Chemical Components in the PDB

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D27 : Summary

Code

D27

One-letter code

X

Molecule name

2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid
OpenEye OEToolkits 1.5.0 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid

Formula

C18 H17 N O5

Formal charge

0

Molecular weight

327.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccccc1NC(=O)\C=C\c2cc(OC)c(OC)cc2
SMILES CACTVS 3.341 COc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1OC
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1OC)C=CC(=O)Nc2ccccc2C(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc(/C=C/C(=O)Nc2ccccc2C(O)=O)cc1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1OC)\C=C\C(=O)Nc2ccccc2C(=O)O

IUPAC InChI

InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+

IUPAC InChI key

NZHGWWWHIYHZNX-CSKARUKUSA-N
D27

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned