Chemical Components in the PDB

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11W : Summary

Code

11W

One-letter code

E

Molecule name

(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid

Synonyms

trans-GluAzo

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid
OpenEye OEToolkits 1.7.6 (2S,4R)-2-azanyl-4-[(E)-3-[4-[(E)-phenyldiazenyl]phenyl]prop-2-enyl]pentanedioic acid

Formula

C20 H21 N3 O4

Formal charge

0

Molecular weight

367.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1)cc2
SMILES CACTVS 3.370 N[CH](C[CH](CC=Cc1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N=Nc2ccc(cc2)C=CCC(CC(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.370 N[C@@H](C[C@@H](C\C=C\c1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C[C@H](C[C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C20H21N3O4/c21-18(20(26)27)13-15(19(24)25)6-4-5-14-9-11-17(12-10-14)23-22-16-7-2-1-3-8-16/h1-5,7-12,15,18H,6,13,21H2,(H,24,25)(H,26,27)/b5-4+,23-22+/t15-,18+/m1/s1

IUPAC InChI key

MUSRDKYERZDIAD-MTDKYJNHSA-N
11W

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLU

Defined at

2012-10-01

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned