Chemical Components in the PDB

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YIS : Summary

Code

YIS

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 1.7.2 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

Formal charge

0

Molecular weight

700.273 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

VGEXRDWWPSGZDH-UHFFFAOYSA-N
YIS

wwPDB Information

Atom count

82 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-16

Last modified at

2011-11-25

Status

Released

Obsoleted

Not Assigned