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Summary Geometry Related PDB entries

R4K

Summary

Name:	(2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propanoic acid
Formula:	C11 H12 N2 O5
Formal charge:	0
Formula weight:	252.223 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-serine
OpenEye OEToolkits	1.7.6	(2S,3R)-2-azanyl-3-oxidanyl-3-[(3S)-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)C(O)C2(O)c1ccccc1NC2=O
InChI	InChI	1.03	InChI=1S/C11H12N2O5/c12-7(9(15)16)8(14)11(18)5-3-1-2-4-6(5)13-10(11)17/h1-4,7-8,14,18H,12H2,(H,13,17)(H,15,16)/t7-,8+,11-/m0/s1
InChIKey	InChI	1.03	ODFKEYSAXUKLCN-RNSXUZJQSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H]([C@@H](O)[C@]1(O)C(=O)Nc2ccccc12)C(O)=O
SMILES	CACTVS	3.370	N[CH]([CH](O)[C]1(O)C(=O)Nc2ccccc12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)[C@@](C(=O)N2)([C@@H]([C@@H](C(=O)O)N)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(C(=O)N2)(C(C(C(=O)O)N)O)O

222415

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