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Summary Geometry Related PDB entries

AGD

Summary

Name:	3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine
Formula:	C8 H10 N6 O3
Formal charge:	0
Formula weight:	238.203 Da
Component type:	D-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine
OpenEye OEToolkits	1.5.0	(2R)-2-amino-3-(2-amino-6-oxo-1H-purin-9-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)Cn1c2N=C(NC(=O)c2nc1)N
SMILES_CANONICAL	CACTVS	3.341	N[C@H](Cn1cnc2C(=O)NC(=Nc12)N)C(O)=O
SMILES	CACTVS	3.341	N[CH](Cn1cnc2C(=O)NC(=Nc12)N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1nc2c(n1C[C@H](C(=O)O)N)N=C(NC2=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(n1CC(C(=O)O)N)N=C(NC2=O)N
InChI	InChI	1.03	InChI=1S/C8H10N6O3/c9-3(7(16)17)1-14-2-11-4-5(14)12-8(10)13-6(4)15/h2-3H,1,9H2,(H,16,17)(H3,10,12,13,15)/t3-/m1/s1
InChIKey	InChI	1.03	BYXRWAYRLQEIRT-GSVOUGTGSA-N

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PDB entries from 2024-09-11

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