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Summary Geometry Related PDB entries

RE0

Summary

Name:	3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Formula:	C11 H12 N2 O4
Formal charge:	0
Formula weight:	236.224 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
OpenEye OEToolkits	1.7.0	(2S)-2-azanyl-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CC2(O)c1ccccc1NC2=O
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](C[C@]1(O)C(=O)Nc2ccccc12)C(O)=O
SMILES	CACTVS	3.370	N[CH](C[C]1(O)C(=O)Nc2ccccc12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)[C@@](C(=O)N2)(C[C@@H](C(=O)O)N)O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)C(C(=O)N2)(CC(C(=O)O)N)O
InChI	InChI	1.03	InChI=1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/t7-,11+/m0/s1
InChIKey	InChI	1.03	BZRCOYDQHJWPQZ-WRWORJQWSA-N

218853

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