Chemical Components in the PDB

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B9R : Summary

Code

B9R

One-letter code

X

Molecule name

N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(methylamino)butanamide

Formula

C17 H25 N3 O2

Formal charge

0

Molecular weight

303.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C
SMILES CACTVS 3.385 CN[CH](C(C)C)C(=O)N[CH](CO)Cc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 2.0.6 CC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)NC
Canonical SMILES CACTVS 3.385 CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)NC

IUPAC InChI

InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1

IUPAC InChI key

OQYFURUBPANIIX-BBRMVZONSA-N
B9R

wwPDB Information

Atom count

47 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-29

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned