Chemical Components in the PDB

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VA9 : Summary

Code

VA9

One-letter code

X

Molecule name

7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid

Formula

C26 H19 N O12

Formal charge

0

Molecular weight

537.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCCc1ccc(c(c1)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCCc1ccc(c(c1)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C26H19NO12/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39)

IUPAC InChI key

IHLWXZNPOVMUFQ-UHFFFAOYSA-N
VA9

wwPDB Information

Atom count

58 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-11

Last modified at

2023-08-11

Status

Released

Obsoleted

Not Assigned