Chemical Components in the PDB

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6VJ : Summary

Code

6VJ

One-letter code

X

Molecule name

Phenyl-trisulfonatocalix[4]arene

Systematic names

Not Assigned

Formula

C34 H28 O13 S3

Formal charge

0

Molecular weight

740.773 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)c2cc3c(c(c2)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
Canonical SMILES CACTVS 3.385 Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)c2cc3c(c(c2)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O

IUPAC InChI

InChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)

IUPAC InChI key

YFNBDSGSCMLGRM-UHFFFAOYSA-N
6VJ

wwPDB Information

Atom count

78 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-05

Last modified at

2017-07-07

Status

Released

Obsoleted

Not Assigned