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Summary Geometry Related PDB entries

J9A

Summary

Name:	N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine
Formula:	C8 H15 N3 O5
Formal charge:	0
Formula weight:	233.222 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine
OpenEye OEToolkits	2.0.6	(4~{S})-4-azanyl-5-[[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(N)C(=O)NCC(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C8H15N3O5/c9-4(1-2-6(12)13)7(14)11-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
InChIKey	InChI	1.03	RPRHUASTZXFZKO-WHFBIAKZSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CCC(O)=O)C(=O)NC[C@H](N)C(O)=O
SMILES	CACTVS	3.385	N[CH](CCC(O)=O)C(=O)NC[CH](N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C(CC(=O)O)[C@@H](C(=O)NC[C@@H](C(=O)O)N)N
SMILES	OpenEye OEToolkits	2.0.6	C(CC(=O)O)C(C(=O)NCC(C(=O)O)N)N

218500

PDB entries from 2024-04-17

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