Chemical Components in the PDB

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96Z : Summary

Code

96Z

One-letter code

X

Molecule name

(2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid

Formula

C13 H15 N O2

Formal charge

0

Molecular weight

217.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CC1=C2C=CCC=CC2=CC1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1C=CC2=CCC(=C2C=C1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CC1=C2C=CCC=CC2=CC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1C=CC2=CCC(=C2C=C1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C13H15NO2/c14-12(13(15)16)8-10-7-6-9-4-2-1-3-5-11(9)10/h2-6,12H,1,7-8,14H2,(H,15,16)/t12-/m0/s1

IUPAC InChI key

HICXVJKDDWMICV-LBPRGKRZSA-N
96Z

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-26

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned