Chemical Components in the PDB

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1G3 : Summary

Code

1G3

One-letter code

X

Molecule name

(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
OpenEye OEToolkits 1.7.6 (2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-amine

Formula

C12 H20 N2 O2 S

Formal charge

0

Molecular weight

256.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
SMILES CACTVS 3.370 C[S](=O)(=O)CC[CH](N)Cc1ccc(CN)cc1
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)CCC(Cc1ccc(cc1)CN)N
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)CC[C@H](Cc1ccc(cc1)CN)N

IUPAC InChI

InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1

IUPAC InChI key

NGUYQCSWTZIAFK-GFCCVEGCSA-N

Is part of

1G1 , 1G5 , 1G6
1G3

wwPDB Information

Atom count

37 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned