Chemical Components in the PDB

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WRP : Summary

Code

WRP

One-letter code

W

Molecule name

(betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan

Systematic names

ProgramVersionName
ACDLabs 12.01 (betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
OpenEye OEToolkits 1.7.6 (2S,3R)-2-azanyl-3-[1-[(3R)-2-methyl-3-oxidanyl-butan-2-yl]indol-3-yl]-3-oxidanyl-propanoic acid

Formula

C16 H22 N2 O4

Formal charge

0

Molecular weight

306.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(O)c2c1ccccc1n(c2)C(C)(C)C(O)C
SMILES CACTVS 3.385 C[CH](O)C(C)(C)n1cc([CH](O)[CH](N)C(O)=O)c2ccccc12
SMILES OpenEye OEToolkits 1.7.6 CC(C(C)(C)n1cc(c2c1cccc2)C(C(C(=O)O)N)O)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)C(C)(C)n1cc([C@@H](O)[C@H](N)C(O)=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C(C)(C)n1cc(c2c1cccc2)[C@H]([C@@H](C(=O)O)N)O)O

IUPAC InChI

InChI=1S/C16H22N2O4/c1-9(19)16(2,3)18-8-11(14(20)13(17)15(21)22)10-6-4-5-7-12(10)18/h4-9,13-14,19-20H,17H2,1-3H3,(H,21,22)/t9-,13+,14-/m1/s1

IUPAC InChI key

KBGRLEDLMUJSBM-BIGNPOOSSA-N
WRP

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

2013-06-20

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned