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TST

Summary

Name:	4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PENTANOIC ACID
Synonyms:	(3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-LEUCINE
Formula:	C18 H26 N2 O5 S2
Formal charge:	0
Formula weight:	414.539 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-leucine
OpenEye OEToolkits	1.5.0	(2S)-4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholin-3-yl]carbonylamino]pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N1C(C(=O)NC(C(=O)O)CC(C)C)CSCC1)c2ccc(cc2)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)C[C@H](NC(=O)[C@@H]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O
SMILES	CACTVS	3.341	CC(C)C[CH](NC(=O)[CH]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)S(=O)(=O)N2CCSCC2C(=O)NC(CC(C)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
InChIKey	InChI	1.03	GFEHACHKMVZGNQ-HOTGVXAUSA-N

222415

PDB entries from 2024-07-10

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