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Summary Geometry Related PDB entries

SUB

Summary

Name:	3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER
Synonyms:	(3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-PHENYLALANINE ETHYL ESTER
Formula:	C23 H28 N2 O5 S2
Formal charge:	0
Formula weight:	476.609 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	ethyl N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-phenylalaninate
OpenEye OEToolkits	1.5.0	ethyl 2-[[(3R,4R)-4-(4-methylphenyl)sulfonylthiomorpholin-3-yl]carbonylamino]-3-phenyl-propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)c3ccc(cc3)C
SMILES_CANONICAL	CACTVS	3.341	CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CSCCN2[S](=O)(=O)c3ccc(C)cc3
SMILES	CACTVS	3.341	CCOC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CSCCN2[S](=O)(=O)c3ccc(C)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]2CSCC[N@]2S(=O)(=O)c3ccc(cc3)C
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)C(Cc1ccccc1)NC(=O)C2CSCCN2S(=O)(=O)c3ccc(cc3)C
InChI	InChI	1.03	InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1
InChIKey	InChI	1.03	NDDSSAGSYFVBTG-SFTDATJTSA-N

222926

数据于2024-07-24公开中

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