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Summary Geometry Related PDB entries

TQQ

Summary

Name:	(S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL)PROPANOIC ACID
Synonyms:	3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALANINE
Formula:	C11 H11 N3 O3
Formal charge:	0
Formula weight:	233.223 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[(6Z)-6-imino-7-oxo-6,7-dihydro-1H-indol-3-yl]-L-alanine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-3-(6-imino-7-oxo-1H-indol-3-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)Cc2c1C=CC(=[N@H])C(=O)c1nc2
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O
SMILES	CACTVS	3.341	N[CH](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	[H]/N=C\1/C=Cc2c(c[nH]c2C1=O)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C1C=Cc2c(c[nH]c2C1=O)CC(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C11H11N3O3/c12-7-2-1-6-5(3-8(13)11(16)17)4-14-9(6)10(7)15/h1-2,4,8,12,14H,3,13H2,(H,16,17)/b12-7-/t8-/m0/s1
InChIKey	InChI	1.03	OLHQENDZXBLIDH-VQLBTBKJSA-N

225946

PDB entries from 2024-10-09

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