Chemical Components in the PDB

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XD6 : Summary

Code

XD6

One-letter code

X

Molecule name

(5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5Z)-13-chloro-14,16-dihydroxy-1,11-dioxo-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-6-carbaldehyde
OpenEye OEToolkits 1.7.6 (8Z)-18-chloranyl-15,17-bis(oxidanyl)-3,13-bis(oxidanylidene)-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-8-carbaldehyde

Formula

C18 H19 Cl O6

Formal charge

0

Molecular weight

366.793 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OCCC=C(C=O)CCCCC(=O)Cc2c1c(O)cc(O)c2Cl
SMILES CACTVS 3.370 Oc1cc(O)c2C(=O)OCCC=C(CCCCC(=O)Cc2c1Cl)C=O
SMILES OpenEye OEToolkits 1.7.6 c1c(c2c(c(c1O)Cl)CC(=O)CCCCC(=CCCOC2=O)C=O)O
Canonical SMILES CACTVS 3.370 Oc1cc(O)c2C(=O)OCC/C=C(/CCCCC(=O)Cc2c1Cl)C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(c2c(c(c1O)Cl)CC(=O)CCCC/C(=C/CCOC2=O)/C=O)O

IUPAC InChI

InChI=1S/C18H19ClO6/c19-17-13-8-12(21)6-2-1-4-11(10-20)5-3-7-25-18(24)16(13)14(22)9-15(17)23/h5,9-10,22-23H,1-4,6-8H2/b11-5-

IUPAC InChI key

XRPZFFJMSSNWNE-WZUFQYTHSA-N
XD6

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned