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Summary Geometry Related PDB entries

13E

Summary

Name:	N-[(2S)-2-amino-3-phenylpropyl]-L-methionine
Formula:	C14 H22 N2 O2 S
Formal charge:	0
Formula weight:	282.402 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-2-amino-3-phenylpropyl]-L-methionine
OpenEye OEToolkits	1.7.6	(2S)-2-[[(2S)-2-azanyl-3-phenyl-propyl]amino]-4-methylsulfanyl-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NCC(N)Cc1ccccc1)CCSC
InChI	InChI	1.03	InChI=1S/C14H22N2O2S/c1-19-8-7-13(14(17)18)16-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10,15H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKey	InChI	1.03	NHMOMUGXIBIDTK-STQMWFEESA-N
SMILES_CANONICAL	CACTVS	3.385	CSCC[C@H](NC[C@@H](N)Cc1ccccc1)C(O)=O
SMILES	CACTVS	3.385	CSCC[CH](NC[CH](N)Cc1ccccc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CSCC[C@@H](C(=O)O)NC[C@H](Cc1ccccc1)N
SMILES	OpenEye OEToolkits	1.7.6	CSCCC(C(=O)O)NCC(Cc1ccccc1)N

222415

PDB entries from 2024-07-10

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