YIS

1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea

Created:	2011-05-16
Last modified:	2011-06-04

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1 entries where YIS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	82
Chiral Atom Count	0
Bond Count	87
Aromatic Bond Count	35

2D diagram of YIS

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Chemical Component Summary
Name	1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
Systematic Name (OpenEye OEToolkits)	1-[5-tert-butyl-2-(3-chloranyl-4-oxidanyl-phenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
Formula	C₃₅ H₃₄ Cl N₇ O₃ S₂
Molecular Weight	700.273
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(O)ccc(c1)n2nc(cc2NC(=O)NCc6ccccc6Sc5cn3c(nnc3c4ccccc4SCCO)cc5)C(C)(C)C
SMILES	CACTVS	3.370	CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6
SMILES	OpenEye OEToolkits	1.7.2	CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)O)NC(=O)NCc3ccccc3Sc4ccc5nnc(n5c4)c6ccccc6SCCO
Canonical SMILES	CACTVS	3.370	CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)O)NC(=O)NCc3ccccc3Sc4ccc5nnc(n5c4)c6ccccc6SCCO
InChI	InChI	1.03	InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
InChIKey	InChI	1.03	VGEXRDWWPSGZDH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12138
Name	PF-03715455
Groups	investigational
Description	PF-03715455 has been used in trials studying the treatment of Asthma, Pulmonary Disease, Chronic Obstructive, and Chronic Obstructive Pulmonary Disease (COPD).
Synonyms	PF-03715455
Categories	Amides Anions Aza Compounds Electrolytes Heterocyclic Compounds, Fused-Ring Hydrogen Sulfide Ions p38 Mitogen-Activated Protein Kinases, antagonists & inhibitors Pyrazoles Sulfur Compounds
CAS number	1056164-52-3

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1938400
PubChem	11714580
ChEMBL	CHEMBL1938400

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.