Chemical Components in the PDB

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DTE : Summary

Code

DTE

One-letter code

X

Molecule name

7-CL-D-TRYPTOPHAN

Systematic names

ProgramVersionName
ACDLabs 10.04 7-chloro-D-tryptophan
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid

Formula

C11 H11 Cl N2 O2

Formal charge

0

Molecular weight

238.67 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc2c1cccc(Cl)c1nc2
SMILES CACTVS 3.341 N[CH](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c[nH]c2c(c1)Cl)C[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m1/s1

IUPAC InChI key

DMQFGLHRDFQKNR-SECBINFHSA-N
DTE

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned