Chemical Components in the PDB

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NGV : Summary

Code

NGV

One-letter code

X

Molecule name

METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TETRAHYDROTETRACENE-1-CARBOXYLATE

Synonyms

NOGALAVIKETONE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate
OpenEye OEToolkits 1.5.0 methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate

Formula

C21 H14 O7

Formal charge

0

Molecular weight

378.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c4c(C(=O)c2c1cccc2O)c(O)c3c(C(=C(C)CC3=O)C(=O)OC)c4
SMILES CACTVS 3.341 COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12
SMILES OpenEye OEToolkits 1.5.0 CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC

IUPAC InChI

InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3

IUPAC InChI key

QHNJNOBWURJIEK-UHFFFAOYSA-N
NGV

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned