Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JZI : Summary

Code

JZI

One-letter code

X

Molecule name

(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
OpenEye OEToolkits 1.6.1 (E,2R)-2-(naphthalen-2-ylcarbonylamino)-5-phenyl-pent-4-enoic acid

Formula

C22 H19 N O3

Formal charge

0

Molecular weight

345.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)C(NC(=O)c2ccc1c(cccc1)c2)C\C=C\c3ccccc3
SMILES CACTVS 3.352 OC(=O)[CH](CC=Cc1ccccc1)NC(=O)c2ccc3ccccc3c2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C=CCC(C(=O)O)NC(=O)c2ccc3ccccc3c2
Canonical SMILES CACTVS 3.352 OC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)c2ccc3ccccc3c2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)/C=C/C[C@H](C(=O)O)NC(=O)c2ccc3ccccc3c2

IUPAC InChI

InChI=1S/C22H19NO3/c24-21(19-14-13-17-10-4-5-11-18(17)15-19)23-20(22(25)26)12-6-9-16-7-2-1-3-8-16/h1-11,13-15,20H,12H2,(H,23,24)(H,25,26)/b9-6+/t20-/m1/s1

IUPAC InChI key

OOTIJYFZZMIZHN-AQDCRGGLSA-N
JZI

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned