Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

B1B : Summary

Code

B1B

One-letter code

X

Molecule name

(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

Formula

C14 H20 Cl N3 O3

Formal charge

0

Molecular weight

313.78 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NO)NC(=O)NCc1ccccc1Cl
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl

IUPAC InChI

InChI=1S/C14H20ClN3O3/c1-9(2)7-12(13(19)18-21)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12,21H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1

IUPAC InChI key

GMYGHFKIKOTHED-LBPRGKRZSA-N
B1B

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-26

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned