(=O)c1cc(c(c(c1)O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCCCC(=O)c1cc(c(c(c1)O)O)O

IUPAC InChI

InChI=1S/C14H20O4/c1-2-3-4-5-6-7-11(15)10-8-12(16)14(18)13(17)9-10/h8-9,16-18H,2-7H2,1H3

IUPAC InChI key

XPNDSNQZWXZZAW-UHFFFAOYSA-N
3NB

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-26

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned