Chemical Components in the PDB

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R59 : Summary

Code

R59

One-letter code

X

Molecule name

(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid

Formula

C15 H18 N2 O3 S

Formal charge

0

Molecular weight

306.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O

IUPAC InChI

InChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9-,13+/m1/s1

IUPAC InChI key

ZOUTYVWHWSUKPL-RNCFNFMXSA-N
R59

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-12

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned