Chemical Components in the PDB

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3GA : Summary

Code

3GA

One-letter code

A

Molecule name

(3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
OpenEye OEToolkits 1.7.0 (3S)-3-[(2S)-2-azanyl-3-oxo-propyl]piperidine-1-carboximidamide

Formula

C9 H18 N4 O

Formal charge

0

Molecular weight

198.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(N)CC1CCCN(C(=[N@H])N)C1
SMILES CACTVS 3.370 N[CH](C[CH]1CCCN(C1)C(N)=N)C=O
SMILES OpenEye OEToolkits 1.7.0 C1CC(CN(C1)C(=N)N)CC(C=O)N
Canonical SMILES CACTVS 3.370 N[C@@H](C[C@@H]1CCCN(C1)C(N)=N)C=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N)/N1CCC[C@H](C1)C[C@@H](C=O)N

IUPAC InChI

InChI=1S/C9H18N4O/c10-8(6-14)4-7-2-1-3-13(5-7)9(11)12/h6-8H,1-5,10H2,(H3,11,12)/t7-,8-/m0/s1

IUPAC InChI key

IRUHYIZUOLOUAT-YUMQZZPRSA-N
3GA

wwPDB Information

Atom count

32 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned