Chemical Components in the PDB

pdbe.org/chem
spacer

JYI : Summary

Code

JYI

One-letter code

X

Molecule name

3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
OpenEye OEToolkits 1.7.6 3-chloranyl-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid

Formula

C27 H23 Cl O2

Formal charge

0

Molecular weight

414.923 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(c(Cl)c1)\C=C\c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
SMILES CACTVS 3.370 CC1(C)CC=C(c2ccccc2)c3cc(C=Cc4ccc(cc4Cl)C(O)=O)ccc13
SMILES OpenEye OEToolkits 1.7.6 CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3Cl)C(=O)O)c4ccccc4)C
Canonical SMILES CACTVS 3.370 CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(cc4Cl)C(O)=O)ccc13
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3Cl)C(=O)O)c4ccccc4)C

IUPAC InChI

InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+

IUPAC InChI key

FRTYVAKGTFXRNY-CSKARUKUSA-N
JYI

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned