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3KF : Summary

Code

3KF

One-letter code

X

Molecule name

(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
OpenEye OEToolkits 1.9.2 (2S,3R,4S,4aR)-2,3,4,7-tetrakis(oxidanyl)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

Formula

C14 H13 N O7

Formal charge

0

Molecular weight

307.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC4C(c3c1c(O)c2OCOc2c3)=CC(O)C(O)C4O
SMILES CACTVS 3.385 O[CH]1C=C2[CH](NC(=O)c3c(O)c4OCOc4cc23)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c2c(c(c3c1OCO3)O)C(=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O

IUPAC InChI

InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1

IUPAC InChI key

LZAZURSABQIKGB-AEKGRLRDSA-N
3KF

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-03

Last modified at

2014-10-17

Status

Released

Obsoleted

Not Assigned