TI2

(2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where TI2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	3
Bond Count	65
Aromatic Bond Count	18

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Chemical Component Summary
Name	(2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR
Systematic Name (OpenEye OEToolkits)	(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid
Formula	C₂₇ H₂₈ N₂ O₅ S
Molecular Weight	492.587
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2ccccc2)C(S)Cc3ccccc3
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](S)Cc3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C(Cc3ccccc3)S
Canonical SMILES	CACTVS	3.341	OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](S)Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)NC(=O)[C@H](Cc3ccccc3)S
InChI	InChI	1.03	InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1
InChIKey	InChI	1.03	GIVBBFGMRNXKPE-HJOGWXRNSA-N

Drug Info: DrugBank

DrugBank ID	DB03949
Name	N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine
Groups	experimental
Synonyms	(2-sulfanyl-3-phenylpropanoyl)-phe-tyr N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thermolysin	MKRKMKMKLVRFGLAAGLAAQVFFLPYNALASTEHVTWNQQFQTPQFISG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682