Chemical Components in the PDB

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78U : Summary

Code

78U

One-letter code

X

Molecule name

(betaS)-beta-methyl-L-tryptophan

Systematic names

ProgramVersionName
ACDLabs 12.01 (betaS)-beta-methyl-L-tryptophan
OpenEye OEToolkits 2.0.6 (2~{S},3~{S})-2-azanyl-3-(1~{H}-indol-3-yl)butanoic acid

Formula

C12 H14 N2 O2

Formal charge

0

Molecular weight

218.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C(C(C)c2c1c(cccc1)nc2)N)=O
SMILES CACTVS 3.385 C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 2.0.6 CC(c1c[nH]c2c1cccc2)C(C(=O)O)N
Canonical SMILES CACTVS 3.385 C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1

IUPAC InChI key

CZSQAYAIWDEOSA-CPCISQLKSA-N
78U

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-12

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned