Chemical Components in the PDB

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LVT : Summary

Code

LVT

One-letter code

X

Molecule name

octa-anionic calix[4]arene

Systematic names

Not Assigned

Formula

C36 H32 O24 S4

Formal charge

0

Molecular weight

976.885 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)

IUPAC InChI key

JUMSFKUQLZLREY-UHFFFAOYSA-N
LVT

wwPDB Information

Atom count

96 (64 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-17

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned