Chemical Components in the PDB

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4DV : Summary

Code

4DV

One-letter code

X

Molecule name

3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits 1.9.2 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoranyl-4-(2-methylphenyl)phenyl]-3-methyl-indol-2-yl]-2,2-dimethyl-propanoic acid

Formula

C34 H31 Cl F N O2

Formal charge

0

Molecular weight

540.067 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(Cc5n(Cc1ccc(Cl)cc1)c2c(cc(cc2)c3ccc(c(c3)F)c4ccccc4C)c5C)(C)C
SMILES CACTVS 3.385 Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc5)c(CC(C)(C)C(O)=O)c(C)c4c3
SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1c2ccc(cc2F)c3ccc4c(c3)c(c(n4Cc5ccc(cc5)Cl)CC(C)(C)C(=O)O)C
Canonical SMILES CACTVS 3.385 Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc5)c(CC(C)(C)C(O)=O)c(C)c4c3
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1c2ccc(cc2F)c3ccc4c(c3)c(c(n4Cc5ccc(cc5)Cl)CC(C)(C)C(=O)O)C

IUPAC InChI

InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)

IUPAC InChI key

IYCJVTFMIQICDJ-UHFFFAOYSA-N
4DV

wwPDB Information

Atom count

70 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-04

Last modified at

2015-07-10

Status

Released

Obsoleted

Not Assigned