English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

HGL

Summary

Name:	(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid
Formula:	C9 H12 N6 O3
Formal charge:	0
Formula weight:	252.23 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid
OpenEye OEToolkits	1.5.0	(2S)-2-amino-4-(2-amino-6-oxo-1H-purin-9-yl)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CCn1c2N=C(NC(=O)c2nc1)N
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O
SMILES	CACTVS	3.341	N[CH](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1nc2c(n1CC[C@@H](C(=O)O)N)N=C(NC2=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(n1CCC(C(=O)O)N)N=C(NC2=O)N
InChI	InChI	1.03	InChI=1S/C9H12N6O3/c10-4(8(17)18)1-2-15-3-12-5-6(15)13-9(11)14-7(5)16/h3-4H,1-2,10H2,(H,17,18)(H3,11,13,14,16)/t4-/m0/s1
InChIKey	InChI	1.03	GDUSYGWHRRYUNO-BYPYZUCNSA-N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon