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EHD : Summary

Code

EHD

One-letter code

X

Molecule name

4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIBENZO[B,H]FLUORENE-3,13-DIONE

Synonyms

CAMPTOTHECIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Formula

C20 H16 N2 O4

Formal charge

0

Molecular weight

348.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(cc3C4)cccc5
SMILES CACTVS 3.341 CC[C]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O
SMILES OpenEye OEToolkits 1.5.0 CCC1(C2=C(COC1=O)C(=O)N3Cc4cc5ccccc5nc4C3=C2)O
Canonical SMILES CACTVS 3.341 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4cc5ccccc5nc4C3=C2)O

IUPAC InChI

InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

IUPAC InChI key

VSJKWCGYPAHWDS-FQEVSTJZSA-N
EHD

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned