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Summary Geometry Related PDB entries

YC3

Summary

Name:	3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine
Formula:	C16 H17 N O2 S
Formal charge:	0
Formula weight:	287.377 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-3-[3-[2-(sulfanylmethyl)phenyl]phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	SCc1ccccc1c1cccc(CC(N)C(=O)O)c1
InChI	InChI	1.06	InChI=1S/C16H17NO2S/c17-15(16(18)19)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-20/h1-8,15,20H,9-10,17H2,(H,18,19)/t15-/m0/s1
InChIKey	InChI	1.06	NBALBHDXCXZFNI-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](Cc1cccc(c1)c2ccccc2CS)C(O)=O
SMILES	CACTVS	3.385	N[CH](Cc1cccc(c1)c2ccccc2CS)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CS)c2cccc(c2)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CS)c2cccc(c2)CC(C(=O)O)N

246704

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