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QY7 : Summary

Code

QY7

One-letter code

X

Molecule name

3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits 2.0.7 3-[3-~{tert}-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-yl-indol-2-yl]-2,2-dimethyl-propanoic acid

Formula

C27 H34 Cl N O2 S

Formal charge

0

Molecular weight

472.082 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C(O)=O)(C)C)Cc3ccc(cc3)Cl
SMILES CACTVS 3.385 CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C

IUPAC InChI

InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

IUPAC InChI key

QAOAOVKBIIKRNL-UHFFFAOYSA-N
QY7

wwPDB Information

Atom count

66 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-14

Last modified at

2020-11-27

Status

Released

Obsoleted

Not Assigned