Chemical Components in the PDB

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TJC : Summary

Code

TJC

One-letter code

X

Molecule name

{5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
OpenEye OEToolkits 2.0.7 2-[5-[[5-[(4-~{tert}-butylphenyl)methylcarbamoyl]-2,3-dimethyl-indol-1-yl]methyl]-2-chloranyl-phenoxy]ethanoic acid

Formula

C31 H33 Cl N2 O4

Formal charge

0

Molecular weight

533.058 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1ccc(cc1)CNC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OCC(=O)O)c1)c(C)c2C
SMILES CACTVS 3.385 Cc1n(Cc2ccc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NCc4ccc(cc4)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(c2c1cc(cc2)C(=O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(=O)O)Cl)C
Canonical SMILES CACTVS 3.385 Cc1n(Cc2ccc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NCc4ccc(cc4)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(c2c1cc(cc2)C(=O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(=O)O)Cl)C

IUPAC InChI

InChI=1S/C31H33ClN2O4/c1-19-20(2)34(17-22-8-12-26(32)28(14-22)38-18-29(35)36)27-13-9-23(15-25(19)27)30(37)33-16-21-6-10-24(11-7-21)31(3,4)5/h6-15H,16-18H2,1-5H3,(H,33,37)(H,35,36)

IUPAC InChI key

QBNWQJLTDJWRLS-UHFFFAOYSA-N
TJC

wwPDB Information

Atom count

71 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-25

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned