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Summary Geometry Related PDB entries

DV7

Summary

Name:	L-(7-hydroxycoumarin-4-yl)ethylglycine
Synonyms:	(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid
Formula:	C13 H13 N O5
Formal charge:	0
Formula weight:	263.246 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid
OpenEye OEToolkits	2.0.6	(2~{S})-2-azanyl-4-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(CCC=2c1ccc(O)cc1OC(C=2)=O)N)(=O)O
InChI	InChI	1.03	InChI=1S/C13H13NO5/c14-10(13(17)18)4-1-7-5-12(16)19-11-6-8(15)2-3-9(7)11/h2-3,5-6,10,15H,1,4,14H2,(H,17,18)/t10-/m0/s1
InChIKey	InChI	1.03	QEQAKQQRJFWPOR-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O
SMILES	CACTVS	3.385	N[CH](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cc1O)OC(=O)C=C2CC[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1O)OC(=O)C=C2CCC(C(=O)O)N

222415

PDB entries from 2024-07-10

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