Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P2N : Summary

Code

P2N

One-letter code

X

Molecule name

(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5E)-13-chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione
OpenEye OEToolkits 1.5.0 (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-2,12-dione

Formula

C17 H19 Cl O5

Formal charge

0

Molecular weight

338.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OCCC=CCCCCC(=O)Cc2c1c(O)cc(O)c2Cl
SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)OCCC=CCCCCC(=O)Cc2c1Cl
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCOC2=O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)OCC/C=C/CCCCC(=O)Cc2c1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c(c(c1O)Cl)CC(=O)CCCC\C=C\CCOC2=O)O

IUPAC InChI

InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+

IUPAC InChI key

YUZYDHRGGDTZLG-DUXPYHPUSA-N
P2N

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned