Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

AC7 : Summary

Code

AC7

One-letter code

X

Molecule name

dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)

Systematic names

Not Assigned

Formula

C27 H26 N2 O8

Formal charge

0

Molecular weight

506.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)CCCC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
SMILES OpenEye OEToolkits 1.7.5 COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N
Canonical SMILES CACTVS 3.385 COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
Canonical SMILES OpenEye OEToolkits 1.7.5 COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N

IUPAC InChI

InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3

IUPAC InChI key

KTXLKUASBPHAEE-UHFFFAOYSA-N
AC7

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-27

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned